LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.09774 4.09774 4.09774 Created orthogonal box = (0 0 0) to (5.01869 2.89754 137.218) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.69159 5.79508 7.0975 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 2 1 31 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -325.72964 -325.72964 2640.9944 -1824.6627 -1824.6627 11572.309 -325.72964 0 100 -326.53285 -326.53285 -5.0847738 6.6520571 -39.46619 17.559811 -326.53285 0 200 -326.54239 -326.54239 15.02703 -34.891742 42.329971 37.642862 -326.54239 0 300 -326.54461 -326.54461 12.521207 20.012335 16.910307 0.64097969 -326.54461 0 400 -326.60054 -326.60054 789.61336 5367.6133 -805.29591 -2193.4773 -326.60054 0 500 -327.23109 -327.23109 -591.01428 -362.07986 -856.38739 -554.57559 -327.23109 0 600 -327.3226 -327.3226 253.8961 218.41563 906.17007 -362.89741 -327.3226 0 700 -327.35601 -327.35601 29.058645 73.590008 48.561953 -34.976025 -327.35601 0 800 -327.38226 -327.38226 23.968777 59.568753 -179.33172 191.66929 -327.38226 0 900 -327.38845 -327.38845 2.4252007 5.2751914 14.186714 -12.186303 -327.38845 0 1000 -327.39348 -327.39348 -92.119914 -114.66497 -62.19873 -99.496042 -327.39348 0 1100 -327.39799 -327.39799 -121.08792 -129.73364 -83.95045 -149.57968 -327.39799 0 1200 -327.40194 -327.40194 -12.739497 2.487833 -60.629081 19.922757 -327.40194 0 1300 -327.40303 -327.40303 -6.0241023 -6.9537394 -46.918872 35.800304 -327.40303 0 1400 -327.40556 -327.40556 -10.972157 -10.774451 21.009891 -43.15191 -327.40556 0 1500 -327.40574 -327.40574 7.9811879 14.054668 0.1231144 9.7657812 -327.40574 0 1600 -327.40581 -327.40581 3.0672765 10.649136 -6.4278091 4.9805029 -327.40581 0 1700 -327.40583 -327.40583 1.5374648 -1.5062174 0.3607828 5.7578288 -327.40583 0 1800 -327.40583 -327.40583 5.2045981 0.29135097 7.6905576 7.6318857 -327.40583 0 1900 -327.40584 -327.40584 -0.22268434 0.4795582 -0.81384191 -0.33376931 -327.40584 0 2000 -327.40584 -327.40584 1.0622794 0.019839823 1.5069859 1.6600126 -327.40584 0 2100 -327.40584 -327.40584 -0.059061604 0.011967697 0.79673856 -0.98589107 -327.40584 0 2200 -327.40584 -327.40584 0.057691259 0.066545854 0.054392861 0.052135061 -327.40584 0 2300 -327.40584 -327.40584 0.1178425 0.36029672 -0.25696142 0.25019219 -327.40584 0 2332 -327.40584 -327.40584 0.023378724 0.046741003 0.027646386 -0.004251216 -327.40584 0 Loop time of 4.07438 on 1 procs for 2332 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.729642399 -327.405840583 -327.405840583 Force two-norm initial, final = 15.9738 0.000112012 Force max component initial, final = 14.4126 5.83843e-05 Final line search alpha, max atom move = 1 5.83843e-05 Iterations, force evaluations = 2332 4663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7737 | 2.7737 | 2.7737 | 0.0 | 68.08 Neigh | 0.81201 | 0.81201 | 0.81201 | 0.0 | 19.93 Comm | 0.17501 | 0.17501 | 0.17501 | 0.0 | 4.30 Output | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.313 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19627 ave 19627 max 19627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19627 Ave neighs/atom = 169.198 Neighbor list builds = 1172 Dangerous builds = 709 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2332 -325.69249 -325.69249 2656.7684 2373.1744 -5961.0132 11558.144 -325.69249 0 2400 -326.99106 -326.99106 -1791.1155 -1337.701 -1748.4159 -2287.2296 -326.99106 0 2500 -327.26305 -327.26305 192.93564 411.33862 37.447324 130.02097 -327.26305 0 2600 -327.37512 -327.37512 128.1945 194.4161 102.96701 87.2004 -327.37512 0 2700 -327.38752 -327.38752 -9.893682 -28.763193 -42.799711 41.881857 -327.38752 0 2800 -327.38922 -327.38922 14.667834 8.1727404 30.030005 5.8007579 -327.38922 0 2900 -327.38983 -327.38983 -0.41033349 -8.1111523 11.598366 -4.7182136 -327.38983 0 3000 -327.39139 -327.39139 -0.50434051 -19.431218 -30.531014 48.44921 -327.39139 0 3100 -327.39146 -327.39146 -2.3299547 4.215838 -1.9889822 -9.2167199 -327.39146 0 3200 -327.39156 -327.39156 6.7681658 6.476269 8.3610014 5.4672271 -327.39156 0 3300 -327.39161 -327.39161 5.3796795 3.544191 13.535695 -0.94084758 -327.39161 0 3400 -327.39163 -327.39163 1.9436539 3.0482652 -0.34369311 3.1263895 -327.39163 0 3500 -327.39163 -327.39163 0.94111823 -2.7648815 -0.57188333 6.1601195 -327.39163 0 3600 -327.39164 -327.39164 -0.55237935 -1.4875599 -2.7931674 2.6235892 -327.39164 0 3700 -327.39164 -327.39164 1.5095799 1.2490967 1.1779235 2.1017197 -327.39164 0 3800 -327.39164 -327.39164 -0.12616897 0.14328497 0.59401917 -1.1158111 -327.39164 0 3900 -327.39164 -327.39164 0.49122872 0.50141016 0.33906004 0.63321598 -327.39164 0 4000 -327.39164 -327.39164 -0.54859125 -0.5524805 -0.11159977 -0.9816935 -327.39164 0 4100 -327.39164 -327.39164 0.213612 0.66955204 -0.18796501 0.15924896 -327.39164 0 4200 -327.39164 -327.39164 -0.030845614 -0.28774819 -0.1623799 0.35759125 -327.39164 0 4300 -327.39164 -327.39164 -0.0044407448 -0.024059394 0.022964472 -0.012227312 -327.39164 0 4377 -327.39164 -327.39164 0.0025749883 -0.00057059281 -0.00066705403 0.0089626119 -327.39164 0 Loop time of 3.26848 on 1 procs for 2045 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 = -325.692494169 -327.391642675 -327.391642675 Force two-norm initial, final = 17.5156 1.60775e-05 Force max component initial, final = 14.3956 1.11622e-05 Final line search alpha, max atom move = 1 1.11622e-05 Iterations, force evaluations = 2045 4089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4401 | 2.4401 | 2.4401 | 0.0 | 74.66 Neigh | 0.42622 | 0.42622 | 0.42622 | 0.0 | 13.04 Comm | 0.12855 | 0.12855 | 0.12855 | 0.0 | 3.93 Output | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.273 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 610 Dangerous builds = 371 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4377 -327.39164 -327.39164 0.0025749883 -0.00057059283 -0.00066705403 0.0089626117 -327.39164 0 4400 -327.39164 -327.39164 -5.2099943e-05 -0.0037248662 0.0031659491 0.00040261731 -327.39164 0 4453 -327.39164 -327.39164 1.1115728e-07 9.7923856e-07 -1.5647125e-06 9.1894583e-07 -327.39164 0 Loop time of 0.104691 on 1 procs for 76 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 = -327.391642675 -327.391642675 -327.391642675 Force two-norm initial, final = 1.47858e-05 1.19667e-08 Force max component initial, final = 1.11632e-05 2.69125e-09 Final line search alpha, max atom move = 1 2.69125e-09 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091061 | 0.091061 | 0.091061 | 0.0 | 86.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033698 | 0.0033698 | 0.0033698 | 0.0 | 3.22 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.03 Modify | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.14 Other | | 0.01008 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 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 : 4453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4453 -327.37566 -327.37566 26.581676 -485.98779 465.35197 100.38084 -327.37566 0 4500 -327.37596 -327.37596 0.44666701 -0.29495341 0.89668867 0.73826576 -327.37596 0 4600 -327.37596 -327.37596 -0.30519917 0.58638653 0.26799493 -1.769979 -327.37596 0 4700 -327.37596 -327.37596 -0.7950426 -0.47885209 0.34128694 -2.2475627 -327.37596 0 4800 -327.37596 -327.37596 0.59401009 1.0574782 0.30037383 0.42417822 -327.37596 0 4900 -327.37597 -327.37597 0.38752017 0.55980478 0.16045609 0.44229963 -327.37597 0 4979 -327.37597 -327.37597 0.00040937299 0.011103065 -0.0085955983 -0.0012793475 -327.37597 0 Loop time of 0.747724 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.375663324 -327.37596514 -327.37596514 Force two-norm initial, final = 0.848384 3.44103e-05 Force max component initial, final = 0.605311 1.38346e-05 Final line search alpha, max atom move = 1 1.38346e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6302 | 0.6302 | 0.6302 | 0.0 | 84.28 Neigh | 0.021128 | 0.021128 | 0.021128 | 0.0 | 2.83 Comm | 0.025163 | 0.025163 | 0.025163 | 0.0 | 3.37 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.13 Other | | 0.07007 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19639 ave 19639 max 19639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19639 Ave neighs/atom = 169.302 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 : 4979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4979 -327.33475 -327.33475 68.756532 -501.25184 449.14175 258.37969 -327.33475 0 5000 -327.33537 -327.33537 26.781011 -22.480147 89.142537 13.680644 -327.33537 0 5100 -327.33543 -327.33543 0.84190303 2.3791335 -1.37334 1.5199156 -327.33543 0 5200 -327.33543 -327.33543 0.0108634 -0.51488896 -1.2430257 1.7905048 -327.33543 0 5300 -327.33543 -327.33543 0.0012073199 0.016241375 0.010717875 -0.023337291 -327.33543 0 5381 -327.33543 -327.33543 0.014206083 0.0066973004 0.017453583 0.018467367 -327.33543 0 Loop time of 0.587398 on 1 procs for 402 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 = -327.33475327 -327.335428578 -327.335428578 Force two-norm initial, final = 0.903101 3.29116e-05 Force max component initial, final = 0.624339 2.30008e-05 Final line search alpha, max atom move = 1 2.30008e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48058 | 0.48058 | 0.48058 | 0.0 | 81.81 Neigh | 0.032109 | 0.032109 | 0.032109 | 0.0 | 5.47 Comm | 0.020592 | 0.020592 | 0.020592 | 0.0 | 3.51 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.13 Other | | 0.05322 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19647 ave 19647 max 19647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19647 Ave neighs/atom = 169.371 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 : 5381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5381 -327.28001 -327.28001 24.916041 -520.26054 267.93381 327.07486 -327.28001 0 5400 -327.28079 -327.28079 -7.2744805 -12.105587 2.8633903 -12.581245 -327.28079 0 5500 -327.28089 -327.28089 -4.0225803 -9.5146168 4.4573736 -7.0104976 -327.28089 0 5600 -327.28089 -327.28089 0.044539034 0.1961556 -0.24624329 0.18370479 -327.28089 0 5700 -327.28089 -327.28089 -0.0033886987 -0.0040176376 -0.0021894124 -0.0039590462 -327.28089 0 5800 -327.28089 -327.28089 -0.00049068106 -0.00082994409 -0.0001423341 -0.00049976499 -327.28089 0 5900 -327.28089 -327.28089 -3.6330282e-09 -4.388906e-10 2.3391959e-08 -3.3852153e-08 -327.28089 0 5978 -327.28089 -327.28089 -2.1410641e-09 -2.989379e-09 -2.6724579e-09 -7.6135531e-10 -327.28089 0 Loop time of 0.865148 on 1 procs for 597 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.280013676 -327.280891518 -327.280891518 Force two-norm initial, final = 0.843677 5.48764e-12 Force max component initial, final = 0.648058 3.72507e-12 Final line search alpha, max atom move = 1 3.72507e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71699 | 0.71699 | 0.71699 | 0.0 | 82.87 Neigh | 0.037885 | 0.037885 | 0.037885 | 0.0 | 4.38 Comm | 0.029748 | 0.029748 | 0.029748 | 0.0 | 3.44 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.13 Other | | 0.07923 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19679 ave 19679 max 19679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19679 Ave neighs/atom = 169.647 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 : 5978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5978 -327.22113 -327.22113 100.61528 -430.34716 351.18525 381.00774 -327.22113 0 6000 -327.2221 -327.2221 4.4557617 -4.4602843 19.853438 -2.0258689 -327.2221 0 6100 -327.22223 -327.22223 1.298402 9.2804179 2.4050107 -7.7902227 -327.22223 0 6200 -327.22223 -327.22223 1.4533923 -0.62101233 0.40371 4.5774791 -327.22223 0 6300 -327.22223 -327.22223 0.21342945 -0.12812984 0.7327596 0.035658602 -327.22223 0 6400 -327.22223 -327.22223 0.049567498 0.022182418 0.09430281 0.032217266 -327.22223 0 6453 -327.22223 -327.22223 -0.0030323299 -0.0031616483 -0.0025425219 -0.0033928194 -327.22223 0 Loop time of 0.694093 on 1 procs for 475 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 = -327.221133801 -327.222233885 -327.222233885 Force two-norm initial, final = 0.850485 8.64185e-06 Force max component initial, final = 0.536072 4.22601e-06 Final line search alpha, max atom move = 1 4.22601e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57042 | 0.57042 | 0.57042 | 0.0 | 82.18 Neigh | 0.035266 | 0.035266 | 0.035266 | 0.0 | 5.08 Comm | 0.024127 | 0.024127 | 0.024127 | 0.0 | 3.48 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.13 Other | | 0.06324 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6453 -327.16571 -327.16571 96.488529 -355.84954 287.30266 358.01246 -327.16571 0 6500 -327.16661 -327.16661 13.492508 -4.5280366 39.964074 5.0414874 -327.16661 0 6600 -327.16664 -327.16664 -1.7287199 -3.3291976 -2.4521435 0.59518153 -327.16664 0 6700 -327.16664 -327.16664 -1.0050089 -1.1858532 -2.0811292 0.25195558 -327.16664 0 6800 -327.16664 -327.16664 -0.56031999 -0.81296405 -0.29074047 -0.57725546 -327.16664 0 6900 -327.16664 -327.16664 0.058440814 -0.013290438 0.10925531 0.079357567 -327.16664 0 7000 -327.16664 -327.16664 0.0042482436 0.0053309314 -0.0026283884 0.010042188 -327.16664 0 7001 -327.16664 -327.16664 -0.0074555513 0.018373677 -0.018031556 -0.022708774 -327.16664 0 Loop time of 0.799785 on 1 procs for 548 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 = -327.165710459 -327.166640457 -327.166640457 Force two-norm initial, final = 0.735095 4.41887e-05 Force max component initial, final = 0.446011 2.82886e-05 Final line search alpha, max atom move = 1 2.82886e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65963 | 0.65963 | 0.65963 | 0.0 | 82.48 Neigh | 0.038241 | 0.038241 | 0.038241 | 0.0 | 4.78 Comm | 0.027728 | 0.027728 | 0.027728 | 0.0 | 3.47 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.13 Other | | 0.07296 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7001 -327.11963 -327.11963 81.712323 -265.12756 216.49532 293.7692 -327.11963 0 7100 -327.12023 -327.12023 -1.7188515 -3.0906276 -0.4168443 -1.6490824 -327.12023 0 7200 -327.12023 -327.12023 0.23178556 0.036822081 0.23279179 0.42574281 -327.12023 0 7300 -327.12023 -327.12023 0.10980507 -0.24894952 0.043269171 0.53509555 -327.12023 0 7400 -327.12023 -327.12023 0.063736847 0.38335533 -0.33456402 0.14241923 -327.12023 0 7500 -327.12023 -327.12023 1.1375229e-05 0.00038886747 2.1209829e-05 -0.00037595161 -327.12023 0 7599 -327.12023 -327.12023 -7.4932126e-05 -5.1603743e-05 -3.526153e-05 -0.00013793111 -327.12023 0 Loop time of 0.857782 on 1 procs for 598 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.119625093 -327.120234258 -327.120234258 Force two-norm initial, final = 0.571792 1.89003e-07 Force max component initial, final = 0.366013 1.71842e-07 Final line search alpha, max atom move = 1 1.71842e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72334 | 0.72334 | 0.72334 | 0.0 | 84.33 Neigh | 0.024268 | 0.024268 | 0.024268 | 0.0 | 2.83 Comm | 0.028895 | 0.028895 | 0.028895 | 0.0 | 3.37 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.13 Other | | 0.07998 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7599 -327.08722 -327.08722 92.887941 -114.91401 180.67235 212.90548 -327.08722 0 7600 -327.08725 -327.08725 -67.046423 -103.70223 -28.598325 -68.838717 -327.08725 0 7700 -327.08753 -327.08753 2.0730664 2.3878155 -0.033244039 3.8646277 -327.08753 0 7800 -327.08753 -327.08753 -0.17361054 0.41431937 -0.79009853 -0.14505246 -327.08753 0 7900 -327.08753 -327.08753 -0.11974444 0.26700113 -0.44306973 -0.18316471 -327.08753 0 8000 -327.08753 -327.08753 0.0022807832 0.074356375 -0.038730907 -0.028783119 -327.08753 0 8099 -327.08753 -327.08753 -0.00017868399 -0.00024063158 -0.00011862213 -0.00017679825 -327.08753 0 Loop time of 0.715457 on 1 procs for 500 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.087222229 -327.087528292 -327.087528292 Force two-norm initial, final = 0.383641 5.22588e-07 Force max component initial, final = 0.265285 2.99885e-07 Final line search alpha, max atom move = 1 2.99885e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6033 | 0.6033 | 0.6033 | 0.0 | 84.32 Neigh | 0.020721 | 0.020721 | 0.020721 | 0.0 | 2.90 Comm | 0.023903 | 0.023903 | 0.023903 | 0.0 | 3.34 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.13 Other | | 0.06647 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 8099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8099 -327.07333 -327.07333 128.12672 57.813679 132.75669 193.80979 -327.07333 0 8100 -327.07335 -327.07335 -20.22959 -49.155321 -12.650638 1.1171885 -327.07335 0 8200 -327.07349 -327.07349 0.092278847 0.034651252 0.16309533 0.079089961 -327.07349 0 8300 -327.07349 -327.07349 -0.15574581 -0.34977596 -0.26635173 0.14889025 -327.07349 0 8400 -327.07349 -327.07349 0.056597699 0.060657526 0.071195451 0.037940121 -327.07349 0 8500 -327.07349 -327.07349 0.0012789751 -0.041056029 0.0053747443 0.03951821 -327.07349 0 8600 -327.07349 -327.07349 0.004278202 0.0015052368 0.0074366427 0.0038927266 -327.07349 0 8656 -327.07349 -327.07349 0.00031772379 0.00028484045 0.0019002688 -0.0012319379 -327.07349 0 Loop time of 0.804207 on 1 procs for 557 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.073332022 -327.073494714 -327.073494714 Force two-norm initial, final = 0.304768 2.85763e-06 Force max component initial, final = 0.241514 2.36822e-06 Final line search alpha, max atom move = 1 2.36822e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67362 | 0.67362 | 0.67362 | 0.0 | 83.76 Neigh | 0.027278 | 0.027278 | 0.027278 | 0.0 | 3.39 Comm | 0.027455 | 0.027455 | 0.027455 | 0.0 | 3.41 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.13 Other | | 0.0746 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8656 -327.07819 -327.07819 27.726061 60.736591 -25.065955 47.507548 -327.07819 0 8700 -327.07826 -327.07826 -18.95088 -6.5556669 -30.150202 -20.146772 -327.07826 0 8800 -327.07827 -327.07827 1.4206444 3.2214391 -0.90734876 1.9478428 -327.07827 0 8900 -327.07827 -327.07827 -0.19443297 -0.95338003 -0.36392803 0.73400913 -327.07827 0 9000 -327.07827 -327.07827 -0.45527247 -1.1401998 -0.50716704 0.28154938 -327.07827 0 9100 -327.07827 -327.07827 0.092192396 0.063897132 0.098458728 0.11422133 -327.07827 0 9200 -327.07827 -327.07827 -0.00043981865 -0.017664452 0.014491262 0.0018537339 -327.07827 0 9237 -327.07827 -327.07827 0.012996885 0.02238499 0.031702356 -0.015096691 -327.07827 0 Loop time of 0.834764 on 1 procs for 581 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.078186961 -327.078272373 -327.078272373 Force two-norm initial, final = 0.105471 6.68606e-05 Force max component initial, final = 0.075696 3.95129e-05 Final line search alpha, max atom move = 1 3.95129e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70067 | 0.70067 | 0.70067 | 0.0 | 83.94 Neigh | 0.027187 | 0.027187 | 0.027187 | 0.0 | 3.26 Comm | 0.028185 | 0.028185 | 0.028185 | 0.0 | 3.38 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.13 Other | | 0.07743 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 9237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9237 -327.10197 -327.10197 -73.437506 85.173309 -141.33102 -164.1548 -327.10197 0 9300 -327.10216 -327.10216 -0.73030908 -1.5237623 1.3378873 -2.0050522 -327.10216 0 9400 -327.10216 -327.10216 -0.068426416 0.097186716 -0.81505244 0.51258647 -327.10216 0 9500 -327.10216 -327.10216 0.041989229 -0.0019028023 -0.68295899 0.81082947 -327.10216 0 9600 -327.10216 -327.10216 -0.005369986 -0.055616548 0.0036223694 0.035884221 -327.10216 0 9700 -327.10216 -327.10216 0.033839148 0.022631707 0.042562516 0.03632322 -327.10216 0 9704 -327.10216 -327.10216 0.02478391 0.035286031 0.0065062703 0.032559429 -327.10216 0 Loop time of 0.677898 on 1 procs for 467 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 = -327.10196808 -327.102164223 -327.102164223 Force two-norm initial, final = 0.296311 6.09379e-05 Force max component initial, final = 0.204592 4.39721e-05 Final line search alpha, max atom move = 1 4.39721e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56848 | 0.56848 | 0.56848 | 0.0 | 83.86 Neigh | 0.022861 | 0.022861 | 0.022861 | 0.0 | 3.37 Comm | 0.022969 | 0.022969 | 0.022969 | 0.0 | 3.39 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.14 Other | | 0.06248 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 9704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9704 -327.14014 -327.14014 -63.217701 231.84118 -175.39706 -246.09722 -327.14014 0 9800 -327.1406 -327.1406 -0.40807259 0.69597469 -1.4641123 -0.45608018 -327.1406 0 9900 -327.1406 -327.1406 -0.082384602 0.26812094 -0.3512942 -0.16398054 -327.1406 0 10000 -327.1406 -327.1406 0.084796022 -0.11146712 0.10401074 0.26184444 -327.1406 0 10100 -327.1406 -327.1406 0.0035132358 0.017031283 0.010243346 -0.016734921 -327.1406 0 10143 -327.1406 -327.1406 -4.4040381e-05 -0.0002819097 0.0001616288 -1.184025e-05 -327.1406 0 Loop time of 0.644948 on 1 procs for 439 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.140141635 -327.140602392 -327.140602392 Force two-norm initial, final = 0.483387 4.24779e-07 Force max component initial, final = 0.306696 3.51251e-07 Final line search alpha, max atom move = 1 3.51251e-07 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53012 | 0.53012 | 0.53012 | 0.0 | 82.20 Neigh | 0.033024 | 0.033024 | 0.033024 | 0.0 | 5.12 Comm | 0.022374 | 0.022374 | 0.022374 | 0.0 | 3.47 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.13 Other | | 0.05849 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 46 Dangerous builds = 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 : 10143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10143 -327.18844 -327.18844 -78.846437 320.88819 -242.95615 -314.47135 -327.18844 0 10200 -327.18917 -327.18917 12.046766 8.6540385 5.9149633 21.571296 -327.18917 0 10300 -327.18921 -327.18921 -0.24088019 -0.14946605 -0.35615677 -0.21701773 -327.18921 0 10400 -327.18921 -327.18921 0.50005189 0.95237865 0.3271844 0.22059262 -327.18921 0 10500 -327.18921 -327.18921 0.0007411116 0.021909073 0.017761756 -0.037447494 -327.18921 0 10536 -327.18921 -327.18921 0.0046129677 0.012321109 -0.0065738788 0.0080916726 -327.18921 0 Loop time of 0.601936 on 1 procs for 393 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.188435159 -327.189207344 -327.189207344 Force two-norm initial, final = 0.647196 2.2951e-05 Force max component initial, final = 0.399877 1.53495e-05 Final line search alpha, max atom move = 1 1.53495e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47623 | 0.47623 | 0.47623 | 0.0 | 79.12 Neigh | 0.050076 | 0.050076 | 0.050076 | 0.0 | 8.32 Comm | 0.021904 | 0.021904 | 0.021904 | 0.0 | 3.64 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.13 Other | | 0.05284 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19599 ave 19599 max 19599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19599 Ave neighs/atom = 168.957 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10536 -327.24149 -327.24149 -85.170465 396.25336 -304.96233 -346.80242 -327.24149 0 10600 -327.24244 -327.24244 13.789499 17.920495 22.035965 1.4120379 -327.24244 0 10700 -327.24247 -327.24247 0.90445518 1.7201007 -0.2884882 1.2817531 -327.24247 0 10800 -327.24247 -327.24247 -0.053264491 0.76921448 -0.48154607 -0.44746189 -327.24247 0 10900 -327.24247 -327.24247 0.26392263 0.44704394 0.12345294 0.22127099 -327.24247 0 10946 -327.24247 -327.24247 0.0092054423 0.017330428 0.0072347371 0.0030511621 -327.24247 0 Loop time of 0.629249 on 1 procs for 410 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 = -327.241490519 -327.242471042 -327.242471042 Force two-norm initial, final = 0.769343 4.00033e-05 Force max component initial, final = 0.493753 2.15868e-05 Final line search alpha, max atom move = 1 2.15868e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49694 | 0.49694 | 0.49694 | 0.0 | 78.97 Neigh | 0.052824 | 0.052824 | 0.052824 | 0.0 | 8.39 Comm | 0.023015 | 0.023015 | 0.023015 | 0.0 | 3.66 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.13 Other | | 0.05557 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10946 -327.29261 -327.29261 -80.761163 461.79254 -300.79341 -403.28262 -327.29261 0 11000 -327.29365 -327.29365 10.715412 14.989745 12.833349 4.323142 -327.29365 0 11100 -327.29372 -327.29372 -5.2837355 -2.5009229 -5.4346523 -7.9156314 -327.29372 0 11200 -327.29373 -327.29373 0.12015199 1.0283525 -2.2040342 1.5361377 -327.29373 0 11300 -327.29373 -327.29373 0.00025726274 0.0001705101 0.00030603291 0.00029524522 -327.29373 0 11400 -327.29373 -327.29373 5.3169464e-05 -0.00080873627 0.00018943196 0.0007788127 -327.29373 0 11500 -327.29373 -327.29373 -8.4673633e-09 3.6758559e-08 2.5500517e-08 -8.7661166e-08 -327.29373 0 11600 -327.29373 -327.29373 7.3124491e-09 1.0018867e-08 1.0853485e-08 1.0649959e-09 -327.29373 0 11668 -327.29373 -327.29373 5.5631591e-09 5.7806299e-09 5.7341372e-09 5.17471e-09 -327.29373 0 Loop time of 1.10083 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.292607784 -327.293726382 -327.293726382 Force two-norm initial, final = 0.860291 1.75681e-11 Force max component initial, final = 0.575367 7.19939e-12 Final line search alpha, max atom move = 1 7.19939e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87508 | 0.87508 | 0.87508 | 0.0 | 79.49 Neigh | 0.086912 | 0.086912 | 0.086912 | 0.0 | 7.90 Comm | 0.040019 | 0.040019 | 0.040019 | 0.0 | 3.64 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0013974 | 0.0013974 | 0.0013974 | 0.0 | 0.13 Other | | 0.09724 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11668 -327.33524 -327.33524 -101.04351 429.63659 -415.98979 -316.77733 -327.33524 0 11700 -327.33614 -327.33614 -29.240997 -0.31974467 -44.596175 -42.80707 -327.33614 0 11800 -327.33625 -327.33625 -5.7786849 -6.4422535 -4.3637284 -6.5300729 -327.33625 0 11900 -327.33625 -327.33625 0.20489039 0.83724773 -0.92977765 0.70720109 -327.33625 0 12000 -327.33625 -327.33625 0.26693204 0.35149339 0.12137963 0.32792311 -327.33625 0 12100 -327.33625 -327.33625 -0.090697567 -0.27145321 -0.21120875 0.21056925 -327.33625 0 12200 -327.33625 -327.33625 -0.01557208 -0.038710646 -0.028502491 0.020496897 -327.33625 0 12300 -327.33625 -327.33625 0.043112134 0.023147904 0.061935552 0.044252945 -327.33625 0 12399 -327.33625 -327.33625 -0.0054482754 -0.0073816773 -0.0021408198 -0.0068223289 -327.33625 0 Loop time of 1.07011 on 1 procs for 731 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 = -327.335235171 -327.336252235 -327.336252235 Force two-norm initial, final = 0.849906 1.29182e-05 Force max component initial, final = 0.535258 9.19175e-06 Final line search alpha, max atom move = 1 9.19175e-06 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88677 | 0.88677 | 0.88677 | 0.0 | 82.87 Neigh | 0.046952 | 0.046952 | 0.046952 | 0.0 | 4.39 Comm | 0.036798 | 0.036798 | 0.036798 | 0.0 | 3.44 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.0014045 | 0.0014045 | 0.0014045 | 0.0 | 0.13 Other | | 0.09798 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19567 ave 19567 max 19567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19567 Ave neighs/atom = 168.681 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12399 -327.35912 -327.35912 -71.144389 430.65531 -450.58202 -193.50646 -327.35912 0 12400 -327.35931 -327.35931 79.403114 106.98398 25.468698 105.75666 -327.35931 0 12500 -327.35955 -327.35955 1.7666292 -1.3320309 1.8495702 4.7823483 -327.35955 0 12600 -327.35956 -327.35956 0.33045153 -0.0503922 2.356763 -1.3150163 -327.35956 0 12700 -327.35956 -327.35956 -0.011261519 0.34990789 -0.43681754 0.053125086 -327.35956 0 12800 -327.35956 -327.35956 -0.084738339 -0.083781225 -0.18162145 0.011187662 -327.35956 0 12900 -327.35956 -327.35956 -0.03738333 -0.056681676 -0.058104986 0.0026366719 -327.35956 0 13000 -327.35956 -327.35956 -0.0013108842 -0.0037213152 -0.0049806605 0.0047693232 -327.35956 0 13079 -327.35956 -327.35956 0.00045846835 0.0013934102 -0.0012514862 0.001233481 -327.35956 0 Loop time of 1.0151 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 = -327.359123554 -327.359561323 -327.359561323 Force two-norm initial, final = 0.815417 5.17744e-06 Force max component initial, final = 0.561259 1.73496e-06 Final line search alpha, max atom move = 1 1.73496e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83164 | 0.83164 | 0.83164 | 0.0 | 81.93 Neigh | 0.055806 | 0.055806 | 0.055806 | 0.0 | 5.50 Comm | 0.035137 | 0.035137 | 0.035137 | 0.0 | 3.46 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0013187 | 0.0013187 | 0.0013187 | 0.0 | 0.13 Other | | 0.09101 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13079 -327.35233 -327.35233 45.678396 504.03535 -459.96773 92.967569 -327.35233 0 13100 -327.35262 -327.35262 12.238323 41.574845 4.2581153 -9.1179904 -327.35262 0 13200 -327.35264 -327.35264 -15.130655 -17.353015 -10.547417 -17.491532 -327.35264 0 13300 -327.35264 -327.35264 0.8437157 1.8461538 2.0902633 -1.40527 -327.35264 0 13400 -327.35264 -327.35264 -0.16547263 -0.22903482 -0.38860521 0.12122214 -327.35264 0 13500 -327.35264 -327.35264 -0.017242648 -0.0018376991 -0.031147731 -0.018742513 -327.35264 0 13600 -327.35264 -327.35264 -1.9240394e-05 0.00011667034 0.00010226503 -0.00027665656 -327.35264 0 13645 -327.35264 -327.35264 -2.8008066e-05 -0.00026171408 -0.00011227265 0.00028996253 -327.35264 0 Loop time of 0.815024 on 1 procs for 566 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 = -327.35232769 -327.352641682 -327.352641682 Force two-norm initial, final = 0.858527 5.07493e-07 Force max component initial, final = 0.627798 3.61162e-07 Final line search alpha, max atom move = 1 3.61162e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6905 | 0.6905 | 0.6905 | 0.0 | 84.72 Neigh | 0.021297 | 0.021297 | 0.021297 | 0.0 | 2.61 Comm | 0.026985 | 0.026985 | 0.026985 | 0.0 | 3.31 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.0011072 | 0.0011072 | 0.0011072 | 0.0 | 0.14 Other | | 0.07498 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 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 : 13645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13645 -327.30851 -327.30851 138.58883 366.62279 -368.4925 417.63621 -327.30851 0 13700 -327.30953 -327.30953 -37.043817 -44.074152 -22.355305 -44.701993 -327.30953 0 13800 -327.30959 -327.30959 1.9526558 1.6997522 2.8122802 1.3459351 -327.30959 0 13900 -327.3096 -327.3096 0.11765303 1.5230527 -0.34110908 -0.82898455 -327.3096 0 14000 -327.3096 -327.3096 0.44912442 0.64054727 0.64004872 0.066777279 -327.3096 0 14100 -327.3096 -327.3096 -0.50185168 -0.52250735 -0.31238571 -0.67066198 -327.3096 0 14200 -327.3096 -327.3096 -0.055009649 -0.48282445 0.21556987 0.10222564 -327.3096 0 14300 -327.3096 -327.3096 -0.047660663 -0.038679692 -0.071250037 -0.033052259 -327.3096 0 14400 -327.3096 -327.3096 0.0029003507 0.0063729965 0.0074516154 -0.0051235597 -327.3096 0 14500 -327.3096 -327.3096 -5.4406443e-08 -8.589332e-08 -5.0633871e-07 4.290127e-07 -327.3096 0 14600 -327.3096 -327.3096 5.2078792e-09 -1.5100371e-08 -6.4620681e-09 3.7186077e-08 -327.3096 0 14669 -327.3096 -327.3096 -3.3767645e-09 -3.3047577e-09 -2.0488744e-09 -4.7766614e-09 -327.3096 0 Loop time of 1.50593 on 1 procs for 1024 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.308513385 -327.309597004 -327.309597004 Force two-norm initial, final = 0.839472 1.19717e-11 Force max component initial, final = 0.520207 5.94942e-12 Final line search alpha, max atom move = 1 5.94942e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2432 | 1.2432 | 1.2432 | 0.0 | 82.56 Neigh | 0.071086 | 0.071086 | 0.071086 | 0.0 | 4.72 Comm | 0.051922 | 0.051922 | 0.051922 | 0.0 | 3.45 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.02 Modify | 0.0019693 | 0.0019693 | 0.0019693 | 0.0 | 0.13 Other | | 0.1374 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14669 -327.22661 -327.22661 200.00738 291.71832 -338.62208 646.92591 -327.22661 0 14700 -327.22897 -327.22897 17.263296 -53.331657 50.500707 54.620838 -327.22897 0 14800 -327.22925 -327.22925 -1.0557753 -0.57067263 0.83906994 -3.4357233 -327.22925 0 14900 -327.22926 -327.22926 0.20471176 -0.11769691 0.39453143 0.33730078 -327.22926 0 15000 -327.22926 -327.22926 1.1864277 0.47760639 -0.1332192 3.2148959 -327.22926 0 15100 -327.22926 -327.22926 -0.021906377 -0.079997687 -0.036702491 0.050981048 -327.22926 0 15200 -327.22926 -327.22926 0.0054552905 0.0086662735 0.0040488202 0.0036507778 -327.22926 0 15257 -327.22926 -327.22926 -0.0051710053 -0.05507915 0.020126131 0.019440003 -327.22926 0 Loop time of 0.895896 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.226609081 -327.22925841 -327.22925841 Force two-norm initial, final = 1.00345 7.78366e-05 Force max component initial, final = 0.805918 6.86193e-05 Final line search alpha, max atom move = 1 6.86193e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71169 | 0.71169 | 0.71169 | 0.0 | 79.44 Neigh | 0.072466 | 0.072466 | 0.072466 | 0.0 | 8.09 Comm | 0.03231 | 0.03231 | 0.03231 | 0.0 | 3.61 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.12 Other | | 0.07815 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15257 -327.10706 -327.10706 196.25574 142.95143 -373.17235 818.98815 -327.10706 0 15300 -327.11151 -327.11151 28.812128 9.0937006 98.749481 -21.406797 -327.11151 0 15400 -327.1117 -327.1117 -1.6344 0.68034193 -3.7923424 -1.7911995 -327.1117 0 15500 -327.11171 -327.11171 -2.0542592 4.6745702 0.12776201 -10.96511 -327.11171 0 15600 -327.11171 -327.11171 0.15021664 1.8011484 -1.6100672 0.25956865 -327.11171 0 15700 -327.11171 -327.11171 -0.023631138 -0.45081079 -0.13291708 0.51283445 -327.11171 0 15800 -327.11171 -327.11171 0.24526006 0.30645245 0.33975316 0.08957457 -327.11171 0 15900 -327.11171 -327.11171 -0.092744385 -0.084091019 -0.082701463 -0.11144067 -327.11171 0 16000 -327.11171 -327.11171 0.0061974902 -0.029510689 -0.024241125 0.072344285 -327.11171 0 16100 -327.11171 -327.11171 2.3783449e-06 9.7082445e-06 8.5454211e-06 -1.1118631e-05 -327.11171 0 16200 -327.11171 -327.11171 1.556347e-07 4.4317184e-07 -3.108505e-07 3.3458275e-07 -327.11171 0 16230 -327.11171 -327.11171 1.6279734e-07 3.2866014e-06 -3.1759294e-06 3.7772003e-07 -327.11171 0 Loop time of 1.42722 on 1 procs for 973 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 = -327.107064452 -327.111707952 -327.111707952 Force two-norm initial, final = 1.17596 5.93845e-09 Force max component initial, final = 1.02047 4.09579e-09 Final line search alpha, max atom move = 1 4.09579e-09 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.18 | 1.18 | 1.18 | 0.0 | 82.68 Neigh | 0.065315 | 0.065315 | 0.065315 | 0.0 | 4.58 Comm | 0.049239 | 0.049239 | 0.049239 | 0.0 | 3.45 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.02 Modify | 0.0019214 | 0.0019214 | 0.0019214 | 0.0 | 0.13 Other | | 0.1304 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16230 -326.95544 -326.95544 253.92456 22.76553 -317.66732 1056.6755 -326.95544 0 16300 -326.96264 -326.96264 8.8547045 8.193555 9.3100076 9.0605509 -326.96264 0 16400 -326.96275 -326.96275 1.6357369 1.13012 2.3302084 1.4468825 -326.96275 0 16500 -326.96275 -326.96275 -0.082792181 -0.22534054 0.013925314 -0.036961314 -326.96275 0 16600 -326.96275 -326.96275 0.0074410127 0.0060843287 -0.0068698383 0.023108548 -326.96275 0 16700 -326.96275 -326.96275 -5.5273012e-05 0.00025123967 -0.00047711132 6.0052614e-05 -326.96275 0 16800 -326.96275 -326.96275 -2.6053107e-07 -1.5994732e-06 -3.9013463e-06 4.7192263e-06 -326.96275 0 16900 -326.96275 -326.96275 8.0065898e-09 1.1165342e-08 1.7406936e-08 -4.5525095e-09 -326.96275 0 16932 -326.96275 -326.96275 1.1078058e-08 1.0050912e-08 5.4669621e-08 -3.1486358e-08 -326.96275 0 Loop time of 1.03581 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 = -326.955439847 -326.962751299 -326.962751299 Force two-norm initial, final = 1.42921 1.24133e-10 Force max component initial, final = 1.31689 6.81606e-11 Final line search alpha, max atom move = 1 6.81606e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84944 | 0.84944 | 0.84944 | 0.0 | 82.01 Neigh | 0.055601 | 0.055601 | 0.055601 | 0.0 | 5.37 Comm | 0.036005 | 0.036005 | 0.036005 | 0.0 | 3.48 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0013335 | 0.0013335 | 0.0013335 | 0.0 | 0.13 Other | | 0.09324 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4327 ave 4327 max 4327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16932 -326.78476 -326.78476 359.19623 72.627038 -252.22005 1257.1817 -326.78476 0 17000 -326.79435 -326.79435 10.636771 -15.977394 -39.379963 87.267672 -326.79435 0 17100 -326.79463 -326.79463 -3.4803742 -3.876817 -4.2584351 -2.3058707 -326.79463 0 17200 -326.79463 -326.79463 -1.0256855 -2.8891211 1.9063625 -2.0942978 -326.79463 0 17300 -326.79463 -326.79463 0.0083971474 0.0067166113 0.040356064 -0.021881233 -326.79463 0 17400 -326.79463 -326.79463 -0.038204534 -0.040473652 -0.013865212 -0.060274739 -326.79463 0 17500 -326.79463 -326.79463 -0.00015288829 -0.00015799487 -0.00017186732 -0.00012880268 -326.79463 0 17600 -326.79463 -326.79463 -7.8700826e-07 1.1142872e-06 3.321335e-06 -6.7966471e-06 -326.79463 0 17700 -326.79463 -326.79463 6.0103678e-09 4.7712375e-08 -5.6906522e-08 2.722525e-08 -326.79463 0 17770 -326.79463 -326.79463 5.381269e-09 4.9416983e-09 8.0175753e-09 3.1845332e-09 -326.79463 0 Loop time of 1.23828 on 1 procs for 838 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 = -326.784758432 -326.794630915 -326.794630915 Force two-norm initial, final = 1.66449 1.48386e-11 Force max component initial, final = 1.56718 9.99943e-12 Final line search alpha, max atom move = 1 9.99943e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0122 | 1.0122 | 1.0122 | 0.0 | 81.74 Neigh | 0.069829 | 0.069829 | 0.069829 | 0.0 | 5.64 Comm | 0.043212 | 0.043212 | 0.043212 | 0.0 | 3.49 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.02 Modify | 0.0015831 | 0.0015831 | 0.0015831 | 0.0 | 0.13 Other | | 0.1112 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 98 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17770 -326.60586 -326.60586 312.5638 -189.78939 -206.94316 1334.4239 -326.60586 0 17800 -326.61588 -326.61588 94.446429 190.21643 5.675935 87.446917 -326.61588 0 17900 -326.61658 -326.61658 1.3949852 -0.87312906 3.4423035 1.6157811 -326.61658 0 18000 -326.61659 -326.61659 0.085230306 -0.75944077 2.7463625 -1.7312308 -326.61659 0 18100 -326.61659 -326.61659 -0.073799162 0.036223499 -0.019878996 -0.23774199 -326.61659 0 18200 -326.61659 -326.61659 -0.23719738 -0.086902773 -0.70319372 0.07850435 -326.61659 0 18300 -326.61659 -326.61659 -0.061314708 -0.092989437 -0.00066103759 -0.090293648 -326.61659 0 18343 -326.61659 -326.61659 0.03924166 0.058383193 0.002705542 0.056636244 -326.61659 0 Loop time of 0.868262 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.605861126 -326.616591155 -326.616591155 Force two-norm initial, final = 1.76602 0.000105793 Force max component initial, final = 1.66411 7.2847e-05 Final line search alpha, max atom move = 1 7.2847e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70144 | 0.70144 | 0.70144 | 0.0 | 80.79 Neigh | 0.0585 | 0.0585 | 0.0585 | 0.0 | 6.74 Comm | 0.030603 | 0.030603 | 0.030603 | 0.0 | 3.52 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.03 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.12 Other | | 0.07638 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18343 -326.42602 -326.42602 320.1295 -248.4025 -159.60656 1368.3976 -326.42602 0 18400 -326.43649 -326.43649 -46.491271 -17.145949 -63.747864 -58.579999 -326.43649 0 18500 -326.43689 -326.43689 2.6361298 25.671268 -3.1017542 -14.661124 -326.43689 0 18600 -326.43693 -326.43693 0.068623521 -0.44124632 0.85990886 -0.21279198 -326.43693 0 18700 -326.43693 -326.43693 0.15065428 0.35801513 0.29147193 -0.19752422 -326.43693 0 18800 -326.43693 -326.43693 -0.0042591146 -0.00011622946 -0.10031418 0.087653068 -326.43693 0 18820 -326.43693 -326.43693 -0.0018968712 -0.0016120678 -0.0022359972 -0.0018425485 -326.43693 0 Loop time of 0.829392 on 1 procs for 477 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.426022501 -326.436928455 -326.436928455 Force two-norm initial, final = 1.81155 5.90729e-06 Force max component initial, final = 1.70708 2.7904e-06 Final line search alpha, max atom move = 1 2.7904e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58088 | 0.58088 | 0.58088 | 0.0 | 70.04 Neigh | 0.14806 | 0.14806 | 0.14806 | 0.0 | 17.85 Comm | 0.034148 | 0.034148 | 0.034148 | 0.0 | 4.12 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.11 Other | | 0.06521 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 204 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18820 -326.25417 -326.25417 277.14661 -353.76625 -138.55826 1323.7643 -326.25417 0 18900 -326.264 -326.264 -5.1273379 -15.227081 2.266695 -2.4216278 -326.264 0 19000 -326.26411 -326.26411 0.25714077 2.0833486 0.97807719 -2.2900035 -326.26411 0 19100 -326.26411 -326.26411 -1.2786573 1.607277 -2.2967564 -3.1464925 -326.26411 0 19200 -326.26411 -326.26411 0.28026115 0.23368748 0.28761124 0.31948474 -326.26411 0 19300 -326.26411 -326.26411 0.083064016 -0.067919288 0.136866 0.18024533 -326.26411 0 19400 -326.26411 -326.26411 0.015712771 -0.006801522 -0.066786307 0.12072614 -326.26411 0 19420 -326.26411 -326.26411 0.02762375 0.042801428 0.058771258 -0.018701435 -326.26411 0 Loop time of 0.913504 on 1 procs for 600 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.254168183 -326.264113605 -326.264113605 Force two-norm initial, final = 1.77909 9.44479e-05 Force max component initial, final = 1.65202 7.33667e-05 Final line search alpha, max atom move = 1 7.33667e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72757 | 0.72757 | 0.72757 | 0.0 | 79.65 Neigh | 0.070795 | 0.070795 | 0.070795 | 0.0 | 7.75 Comm | 0.033012 | 0.033012 | 0.033012 | 0.0 | 3.61 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 0.13 Other | | 0.08078 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 99 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19420 -326.09733 -326.09733 184.99573 -436.60416 -145.10179 1136.6932 -326.09733 0 19500 -326.10552 -326.10552 -5.4394961 -37.346449 -2.0962906 23.124252 -326.10552 0 19600 -326.10567 -326.10567 2.0853755 3.9998336 0.061938124 2.1943547 -326.10567 0 19700 -326.10568 -326.10568 0.19242728 -0.1392181 -0.22790313 0.94440306 -326.10568 0 19800 -326.10568 -326.10568 -0.048953887 -0.065347094 -0.092952642 0.011438074 -326.10568 0 19900 -326.10568 -326.10568 -0.00021640724 -0.00022282343 -0.00020485732 -0.00022154096 -326.10568 0 20000 -326.10568 -326.10568 -4.5202142e-05 -4.2543139e-05 -6.9703959e-05 -2.3359328e-05 -326.10568 0 20100 -326.10568 -326.10568 2.2019472e-08 1.5708346e-07 -7.3214364e-09 -8.3703609e-08 -326.10568 0 20184 -326.10568 -326.10568 -2.5007044e-09 -1.2012786e-09 3.9501671e-09 -1.0251002e-08 -326.10568 0 Loop time of 1.15823 on 1 procs for 764 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.097328485 -326.105675292 -326.105675292 Force two-norm initial, final = 1.58633 1.48766e-11 Force max component initial, final = 1.41905 1.27953e-11 Final line search alpha, max atom move = 1 1.27953e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92579 | 0.92579 | 0.92579 | 0.0 | 79.93 Neigh | 0.086288 | 0.086288 | 0.086288 | 0.0 | 7.45 Comm | 0.041718 | 0.041718 | 0.041718 | 0.0 | 3.60 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0014958 | 0.0014958 | 0.0014958 | 0.0 | 0.13 Other | | 0.1028 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 121 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20184 -325.95878 -325.95878 187.10969 -355.08071 -105.22674 1021.6365 -325.95878 0 20200 -325.9642 -325.9642 -95.239457 -154.40442 -12.776978 -118.53697 -325.9642 0 20300 -325.96506 -325.96506 1.5386538 -5.5197387 10.466097 -0.33039672 -325.96506 0 20400 -325.9651 -325.9651 -6.0844983 -9.0253821 -4.4927425 -4.7353704 -325.9651 0 20500 -325.9651 -325.9651 2.3064672 0.91389958 1.1884137 4.8170882 -325.9651 0 20600 -325.9651 -325.9651 -0.13360139 -0.44116531 -0.10725374 0.14761488 -325.9651 0 20700 -325.9651 -325.9651 -0.069916019 0.1600829 -0.29570907 -0.074121892 -325.9651 0 20800 -325.9651 -325.9651 -0.025537926 0.017051776 -0.0034813219 -0.090184232 -325.9651 0 20900 -325.9651 -325.9651 -2.4705389e-05 -0.00077308294 0.00070362541 -4.6586345e-06 -325.9651 0 20956 -325.9651 -325.9651 0.0014763259 0.0027131791 0.0011493996 0.00056639904 -325.9651 0 Loop time of 1.14667 on 1 procs for 772 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.958783531 -325.965098628 -325.965098628 Force two-norm initial, final = 1.40763 3.75601e-06 Force max component initial, final = 1.27583 3.38979e-06 Final line search alpha, max atom move = 1 3.38979e-06 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93572 | 0.93572 | 0.93572 | 0.0 | 81.60 Neigh | 0.065809 | 0.065809 | 0.065809 | 0.0 | 5.74 Comm | 0.040296 | 0.040296 | 0.040296 | 0.0 | 3.51 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.0014911 | 0.0014911 | 0.0014911 | 0.0 | 0.13 Other | | 0.1031 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 93 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20956 -325.84058 -325.84058 149.96255 -328.74395 -88.336241 866.96782 -325.84058 0 21000 -325.84487 -325.84487 43.418933 40.172985 60.993545 29.090268 -325.84487 0 21100 -325.84512 -325.84512 10.229415 11.764011 18.993788 -0.069553261 -325.84512 0 21200 -325.84512 -325.84512 -0.60544339 -0.96189236 -2.3680018 1.513564 -325.84512 0 21300 -325.84512 -325.84512 -1.4385122 -1.9014987 -1.4403668 -0.97367097 -325.84512 0 21400 -325.84512 -325.84512 -0.020853614 -1.0553096 0.51287248 0.47987624 -325.84512 0 21500 -325.84512 -325.84512 0.046780467 0.16030339 0.0014553112 -0.021417305 -325.84512 0 21600 -325.84512 -325.84512 -0.01073343 0.025330156 -0.048675977 -0.0088544701 -325.84512 0 21629 -325.84512 -325.84512 -0.000118989 -0.0043078586 0.0023568888 0.0015940027 -325.84512 0 Loop time of 1.00155 on 1 procs for 673 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 = -325.840581888 -325.845124497 -325.845124497 Force two-norm initial, final = 1.20635 1.63715e-05 Force max component initial, final = 1.08297 5.38319e-06 Final line search alpha, max atom move = 1 5.38319e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81441 | 0.81441 | 0.81441 | 0.0 | 81.31 Neigh | 0.060995 | 0.060995 | 0.060995 | 0.0 | 6.09 Comm | 0.035284 | 0.035284 | 0.035284 | 0.0 | 3.52 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0012705 | 0.0012705 | 0.0012705 | 0.0 | 0.13 Other | | 0.08938 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21629 -325.74444 -325.74444 177.05035 -226.20187 -40.318846 797.67176 -325.74444 0 21700 -325.74782 -325.74782 -1.4116266 2.5643807 2.1559083 -8.9551687 -325.74782 0 21800 -325.74788 -325.74788 0.64274447 0.028253825 -1.1524159 3.0523955 -325.74788 0 21900 -325.74788 -325.74788 -0.068093613 -0.17512887 -0.014575915 -0.014576057 -325.74788 0 22000 -325.74788 -325.74788 -0.0013287639 0.96666778 -0.75990653 -0.21074754 -325.74788 0 22100 -325.74788 -325.74788 0.026295475 0.10944479 -0.13381406 0.1032557 -325.74788 0 22200 -325.74788 -325.74788 0.00083642075 0.0013400704 0.0020597305 -0.00089053863 -325.74788 0 22300 -325.74788 -325.74788 0.00047329316 0.00021453442 0.00036498509 0.00084035996 -325.74788 0 22400 -325.74788 -325.74788 -2.1880406e-09 5.5404188e-09 -8.3159181e-09 -3.7886224e-09 -325.74788 0 22441 -325.74788 -325.74788 -1.9363584e-08 -2.6858232e-08 -2.1563429e-08 -9.66909e-09 -325.74788 0 Loop time of 1.19205 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.744440646 -325.747878633 -325.747878633 Force two-norm initial, final = 1.07138 4.96098e-11 Force max component initial, final = 0.996626 3.3569e-11 Final line search alpha, max atom move = 1 3.3569e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98147 | 0.98147 | 0.98147 | 0.0 | 82.33 Neigh | 0.059567 | 0.059567 | 0.059567 | 0.0 | 5.00 Comm | 0.041334 | 0.041334 | 0.041334 | 0.0 | 3.47 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.0015509 | 0.0015509 | 0.0015509 | 0.0 | 0.13 Other | | 0.1079 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22441 -325.67138 -325.67138 135.61277 -176.88076 -28.550155 612.26922 -325.67138 0 22500 -325.67336 -325.67336 -30.067156 -40.846133 -20.779419 -28.575915 -325.67336 0 22600 -325.6734 -325.6734 1.4481074 4.4955312 -2.5860821 2.4348732 -325.6734 0 22700 -325.67341 -325.67341 0.074826902 -0.14160615 -0.58928688 0.95537374 -325.67341 0 22800 -325.67341 -325.67341 -0.22087633 -0.16050203 -0.33420353 -0.16792343 -325.67341 0 22900 -325.67341 -325.67341 -0.054441796 -0.16969643 -0.13886263 0.14523367 -325.67341 0 23000 -325.67341 -325.67341 -0.00012584831 -0.00058075338 -0.00049070921 0.00069391765 -325.67341 0 23012 -325.67341 -325.67341 -0.0011768396 -9.2735796e-05 -0.0014395154 -0.0019982675 -325.67341 0 Loop time of 0.850563 on 1 procs for 571 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 = -325.671378677 -325.673406375 -325.673406375 Force two-norm initial, final = 0.823243 3.09682e-06 Force max component initial, final = 0.765167 2.49718e-06 Final line search alpha, max atom move = 1 2.49718e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69468 | 0.69468 | 0.69468 | 0.0 | 81.67 Neigh | 0.046862 | 0.046862 | 0.046862 | 0.0 | 5.51 Comm | 0.030528 | 0.030528 | 0.030528 | 0.0 | 3.59 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.13 Other | | 0.07718 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23012 -325.62138 -325.62138 92.812382 -122.11459 -19.096592 419.64833 -325.62138 0 23100 -325.62233 -325.62233 -1.4543725 -0.16834124 -7.1629337 2.9681573 -325.62233 0 23200 -325.62234 -325.62234 -0.53833233 1.675657 -0.98104629 -2.3096077 -325.62234 0 23300 -325.62234 -325.62234 0.26135039 0.98189943 -0.36760937 0.16976112 -325.62234 0 23400 -325.62234 -325.62234 -0.045447831 -0.12598416 -0.058168913 0.04780958 -325.62234 0 23500 -325.62234 -325.62234 -0.0067122284 0.14049445 0.089744633 -0.25037577 -325.62234 0 23600 -325.62234 -325.62234 0.0011954034 0.0013982598 0.0093161245 -0.0071281739 -325.62234 0 23613 -325.62234 -325.62234 -0.0090127392 -0.0028536663 0.00073327941 -0.024917831 -325.62234 0 Loop time of 0.885172 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.621379069 -325.622341551 -325.622341551 Force two-norm initial, final = 0.564607 3.14441e-05 Force max component initial, final = 0.524544 3.11456e-05 Final line search alpha, max atom move = 1 3.11456e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7302 | 0.7302 | 0.7302 | 0.0 | 82.49 Neigh | 0.042415 | 0.042415 | 0.042415 | 0.0 | 4.79 Comm | 0.03076 | 0.03076 | 0.03076 | 0.0 | 3.48 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 0.13 Other | | 0.08044 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 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 : 23613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23613 -325.59473 -325.59473 49.469642 -64.308594 -11.156395 223.87391 -325.59473 0 23700 -325.59501 -325.59501 8.6202754 -1.7987608 15.906257 11.75333 -325.59501 0 23800 -325.59502 -325.59502 -0.6117942 -1.0491882 -0.0046936272 -0.78150083 -325.59502 0 23900 -325.59502 -325.59502 0.034465419 0.2528099 -0.26393784 0.11452419 -325.59502 0 24000 -325.59502 -325.59502 0.044913344 -0.12255954 0.17790004 0.079399525 -325.59502 0 24100 -325.59502 -325.59502 1.5066518e-05 -0.00040555541 -0.00013879899 0.00058955395 -325.59502 0 24105 -325.59502 -325.59502 -0.00013265418 -5.0796145e-05 -0.00031985375 -2.7312637e-05 -325.59502 0 Loop time of 0.722137 on 1 procs for 492 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.594729033 -325.595015826 -325.595015826 Force two-norm initial, final = 0.301353 4.35265e-07 Force max component initial, final = 0.279871 3.99881e-07 Final line search alpha, max atom move = 1 3.99881e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59581 | 0.59581 | 0.59581 | 0.0 | 82.51 Neigh | 0.034179 | 0.034179 | 0.034179 | 0.0 | 4.73 Comm | 0.025107 | 0.025107 | 0.025107 | 0.0 | 3.48 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.13 Other | | 0.06595 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24105 -325.59155 -325.59155 6.2217962 -5.4499287 -4.0388479 28.154165 -325.59155 0 24200 -325.59157 -325.59157 1.1488036 -1.3678122 3.0824115 1.7318115 -325.59157 0 24300 -325.59157 -325.59157 0.002806174 0.072856411 -0.18619432 0.12175643 -325.59157 0 24400 -325.59157 -325.59157 -0.0772866 -0.30613629 0.29900107 -0.22472458 -325.59157 0 24500 -325.59157 -325.59157 -0.0033788916 0.020224203 -0.02778548 -0.0025753975 -325.59157 0 24600 -325.59157 -325.59157 -0.00032942048 -0.00018826807 -0.00037406169 -0.00042593167 -325.59157 0 24700 -325.59157 -325.59157 -8.8489198e-06 0.00011137037 -0.00011206152 -2.5855614e-05 -325.59157 0 24794 -325.59157 -325.59157 -2.4089532e-07 -1.0506293e-05 7.2169941e-06 2.5666128e-06 -325.59157 0 Loop time of 0.967857 on 1 procs for 689 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.591550538 -325.591571026 -325.591571026 Force two-norm initial, final = 0.041538 1.63007e-08 Force max component initial, final = 0.0351988 1.31353e-08 Final line search alpha, max atom move = 1 1.31353e-08 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83033 | 0.83033 | 0.83033 | 0.0 | 85.79 Neigh | 0.012739 | 0.012739 | 0.012739 | 0.0 | 1.32 Comm | 0.031744 | 0.031744 | 0.031744 | 0.0 | 3.28 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0012984 | 0.0012984 | 0.0012984 | 0.0 | 0.13 Other | | 0.09159 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19623 ave 19623 max 19623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19623 Ave neighs/atom = 169.164 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 : 24794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24794 -325.61185 -325.61185 -36.462854 52.717405 2.8958519 -165.00182 -325.61185 0 24800 -325.61196 -325.61196 -13.6116 -6.2773045 -42.8752 8.317704 -325.61196 0 24900 -325.61201 -325.61201 -7.1307259 -13.131813 -2.6936784 -5.5666867 -325.61201 0 25000 -325.61202 -325.61202 0.16256718 -0.80604308 1.344775 -0.051030363 -325.61202 0 25100 -325.61202 -325.61202 0.15334811 -0.06329732 0.25094602 0.27239563 -325.61202 0 25200 -325.61202 -325.61202 -0.030071747 -0.025129505 -0.067853671 0.0027679357 -325.61202 0 25282 -325.61202 -325.61202 -0.0013444771 -0.0010930833 -0.0010526908 -0.0018876572 -325.61202 0 Loop time of 0.703037 on 1 procs for 488 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.611850169 -325.61201624 -325.61201624 Force two-norm initial, final = 0.224054 3.09812e-06 Force max component initial, final = 0.20629 2.36003e-06 Final line search alpha, max atom move = 1 2.36003e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58871 | 0.58871 | 0.58871 | 0.0 | 83.74 Neigh | 0.024032 | 0.024032 | 0.024032 | 0.0 | 3.42 Comm | 0.023939 | 0.023939 | 0.023939 | 0.0 | 3.41 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.13 Other | | 0.06529 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 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 : 25282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25282 -325.65552 -325.65552 -78.121385 108.5663 10.258894 -353.18935 -325.65552 0 25300 -325.65614 -325.65614 -3.1377696 -7.3437793 9.9070959 -11.976625 -325.65614 0 25400 -325.65623 -325.65623 0.5021544 0.77790646 0.84617343 -0.11761669 -325.65623 0 25500 -325.65623 -325.65623 -0.13038527 -0.33227443 0.79886004 -0.85774143 -325.65623 0 25600 -325.65623 -325.65623 0.085253111 0.25312165 -0.089968474 0.09260616 -325.65623 0 25700 -325.65623 -325.65623 -0.026370657 -0.08000896 0.15444925 -0.15355227 -325.65623 0 25800 -325.65623 -325.65623 -0.00041816599 -0.00041358893 -0.00047067493 -0.00037023409 -325.65623 0 25900 -325.65623 -325.65623 -2.586459e-05 -2.1364531e-05 -3.1639119e-05 -2.4590122e-05 -325.65623 0 26000 -325.65623 -325.65623 -8.9111707e-08 -3.2103891e-07 2.8311674e-07 -2.2941296e-07 -325.65623 0 26100 -325.65623 -325.65623 5.9643722e-09 1.656059e-08 -6.9232538e-10 2.0248519e-09 -325.65623 0 26106 -325.65623 -325.65623 5.5826977e-09 1.6259821e-10 3.0586771e-09 1.3526818e-08 -325.65623 0 Loop time of 1.1788 on 1 procs for 824 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.655522686 -325.656234504 -325.656234504 Force two-norm initial, final = 0.476975 2.8604e-11 Force max component initial, final = 0.441544 1.69111e-11 Final line search alpha, max atom move = 1 1.69111e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98976 | 0.98976 | 0.98976 | 0.0 | 83.96 Neigh | 0.038087 | 0.038087 | 0.038087 | 0.0 | 3.23 Comm | 0.03975 | 0.03975 | 0.03975 | 0.0 | 3.37 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.0015457 | 0.0015457 | 0.0015457 | 0.0 | 0.13 Other | | 0.1094 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 26106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26106 -325.72231 -325.72231 -118.25569 160.43095 18.687379 -533.8854 -325.72231 0 26200 -325.72391 -325.72391 14.589631 5.8063436 22.054428 15.908122 -325.72391 0 26300 -325.72394 -325.72394 -0.13196074 0.82270025 -1.5583402 0.33975769 -325.72394 0 26400 -325.72394 -325.72394 -0.023827419 -0.3201717 1.4809949 -1.2323055 -325.72394 0 26500 -325.72394 -325.72394 -0.011023955 -0.070326771 -0.18924092 0.22649582 -325.72394 0 26600 -325.72394 -325.72394 -0.1261821 -0.14698584 -0.10941229 -0.12214818 -325.72394 0 26700 -325.72394 -325.72394 0.039313313 0.059811372 0.031206649 0.026921917 -325.72394 0 26800 -325.72394 -325.72394 -0.05495125 -0.069283137 -0.058732972 -0.036837642 -325.72394 0 26866 -325.72394 -325.72394 -0.0033035247 -0.01234885 0.0049287778 -0.0024905019 -325.72394 0 Loop time of 1.12474 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.722308632 -325.723939705 -325.723939705 Force two-norm initial, final = 0.719607 1.70716e-05 Force max component initial, final = 0.667366 1.54324e-05 Final line search alpha, max atom move = 1 1.54324e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91592 | 0.91592 | 0.91592 | 0.0 | 81.43 Neigh | 0.06641 | 0.06641 | 0.06641 | 0.0 | 5.90 Comm | 0.03953 | 0.03953 | 0.03953 | 0.0 | 3.51 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0014617 | 0.0014617 | 0.0014617 | 0.0 | 0.13 Other | | 0.1012 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26866 -325.8135 -325.8135 -92.752292 290.91951 36.938637 -606.11502 -325.8135 0 26900 -325.81581 -325.81581 -34.545649 -1.0486296 -40.020321 -62.567996 -325.81581 0 27000 -325.81596 -325.81596 10.357128 14.654625 20.25118 -3.8344225 -325.81596 0 27100 -325.81597 -325.81597 -0.31193696 0.71004419 -1.9602611 0.31440601 -325.81597 0 27200 -325.81597 -325.81597 1.1479458 0.474234 2.5878515 0.38175172 -325.81597 0 27300 -325.81597 -325.81597 -0.21863863 -0.31280697 -0.20030548 -0.14280344 -325.81597 0 27400 -325.81597 -325.81597 0.0075494018 -0.09080587 0.027305471 0.086148604 -325.81597 0 27500 -325.81597 -325.81597 -0.0022314094 -0.0056836573 -0.0044301771 0.0034196063 -325.81597 0 27600 -325.81597 -325.81597 0.00041538657 0.002226226 0.0023390624 -0.0033191287 -325.81597 0 27700 -325.81597 -325.81597 8.6131319e-07 3.8232919e-07 4.4051212e-07 1.7610983e-06 -325.81597 0 27800 -325.81597 -325.81597 6.2894899e-09 2.342913e-08 8.4890135e-08 -8.9450795e-08 -325.81597 0 27868 -325.81597 -325.81597 3.386078e-09 1.8543828e-08 -5.8474211e-10 -7.8008521e-09 -325.81597 0 Loop time of 1.49586 on 1 procs for 1002 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.81350061 -325.815974886 -325.815974886 Force two-norm initial, final = 0.871557 2.55073e-11 Force max component initial, final = 0.757522 2.31689e-11 Final line search alpha, max atom move = 1 2.31689e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2049 | 1.2049 | 1.2049 | 0.0 | 80.55 Neigh | 0.10056 | 0.10056 | 0.10056 | 0.0 | 6.72 Comm | 0.053791 | 0.053791 | 0.053791 | 0.0 | 3.60 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.02 Modify | 0.0019481 | 0.0019481 | 0.0019481 | 0.0 | 0.13 Other | | 0.1343 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27868 -325.92723 -325.92723 -131.09672 324.21095 48.83399 -766.3351 -325.92723 0 27900 -325.93082 -325.93082 28.772803 3.5657683 51.330616 31.422025 -325.93082 0 28000 -325.93114 -325.93114 -13.771872 7.1182273 -24.432025 -24.001818 -325.93114 0 28100 -325.93118 -325.93118 1.0502956 1.8974281 0.86073138 0.3927273 -325.93118 0 28200 -325.93118 -325.93118 2.7478552 2.3048302 2.6185259 3.3202097 -325.93118 0 28300 -325.93118 -325.93118 -0.21295412 -0.42825113 -0.30997541 0.099364198 -325.93118 0 28400 -325.93118 -325.93118 -0.115109 -0.0061305687 -0.10878142 -0.23041502 -325.93118 0 28500 -325.93118 -325.93118 -0.078826073 -0.10672483 -0.12088645 -0.0088669391 -325.93118 0 28600 -325.93118 -325.93118 -0.0017453394 -0.029881718 -0.0042369617 0.028882662 -325.93118 0 28619 -325.93118 -325.93118 0.015020697 0.0088698539 0.013219524 0.022972714 -325.93118 0 Loop time of 1.1401 on 1 procs for 751 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.927231906 -325.931183517 -325.931183517 Force two-norm initial, final = 1.07877 3.49954e-05 Force max component initial, final = 0.957612 2.87097e-05 Final line search alpha, max atom move = 1 2.87097e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90861 | 0.90861 | 0.90861 | 0.0 | 79.70 Neigh | 0.087792 | 0.087792 | 0.087792 | 0.0 | 7.70 Comm | 0.041167 | 0.041167 | 0.041167 | 0.0 | 3.61 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0014646 | 0.0014646 | 0.0014646 | 0.0 | 0.13 Other | | 0.1008 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 124 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28619 -326.06136 -326.06136 -230.87054 259.66437 55.744759 -1008.0207 -326.06136 0 28700 -326.06733 -326.06733 -2.1570998 -0.64697472 -7.1149894 1.2906648 -326.06733 0 28800 -326.06743 -326.06743 1.1257416 2.2798757 0.22629883 0.87105018 -326.06743 0 28900 -326.06743 -326.06743 -0.36831772 0.75185802 -1.0373 -0.81951121 -326.06743 0 29000 -326.06743 -326.06743 0.00027173726 -0.0064614347 0.0012130812 0.0060635653 -326.06743 0 29100 -326.06743 -326.06743 0.001581953 0.0017484833 0.001688735 0.0013086407 -326.06743 0 29200 -326.06743 -326.06743 -1.8157802e-06 -4.585643e-06 -1.8108506e-05 1.7246809e-05 -326.06743 0 29300 -326.06743 -326.06743 -1.1414849e-07 -2.0393792e-07 -3.2870928e-08 -1.0563663e-07 -326.06743 0 29396 -326.06743 -326.06743 7.7600716e-09 7.4800285e-09 6.1071748e-09 9.6930115e-09 -326.06743 0 Loop time of 1.1615 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.061358627 -326.0674346 -326.0674346 Force two-norm initial, final = 1.34513 2.4199e-11 Force max component initial, final = 1.25935 1.21109e-11 Final line search alpha, max atom move = 1 1.21109e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93357 | 0.93357 | 0.93357 | 0.0 | 80.38 Neigh | 0.080298 | 0.080298 | 0.080298 | 0.0 | 6.91 Comm | 0.041747 | 0.041747 | 0.041747 | 0.0 | 3.59 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.001518 | 0.001518 | 0.001518 | 0.0 | 0.13 Other | | 0.1042 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29396 -326.21347 -326.21347 -222.21406 343.78919 93.806254 -1104.2376 -326.21347 0 29400 -326.21804 -326.21804 626 473.57252 1062.4211 342.00642 -326.21804 0 29500 -326.22093 -326.22093 -51.976156 -36.696037 -80.277858 -38.954573 -326.22093 0 29600 -326.22115 -326.22115 -2.679771 -0.81189829 -0.67131213 -6.5561025 -326.22115 0 29700 -326.22116 -326.22116 -0.92113374 0.12181435 -3.5483628 0.66314724 -326.22116 0 29800 -326.22116 -326.22116 -0.021292474 -0.024676876 -0.051599775 0.012399231 -326.22116 0 29883 -326.22116 -326.22116 -0.0076721164 -0.01261282 -0.0018660172 -0.0085375118 -326.22116 0 Loop time of 0.816402 on 1 procs for 487 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 = -326.213469428 -326.221160749 -326.221160749 Force two-norm initial, final = 1.49639 3.41947e-05 Force max component initial, final = 1.37911 1.5744e-05 Final line search alpha, max atom move = 1 1.5744e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58428 | 0.58428 | 0.58428 | 0.0 | 71.57 Neigh | 0.13249 | 0.13249 | 0.13249 | 0.0 | 16.23 Comm | 0.033089 | 0.033089 | 0.033089 | 0.0 | 4.05 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.11 Other | | 0.0655 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 189 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29883 -326.38137 -326.38137 -210.73441 403.65066 134.74391 -1170.5978 -326.38137 0 29900 -326.3884 -326.3884 -14.536737 132.05348 155.15924 -330.82294 -326.3884 0 30000 -326.38999 -326.38999 12.24048 39.357722 -35.815104 33.17882 -326.38999 0 30100 -326.3901 -326.3901 -0.46656514 -5.6877014 -0.45420099 4.742207 -326.3901 0 30200 -326.3901 -326.3901 0.82722058 1.3741153 0.16461628 0.94293015 -326.3901 0 30300 -326.3901 -326.3901 0.34576973 0.59998748 0.26121634 0.17610537 -326.3901 0 30400 -326.3901 -326.3901 -0.003458656 0.00059573402 0.00084433062 -0.011816033 -326.3901 0 30500 -326.3901 -326.3901 -0.0018117725 0.0037034714 -0.0036987928 -0.0054399961 -326.3901 0 30600 -326.3901 -326.3901 0.0054368572 0.0047574876 0.0026434039 0.0089096801 -326.3901 0 30617 -326.3901 -326.3901 0.00032352604 0.0074523124 -0.0047962645 -0.0016854697 -326.3901 0 Loop time of 1.09958 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.381370696 -326.390098616 -326.390098616 Force two-norm initial, final = 1.60584 1.12921e-05 Force max component initial, final = 1.46147 9.29863e-06 Final line search alpha, max atom move = 1 9.29863e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87681 | 0.87681 | 0.87681 | 0.0 | 79.74 Neigh | 0.08385 | 0.08385 | 0.08385 | 0.0 | 7.63 Comm | 0.039702 | 0.039702 | 0.039702 | 0.0 | 3.61 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.001389 | 0.001389 | 0.001389 | 0.0 | 0.13 Other | | 0.09762 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 120 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30617 -326.55811 -326.55811 -288.65651 236.0649 131.27405 -1233.3085 -326.55811 0 30700 -326.56798 -326.56798 -49.643727 -11.611847 -94.582797 -42.736539 -326.56798 0 30800 -326.56807 -326.56807 -11.020075 -10.678429 -10.369088 -12.012708 -326.56807 0 30900 -326.56807 -326.56807 0.18322803 -1.0102625 2.4769335 -0.9169869 -326.56807 0 31000 -326.56807 -326.56807 -0.0012999136 -0.0043886691 0.0038829491 -0.0033940207 -326.56807 0 31048 -326.56807 -326.56807 -0.0025437314 -0.0026563555 -0.0049802418 5.4029977e-06 -326.56807 0 Loop time of 0.658767 on 1 procs for 431 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.558111076 -326.568071605 -326.568071605 Force two-norm initial, final = 1.63286 7.10087e-06 Force max component initial, final = 1.53929 6.21367e-06 Final line search alpha, max atom move = 1 6.21367e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51467 | 0.51467 | 0.51467 | 0.0 | 78.13 Neigh | 0.061412 | 0.061412 | 0.061412 | 0.0 | 9.32 Comm | 0.02447 | 0.02447 | 0.02447 | 0.0 | 3.71 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.12 Other | | 0.05729 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31048 -326.73753 -326.73753 -355.22392 94.103676 162.90139 -1322.6768 -326.73753 0 31100 -326.74757 -326.74757 77.808464 38.369263 23.320635 171.73549 -326.74757 0 31200 -326.74843 -326.74843 16.20561 23.265232 3.2223883 22.129211 -326.74843 0 31300 -326.74853 -326.74853 4.8193164 20.553106 0.59531375 -6.6904703 -326.74853 0 31400 -326.74853 -326.74853 6.9675643 8.7296678 7.9727457 4.2002794 -326.74853 0 31500 -326.74853 -326.74853 -0.14371936 -0.9195983 0.85681515 -0.36837493 -326.74853 0 31600 -326.74853 -326.74853 0.54644385 0.81306564 0.33270212 0.4935638 -326.74853 0 31700 -326.74853 -326.74853 0.13552288 0.19964884 0.1998848 0.0070349833 -326.74853 0 31800 -326.74853 -326.74853 -0.15913103 -0.18611086 -0.14411819 -0.14716403 -326.74853 0 31900 -326.74853 -326.74853 -4.9544485e-05 -0.00024353138 0.00045686812 -0.0003619702 -326.74853 0 31954 -326.74853 -326.74853 -9.5144835e-06 -2.9602861e-05 7.4431738e-06 -6.3837627e-06 -326.74853 0 Loop time of 1.43517 on 1 procs for 906 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.737529645 -326.748534286 -326.748534286 Force two-norm initial, final = 1.72365 1.77599e-07 Force max component initial, final = 1.6502 3.69115e-08 Final line search alpha, max atom move = 1 3.69115e-08 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0875 | 1.0875 | 1.0875 | 0.0 | 75.78 Neigh | 0.16857 | 0.16857 | 0.16857 | 0.0 | 11.75 Comm | 0.055248 | 0.055248 | 0.055248 | 0.0 | 3.85 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.02 Modify | 0.0017757 | 0.0017757 | 0.0017757 | 0.0 | 0.12 Other | | 0.1217 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4327 ave 4327 max 4327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 242 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31954 -326.9143 -326.9143 -380.40755 -68.389444 206.55969 -1279.3929 -326.9143 0 32000 -326.92396 -326.92396 -49.776938 44.430367 -112.85297 -80.908212 -326.92396 0 32100 -326.92472 -326.92472 18.487448 49.207432 21.847708 -15.592797 -326.92472 0 32200 -326.92477 -326.92477 -0.70785062 -2.1143463 0.63192607 -0.64113164 -326.92477 0 32300 -326.92477 -326.92477 0.56296542 0.60783661 1.6235902 -0.54253052 -326.92477 0 32400 -326.92478 -326.92478 -0.11966241 -0.13140725 -0.36709406 0.13951409 -326.92478 0 32500 -326.92478 -326.92478 -0.004635942 -0.0067258904 0.0079269276 -0.015108863 -326.92478 0 32600 -326.92478 -326.92478 -0.0021487519 0.0020646216 0.0041348454 -0.012645723 -326.92478 0 32700 -326.92478 -326.92478 -0.00019967524 -0.00095912548 -0.0020925526 0.0024526523 -326.92478 0 32775 -326.92478 -326.92478 3.4919361e-07 -9.9696385e-07 7.2891017e-07 1.3156345e-06 -326.92478 0 Loop time of 1.28288 on 1 procs for 821 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.914299354 -326.924775161 -326.924775161 Force two-norm initial, final = 1.67395 2.43052e-09 Force max component initial, final = 1.59551 1.64095e-09 Final line search alpha, max atom move = 1 1.64095e-09 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98634 | 0.98634 | 0.98634 | 0.0 | 76.88 Neigh | 0.13495 | 0.13495 | 0.13495 | 0.0 | 10.52 Comm | 0.04846 | 0.04846 | 0.04846 | 0.0 | 3.78 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.02 Modify | 0.0015874 | 0.0015874 | 0.0015874 | 0.0 | 0.12 Other | | 0.1113 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19615 ave 19615 max 19615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19615 Ave neighs/atom = 169.095 Neighbor list builds = 194 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32775 -327.0789 -327.0789 -291.87406 -82.982052 269.69968 -1062.3398 -327.0789 0 32800 -327.08598 -327.08598 23.806147 -3.6840585 52.181281 22.92122 -327.08598 0 32900 -327.0868 -327.0868 -2.6288361 -4.8549851 -9.8238054 6.7922822 -327.0868 0 33000 -327.08682 -327.08682 -0.13283486 0.042406898 -0.37824975 -0.062661724 -327.08682 0 33100 -327.08682 -327.08682 0.0076786568 0.0017773407 0.014093377 0.0071652527 -327.08682 0 33200 -327.08682 -327.08682 9.4692477e-07 4.2361981e-06 -2.1568915e-06 7.6146773e-07 -327.08682 0 33264 -327.08682 -327.08682 -9.4240747e-10 -6.0518967e-09 1.403467e-08 -1.0809996e-08 -327.08682 0 Loop time of 0.755368 on 1 procs for 489 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.078902514 -327.086816161 -327.086816161 Force two-norm initial, final = 1.42203 3.86389e-11 Force max component initial, final = 1.32424 1.74865e-11 Final line search alpha, max atom move = 1 1.74865e-11 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58905 | 0.58905 | 0.58905 | 0.0 | 77.98 Neigh | 0.071713 | 0.071713 | 0.071713 | 0.0 | 9.49 Comm | 0.028081 | 0.028081 | 0.028081 | 0.0 | 3.72 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.13 Other | | 0.06542 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19627 ave 19627 max 19627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19627 Ave neighs/atom = 169.198 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33264 -327.21534 -327.21534 -213.05035 -111.89535 331.91633 -859.17204 -327.21534 0 33300 -327.22027 -327.22027 -11.895748 0.44297563 -7.4155842 -28.714636 -327.22027 0 33400 -327.22066 -327.22066 -0.27403354 0.20949829 -3.6663572 2.6347583 -327.22066 0 33500 -327.22066 -327.22066 0.17467627 0.16722289 0.32045927 0.036346668 -327.22066 0 33600 -327.22066 -327.22066 -0.79856571 -1.3643878 -1.3539454 0.32263608 -327.22066 0 33700 -327.22066 -327.22066 0.030118463 0.055900627 0.1078273 -0.073372538 -327.22066 0 33800 -327.22066 -327.22066 9.9144622e-05 -0.00073278042 0.00021618258 0.00081403171 -327.22066 0 33900 -327.22066 -327.22066 1.0747869e-05 9.1137986e-05 -0.00023916311 0.00018026873 -327.22066 0 33982 -327.22066 -327.22066 4.1636141e-08 4.0733206e-06 4.7598996e-06 -8.7083118e-06 -327.22066 0 Loop time of 1.03857 on 1 procs for 718 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 = -327.215342677 -327.220661274 -327.220661274 Force two-norm initial, final = 1.19748 1.40361e-08 Force max component initial, final = 1.07063 1.08537e-08 Final line search alpha, max atom move = 1 1.08537e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86081 | 0.86081 | 0.86081 | 0.0 | 82.88 Neigh | 0.04491 | 0.04491 | 0.04491 | 0.0 | 4.32 Comm | 0.035903 | 0.035903 | 0.035903 | 0.0 | 3.46 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.001359 | 0.001359 | 0.001359 | 0.0 | 0.13 Other | | 0.09539 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19635 ave 19635 max 19635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19635 Ave neighs/atom = 169.267 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33982 -327.31471 -327.31471 -154.51379 -229.52071 386.89779 -620.91846 -327.31471 0 34000 -327.3172 -327.3172 14.426807 -72.262482 17.930898 97.612004 -327.3172 0 34100 -327.31758 -327.31758 0.02886575 14.725523 -8.2928939 -6.3460316 -327.31758 0 34200 -327.3176 -327.3176 0.45971911 -1.3852471 3.2807709 -0.51636643 -327.3176 0 34300 -327.3176 -327.3176 -0.16153691 -2.4322718 1.4752634 0.47239765 -327.3176 0 34400 -327.3176 -327.3176 -1.0251994 -0.49363423 -1.0964035 -1.4855605 -327.3176 0 34500 -327.3176 -327.3176 0.13477065 0.026863674 0.13530231 0.24214597 -327.3176 0 34600 -327.3176 -327.3176 -0.072390415 0.052156133 -0.17524742 -0.094079957 -327.3176 0 34700 -327.3176 -327.3176 0.038373564 0.17934769 -0.11544933 0.051222339 -327.3176 0 34800 -327.3176 -327.3176 0.0011644471 -0.0029143802 0.0018988784 0.0045088432 -327.3176 0 34875 -327.3176 -327.3176 -0.00015489729 -0.00025385812 -2.4794729e-05 -0.00018603902 -327.3176 0 Loop time of 1.33777 on 1 procs for 893 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.314710039 -327.317604343 -327.317604343 Force two-norm initial, final = 0.982172 4.64974e-07 Force max component initial, final = 0.773562 3.16254e-07 Final line search alpha, max atom move = 1 3.16254e-07 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0717 | 1.0717 | 1.0717 | 0.0 | 80.11 Neigh | 0.097355 | 0.097355 | 0.097355 | 0.0 | 7.28 Comm | 0.047992 | 0.047992 | 0.047992 | 0.0 | 3.59 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.02 Modify | 0.0017107 | 0.0017107 | 0.0017107 | 0.0 | 0.13 Other | | 0.1188 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 138 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34875 -327.37292 -327.37292 -56.452273 -251.74102 431.82053 -349.43633 -327.37292 0 34900 -327.37388 -327.37388 -2.6390738 -3.7358879 -7.2212897 3.0399563 -327.37388 0 35000 -327.37398 -327.37398 -1.7747288 -4.0882472 -3.1397612 1.9038221 -327.37398 0 35100 -327.37398 -327.37398 1.3291509 0.73668693 -0.36550637 3.6162722 -327.37398 0 35200 -327.37398 -327.37398 0.65660197 2.2999784 -0.080075006 -0.25009752 -327.37398 0 35300 -327.37398 -327.37398 0.041866866 -0.54337075 0.67960413 -0.010632778 -327.37398 0 35400 -327.37398 -327.37398 0.40635046 0.74609236 0.67529561 -0.20233658 -327.37398 0 35500 -327.37398 -327.37398 -0.23793605 -0.17248948 -0.17534554 -0.36597313 -327.37398 0 35600 -327.37398 -327.37398 -0.06715978 -0.10447936 -0.095846526 -0.0011534574 -327.37398 0 35700 -327.37398 -327.37398 -0.0016848463 0.0022438182 -0.006306193 -0.00099216395 -327.37398 0 35800 -327.37398 -327.37398 -5.2199242e-05 -9.3002048e-05 -1.1653101e-05 -5.1942578e-05 -327.37398 0 35900 -327.37398 -327.37398 -3.7301493e-08 -2.2469303e-07 1.7000422e-07 -5.7215675e-08 -327.37398 0 36000 -327.37398 -327.37398 -4.8862464e-08 -1.3582978e-07 3.0574537e-08 -4.1332155e-08 -327.37398 0 36065 -327.37398 -327.37398 7.3736867e-09 9.2120729e-09 3.5199046e-09 9.3890826e-09 -327.37398 0 Loop time of 1.67887 on 1 procs for 1190 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 = -327.372915003 -327.37397892 -327.37397892 Force two-norm initial, final = 0.770957 1.94308e-11 Force max component initial, final = 0.53789 1.16966e-11 Final line search alpha, max atom move = 1 1.16966e-11 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4326 | 1.4326 | 1.4326 | 0.0 | 85.33 Neigh | 0.029014 | 0.029014 | 0.029014 | 0.0 | 1.73 Comm | 0.055911 | 0.055911 | 0.055911 | 0.0 | 3.33 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.02 Modify | 0.0023189 | 0.0023189 | 0.0023189 | 0.0 | 0.14 Other | | 0.1586 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19639 ave 19639 max 19639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19639 Ave neighs/atom = 169.302 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 : 36065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36065 -327.39136 -327.39136 -11.575448 -389.38364 459.40283 -104.74554 -327.39136 0 36100 -327.39162 -327.39162 13.650251 23.220128 6.3050945 11.425529 -327.39162 0 36200 -327.39164 -327.39164 -2.6957099 -2.0297833 -2.4887507 -3.5685959 -327.39164 0 36300 -327.39164 -327.39164 -0.15683128 -0.39646986 -0.060220976 -0.013802998 -327.39164 0 36400 -327.39164 -327.39164 0.074721748 -0.099578004 -0.025510183 0.34925343 -327.39164 0 36437 -327.39164 -327.39164 0.01741288 0.017895598 0.017034009 0.017309032 -327.39164 0 Loop time of 0.542041 on 1 procs for 372 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 = -327.39136026 -327.391637424 -327.391637424 Force two-norm initial, final = 0.762678 5.05628e-05 Force max component initial, final = 0.572205 2.22961e-05 Final line search alpha, max atom move = 1 2.22961e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44585 | 0.44585 | 0.44585 | 0.0 | 82.25 Neigh | 0.026826 | 0.026826 | 0.026826 | 0.0 | 4.95 Comm | 0.019018 | 0.019018 | 0.019018 | 0.0 | 3.51 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.13 Other | | 0.04951 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36437 -327.38581 -327.38581 9.6589777 0.39017963 -8.2371119 36.823865 -327.38581 0 36500 -327.38582 -327.38582 -0.26105144 -0.77620926 -0.25080258 0.24385753 -327.38582 0 36600 -327.38582 -327.38582 0.045854122 0.013391574 0.070761612 0.05340918 -327.38582 0 36669 -327.38582 -327.38582 0.028353775 0.046730332 0.0056403008 0.032690692 -327.38582 0 Loop time of 0.325588 on 1 procs for 232 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.385805633 -327.38581545 -327.38581545 Force two-norm initial, final = 0.0489377 7.17941e-05 Force max component initial, final = 0.0458651 5.82045e-05 Final line search alpha, max atom move = 1 5.82045e-05 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27786 | 0.27786 | 0.27786 | 0.0 | 85.34 Neigh | 0.0056674 | 0.0056674 | 0.0056674 | 0.0 | 1.74 Comm | 0.01084 | 0.01084 | 0.01084 | 0.0 | 3.33 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.02 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.14 Other | | 0.03072 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 8 Dangerous builds = 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 : 36669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36669 -327.36806 -327.36806 29.468413 -485.14269 461.50315 112.04478 -327.36806 0 36700 -327.36837 -327.36837 -1.3094789 4.9222236 -3.9685844 -4.8820759 -327.36837 0 36800 -327.36837 -327.36837 0.02266544 -0.19228961 0.022687542 0.23759839 -327.36837 0 36900 -327.36837 -327.36837 -0.030834852 0.16356757 -0.093773841 -0.16229828 -327.36837 0 37000 -327.36837 -327.36837 -0.0018567023 0.0187923 -0.045885439 0.021523031 -327.36837 0 37082 -327.36837 -327.36837 -4.4366349e-05 -0.000270647 -7.5148302e-05 0.00021269625 -327.36837 0 Loop time of 0.583138 on 1 procs for 413 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.368056368 -327.368372733 -327.368372733 Force two-norm initial, final = 0.846838 1.88554e-06 Force max component initial, final = 0.604264 4.93459e-07 Final line search alpha, max atom move = 1 4.93459e-07 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49543 | 0.49543 | 0.49543 | 0.0 | 84.96 Neigh | 0.012712 | 0.012712 | 0.012712 | 0.0 | 2.18 Comm | 0.019382 | 0.019382 | 0.019382 | 0.0 | 3.32 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.13 Other | | 0.05474 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 18 Dangerous builds = 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 : 37082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37082 -327.32629 -327.32629 35.897653 -520.99715 373.23106 255.45906 -327.32629 0 37100 -327.32687 -327.32687 43.844874 30.670165 50.884152 49.980306 -327.32687 0 37200 -327.32694 -327.32694 0.70825543 1.4720748 1.0171219 -0.36443036 -327.32694 0 37300 -327.32694 -327.32694 -0.028447066 0.057791008 -0.031544423 -0.11158778 -327.32694 0 37400 -327.32694 -327.32694 -0.0010764531 0.014142872 -0.0085162983 -0.0088559329 -327.32694 0 37444 -327.32694 -327.32694 -0.0026074081 8.3008994e-05 -0.00033287793 -0.0075723553 -327.32694 0 Loop time of 0.535007 on 1 procs for 362 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.326291229 -327.326935773 -327.326935773 Force two-norm initial, final = 0.864591 1.10784e-05 Force max component initial, final = 0.64894 9.43102e-06 Final line search alpha, max atom move = 1 9.43102e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43639 | 0.43639 | 0.43639 | 0.0 | 81.57 Neigh | 0.030992 | 0.030992 | 0.030992 | 0.0 | 5.79 Comm | 0.018708 | 0.018708 | 0.018708 | 0.0 | 3.50 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.13 Other | | 0.04809 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 44 Dangerous builds = 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 : 37444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37444 -327.27058 -327.27058 94.200732 -478.77061 403.6479 357.72491 -327.27058 0 37500 -327.2716 -327.2716 4.3161207 1.8762676 -1.1682965 12.240391 -327.2716 0 37600 -327.27162 -327.27162 -1.2509676 0.35222377 -2.0640578 -2.0410688 -327.27162 0 37700 -327.27162 -327.27162 -0.31340237 0.71860177 0.73357361 -2.3923825 -327.27162 0 37800 -327.27162 -327.27162 -0.028348701 0.11440762 -0.17765268 -0.021801047 -327.27162 0 37900 -327.27162 -327.27162 4.6581847e-05 4.2971111e-05 4.3972549e-05 5.280188e-05 -327.27162 0 38000 -327.27162 -327.27162 -5.6309482e-08 3.2520177e-07 -3.4102674e-07 -1.5310347e-07 -327.27162 0 38060 -327.27162 -327.27162 3.1586998e-10 -2.348245e-09 -3.0443697e-09 6.3402247e-09 -327.27162 0 Loop time of 0.902913 on 1 procs for 616 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.270583053 -327.271624154 -327.271624154 Force two-norm initial, final = 0.907892 1.30535e-11 Force max component initial, final = 0.596365 7.89687e-12 Final line search alpha, max atom move = 1 7.89687e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74539 | 0.74539 | 0.74539 | 0.0 | 82.55 Neigh | 0.040476 | 0.040476 | 0.040476 | 0.0 | 4.48 Comm | 0.030993 | 0.030993 | 0.030993 | 0.0 | 3.43 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.13 Other | | 0.08468 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 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 : 38060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38060 -327.21077 -327.21077 68.869149 -445.45896 278.33966 373.72675 -327.21077 0 38100 -327.21179 -327.21179 -8.6368724 -7.0651712 -29.896948 11.051502 -327.21179 0 38200 -327.21185 -327.21185 -6.0916888 -10.604526 -2.5428405 -5.1276997 -327.21185 0 38300 -327.21185 -327.21185 -0.48810726 0.53707208 -0.60312586 -1.398268 -327.21185 0 38400 -327.21185 -327.21185 -0.057299086 -0.10778006 0.018411647 -0.082528848 -327.21185 0 38500 -327.21185 -327.21185 -0.00069065321 0.0031405122 0.0020322943 -0.0072447662 -327.21185 0 38600 -327.21185 -327.21185 -0.000623351 -0.00067884542 -0.00067254374 -0.00051866385 -327.21185 0 38700 -327.21185 -327.21185 -3.6147699e-06 4.0922308e-06 -4.1777379e-06 -1.0758803e-05 -327.21185 0 38800 -327.21185 -327.21185 -2.9673522e-05 -2.6937509e-05 -3.1852125e-05 -3.0230932e-05 -327.21185 0 38849 -327.21185 -327.21185 2.100349e-08 2.1471324e-08 2.554462e-08 1.5994525e-08 -327.21185 0 Loop time of 1.15271 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.210773647 -327.211854033 -327.211854033 Force two-norm initial, final = 0.814535 4.62403e-11 Force max component initial, final = 0.554923 3.18182e-11 Final line search alpha, max atom move = 1 3.18182e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95235 | 0.95235 | 0.95235 | 0.0 | 82.62 Neigh | 0.052591 | 0.052591 | 0.052591 | 0.0 | 4.56 Comm | 0.039961 | 0.039961 | 0.039961 | 0.0 | 3.47 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.0015361 | 0.0015361 | 0.0015361 | 0.0 | 0.13 Other | | 0.1061 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 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 : 38849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38849 -327.15505 -327.15505 80.036251 -361.85136 247.66371 354.2964 -327.15505 0 38900 -327.15593 -327.15593 2.5311568 1.2661949 7.9851722 -1.6578966 -327.15593 0 39000 -327.15595 -327.15595 1.1628485 1.8030796 0.3505464 1.3349196 -327.15595 0 39100 -327.15595 -327.15595 0.59516586 0.76818032 0.76523876 0.25207851 -327.15595 0 39200 -327.15595 -327.15595 0.16993054 0.13930236 0.16186966 0.20861961 -327.15595 0 39300 -327.15595 -327.15595 0.0059051878 0.0061271721 0.0035988403 0.0079895509 -327.15595 0 39400 -327.15595 -327.15595 -0.00034040125 0.0015615005 -0.0031386374 0.00055593316 -327.15595 0 39500 -327.15595 -327.15595 -1.6402188e-05 -1.1716562e-05 -2.7553096e-05 -9.9369062e-06 -327.15595 0 39550 -327.15595 -327.15595 6.3357458e-07 -1.2148933e-06 1.8217352e-06 1.2938819e-06 -327.15595 0 Loop time of 1.00458 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.155046524 -327.15595039 -327.15595039 Force two-norm initial, final = 0.71391 7.34251e-09 Force max component initial, final = 0.450809 2.26945e-09 Final line search alpha, max atom move = 1 2.26945e-09 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84831 | 0.84831 | 0.84831 | 0.0 | 84.44 Neigh | 0.026962 | 0.026962 | 0.026962 | 0.0 | 2.68 Comm | 0.033726 | 0.033726 | 0.033726 | 0.0 | 3.36 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0013652 | 0.0013652 | 0.0013652 | 0.0 | 0.14 Other | | 0.09404 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39550 -327.10889 -327.10889 81.810451 -262.356 213.22112 294.56623 -327.10889 0 39600 -327.10947 -327.10947 -17.150289 5.251241 -39.251674 -17.450432 -327.10947 0 39700 -327.10949 -327.10949 -7.9254611 -9.4588471 -7.5402126 -6.7773236 -327.10949 0 39800 -327.10949 -327.10949 -0.98187756 1.0687742 -2.0965376 -1.9178693 -327.10949 0 39900 -327.10949 -327.10949 0.58140415 0.35718669 0.95261673 0.43440904 -327.10949 0 40000 -327.1095 -327.1095 0.020551238 0.036520838 0.030340533 -0.0052076571 -327.1095 0 40100 -327.1095 -327.1095 0.0028350988 0.0071213463 0.0014244013 -4.0451253e-05 -327.1095 0 40200 -327.1095 -327.1095 1.4618865e-05 -0.00024362961 7.1952849e-05 0.00021553336 -327.1095 0 40258 -327.1095 -327.1095 1.2256535e-06 -4.0747529e-05 -3.0788532e-05 7.5213021e-05 -327.1095 0 Loop time of 1.01325 on 1 procs for 708 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.108885145 -327.109495053 -327.109495053 Force two-norm initial, final = 0.568573 1.13988e-07 Force max component initial, final = 0.367012 9.37062e-08 Final line search alpha, max atom move = 1 9.37062e-08 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85538 | 0.85538 | 0.85538 | 0.0 | 84.42 Neigh | 0.026926 | 0.026926 | 0.026926 | 0.0 | 2.66 Comm | 0.033962 | 0.033962 | 0.033962 | 0.0 | 3.35 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.0013871 | 0.0013871 | 0.0013871 | 0.0 | 0.14 Other | | 0.09541 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40258 -327.07692 -327.07692 91.972622 -114.23458 178.07782 212.07463 -327.07692 0 40300 -327.07721 -327.07721 5.5048883 5.6237816 6.7171144 4.1737689 -327.07721 0 40400 -327.07722 -327.07722 0.3970027 2.8433598 -0.086545089 -1.5658066 -327.07722 0 40500 -327.07722 -327.07722 0.15647735 0.31718729 0.39556163 -0.24331688 -327.07722 0 40600 -327.07722 -327.07722 -0.17357038 -0.16157737 -0.19718764 -0.16194614 -327.07722 0 40700 -327.07722 -327.07722 0.01984325 0.022099639 0.025643681 0.011786429 -327.07722 0 40714 -327.07722 -327.07722 0.0018537734 0.0014235298 0.002883745 0.0012540454 -327.07722 0 Loop time of 0.673054 on 1 procs for 456 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.076917305 -327.077224119 -327.077224119 Force two-norm initial, final = 0.380757 5.3115e-06 Force max component initial, final = 0.264255 3.59331e-06 Final line search alpha, max atom move = 1 3.59331e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55346 | 0.55346 | 0.55346 | 0.0 | 82.23 Neigh | 0.033986 | 0.033986 | 0.033986 | 0.0 | 5.05 Comm | 0.023288 | 0.023288 | 0.023288 | 0.0 | 3.46 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.13 Other | | 0.0613 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 48 Dangerous builds = 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 : 40714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40714 -327.06307 -327.06307 128.18089 61.615411 130.54638 192.38087 -327.06307 0 40800 -327.06322 -327.06322 -0.97350973 -3.0048858 5.8796727 -5.7953161 -327.06322 0 40900 -327.06323 -327.06323 0.60236067 1.2850645 0.42982233 0.092195135 -327.06323 0 41000 -327.06323 -327.06323 -0.099826419 0.22859032 -1.6696626 1.141593 -327.06323 0 41100 -327.06323 -327.06323 -0.0029624685 0.023014771 0.047321439 -0.079223616 -327.06323 0 41200 -327.06323 -327.06323 0.012273378 0.027929011 0.00046986975 0.0084212551 -327.06323 0 41300 -327.06323 -327.06323 -5.2566216e-05 0.0013895463 -0.0011754384 -0.00037180661 -327.06323 0 41321 -327.06323 -327.06323 -0.0001472595 -8.7251608e-05 -0.00021981652 -0.00013471036 -327.06323 0 Loop time of 0.864155 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.063066145 -327.06322761 -327.06322761 Force two-norm initial, final = 0.302883 3.88008e-07 Force max component initial, final = 0.239738 2.73953e-07 Final line search alpha, max atom move = 1 2.73953e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73101 | 0.73101 | 0.73101 | 0.0 | 84.59 Neigh | 0.022606 | 0.022606 | 0.022606 | 0.0 | 2.62 Comm | 0.028681 | 0.028681 | 0.028681 | 0.0 | 3.32 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.13 Other | | 0.08057 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 41321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41321 -327.06872 -327.06872 9.143543 48.726164 -23.986625 2.6910906 -327.06872 0 41400 -327.06876 -327.06876 -1.7556709 -2.5957074 -1.9203743 -0.75093083 -327.06876 0 41500 -327.06876 -327.06876 -1.002641 -1.2165697 -0.021188999 -1.7701642 -327.06876 0 41600 -327.06876 -327.06876 0.18098736 0.27753133 0.15128645 0.11414429 -327.06876 0 41700 -327.06876 -327.06876 0.021070226 0.072268599 -0.18248516 0.17342724 -327.06876 0 41702 -327.06876 -327.06876 0.033640498 0.030947421 0.045593334 0.024380738 -327.06876 0 Loop time of 0.542889 on 1 procs for 381 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 = -327.068719189 -327.068758533 -327.068758533 Force two-norm initial, final = 0.0718723 9.5057e-05 Force max component initial, final = 0.0607285 5.68256e-05 Final line search alpha, max atom move = 1 5.68256e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45755 | 0.45755 | 0.45755 | 0.0 | 84.28 Neigh | 0.015572 | 0.015572 | 0.015572 | 0.0 | 2.87 Comm | 0.018228 | 0.018228 | 0.018228 | 0.0 | 3.36 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.13 Other | | 0.05071 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41702 -327.09258 -327.09258 -39.538311 124.09232 -123.92005 -118.78721 -327.09258 0 41800 -327.09275 -327.09275 0.80358633 -3.6424865 1.6526879 4.4005576 -327.09275 0 41900 -327.09275 -327.09275 0.82422061 1.2531673 1.9013223 -0.68182781 -327.09275 0 42000 -327.09275 -327.09275 0.092428496 0.4805917 0.028591936 -0.23189815 -327.09275 0 42100 -327.09275 -327.09275 0.015569848 -0.18195803 0.58229988 -0.35363231 -327.09275 0 42200 -327.09275 -327.09275 -0.0036786987 -0.0089786218 0.010226321 -0.012283795 -327.09275 0 42300 -327.09275 -327.09275 -0.00043501871 0.0033928075 -0.00070756307 -0.0039903006 -327.09275 0 42400 -327.09275 -327.09275 -8.1812474e-06 2.3500081e-05 -2.241766e-05 -2.5626164e-05 -327.09275 0 42500 -327.09275 -327.09275 1.6059579e-08 1.7171935e-08 1.6172149e-08 1.4834652e-08 -327.09275 0 42528 -327.09275 -327.09275 3.1379926e-09 -4.1964185e-10 4.8182062e-09 5.0154136e-09 -327.09275 0 Loop time of 1.15922 on 1 procs for 826 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.092577743 -327.092750728 -327.092750728 Force two-norm initial, final = 0.270483 1.44261e-11 Force max component initial, final = 0.15466 6.25094e-12 Final line search alpha, max atom move = 1 6.25094e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99133 | 0.99133 | 0.99133 | 0.0 | 85.52 Neigh | 0.018404 | 0.018404 | 0.018404 | 0.0 | 1.59 Comm | 0.037984 | 0.037984 | 0.037984 | 0.0 | 3.28 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0015752 | 0.0015752 | 0.0015752 | 0.0 | 0.14 Other | | 0.1097 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 42528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42528 -327.1311 -327.1311 -80.800692 207.94346 -194.95903 -255.3865 -327.1311 0 42600 -327.13159 -327.13159 -5.2662177 -1.5279064 -3.8860719 -10.384675 -327.13159 0 42700 -327.13159 -327.13159 -0.054546276 0.11693753 -0.17453407 -0.1060423 -327.13159 0 42800 -327.13159 -327.13159 -0.025134036 -0.07472682 0.005678424 -0.0063537137 -327.13159 0 42900 -327.13159 -327.13159 0.093615987 0.13631281 0.081079934 0.063455217 -327.13159 0 42942 -327.13159 -327.13159 -6.2962113e-05 -0.0082374977 0.0028994652 0.0051491461 -327.13159 0 Loop time of 0.613902 on 1 procs for 414 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 = -327.13110326 -327.13159227 -327.13159227 Force two-norm initial, final = 0.486235 1.56235e-05 Force max component initial, final = 0.318283 1.02639e-05 Final line search alpha, max atom move = 1 1.02639e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50408 | 0.50408 | 0.50408 | 0.0 | 82.11 Neigh | 0.032658 | 0.032658 | 0.032658 | 0.0 | 5.32 Comm | 0.021074 | 0.021074 | 0.021074 | 0.0 | 3.43 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.13 Other | | 0.05519 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 46 Dangerous builds = 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 : 42942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42942 -327.17989 -327.17989 -79.614807 320.95136 -241.65599 -318.13979 -327.17989 0 43000 -327.18066 -327.18066 -8.0951806 -61.034035 28.147572 8.6009212 -327.18066 0 43100 -327.18068 -327.18068 -0.2880354 -0.093761208 -0.60667311 -0.1636719 -327.18068 0 43200 -327.18068 -327.18068 -0.50961998 0.01427774 -0.99111386 -0.55202382 -327.18068 0 43300 -327.18068 -327.18068 -0.019412802 -0.33012811 0.256331 0.015558705 -327.18068 0 43400 -327.18068 -327.18068 0.0044635799 -0.012832263 0.0038535751 0.022369427 -327.18068 0 43500 -327.18068 -327.18068 -0.0014979105 -0.0034136213 -0.00078814816 -0.00029196212 -327.18068 0 43573 -327.18068 -327.18068 0.00031554555 0.00053586229 0.00043089123 -2.0116865e-05 -327.18068 0 Loop time of 0.924612 on 1 procs for 631 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 = -327.179893216 -327.180680636 -327.180680636 Force two-norm initial, final = 0.649512 1.2025e-06 Force max component initial, final = 0.399962 6.6758e-07 Final line search alpha, max atom move = 1 6.6758e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75916 | 0.75916 | 0.75916 | 0.0 | 82.11 Neigh | 0.048182 | 0.048182 | 0.048182 | 0.0 | 5.21 Comm | 0.031939 | 0.031939 | 0.031939 | 0.0 | 3.45 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.0012236 | 0.0012236 | 0.0012236 | 0.0 | 0.13 Other | | 0.08394 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43573 -327.23395 -327.23395 -53.169607 413.83884 -234.09114 -339.25652 -327.23395 0 43600 -327.23482 -327.23482 -0.83943348 -3.3504579 4.4100085 -3.577851 -327.23482 0 43700 -327.23488 -327.23488 0.61764793 1.5370592 0.85236048 -0.53647587 -327.23488 0 43800 -327.23488 -327.23488 0.36908849 0.20098214 0.14877659 0.75750673 -327.23488 0 43900 -327.23488 -327.23488 -0.34345552 -0.31720056 -1.1928082 0.47964218 -327.23488 0 43968 -327.23488 -327.23488 0.031853532 0.054382989 0.051968087 -0.01079048 -327.23488 0 Loop time of 0.598901 on 1 procs for 395 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 = -327.233947186 -327.23488019 -327.23488019 Force two-norm initial, final = 0.738875 0.000103713 Force max component initial, final = 0.515672 6.77427e-05 Final line search alpha, max atom move = 1 6.77427e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47576 | 0.47576 | 0.47576 | 0.0 | 79.44 Neigh | 0.048103 | 0.048103 | 0.048103 | 0.0 | 8.03 Comm | 0.021492 | 0.021492 | 0.021492 | 0.0 | 3.59 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.12 Other | | 0.05269 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 68 Dangerous builds = 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 : 43968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43968 -327.28635 -327.28635 -117.36098 435.30378 -400.6932 -386.69354 -327.28635 0 44000 -327.28742 -327.28742 7.9014078 12.752894 8.1104698 2.8408591 -327.28742 0 44100 -327.28749 -327.28749 0.97475141 2.9351846 0.24963906 -0.26056943 -327.28749 0 44200 -327.28749 -327.28749 1.1442511 0.97578198 0.98022505 1.4767464 -327.28749 0 44300 -327.28749 -327.28749 0.028260239 0.13591883 0.054021969 -0.10516008 -327.28749 0 44400 -327.28749 -327.28749 -0.00010739399 2.3687899e-05 0.00013852318 -0.00048439305 -327.28749 0 44500 -327.28749 -327.28749 -1.2344174e-07 -3.0471781e-07 -3.0310113e-07 2.3749373e-07 -327.28749 0 44563 -327.28749 -327.28749 1.3531725e-07 9.389967e-07 2.5677958e-07 -7.8982452e-07 -327.28749 0 Loop time of 0.879578 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.286354606 -327.287492206 -327.287492206 Force two-norm initial, final = 0.890607 1.5665e-09 Force max component initial, final = 0.542388 1.16947e-09 Final line search alpha, max atom move = 1 1.16947e-09 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71834 | 0.71834 | 0.71834 | 0.0 | 81.67 Neigh | 0.049634 | 0.049634 | 0.049634 | 0.0 | 5.64 Comm | 0.030811 | 0.030811 | 0.030811 | 0.0 | 3.50 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.13 Other | | 0.07946 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44563 -327.32906 -327.32906 -151.63702 407.98277 -453.47703 -409.41679 -327.32906 0 44600 -327.33003 -327.33003 -4.3106255 16.536274 -7.3683347 -22.099816 -327.33003 0 44700 -327.33011 -327.33011 -0.70363259 -2.1596416 3.0756151 -3.0268713 -327.33011 0 44800 -327.33012 -327.33012 -0.085380393 0.068995186 -0.39937642 0.07424006 -327.33012 0 44900 -327.33012 -327.33012 0.047727275 -0.010742856 0.024395653 0.12952903 -327.33012 0 45000 -327.33012 -327.33012 -0.00078184384 -0.00087677423 -0.00080673292 -0.00066202438 -327.33012 0 45043 -327.33012 -327.33012 1.7095307e-05 0.00010130273 -6.1956125e-05 1.1939315e-05 -327.33012 0 Loop time of 0.75876 on 1 procs for 480 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.329063765 -327.330123714 -327.330123714 Force two-norm initial, final = 0.922575 2.08115e-07 Force max component initial, final = 0.564965 1.26147e-07 Final line search alpha, max atom move = 1 1.26147e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58164 | 0.58164 | 0.58164 | 0.0 | 76.66 Neigh | 0.082186 | 0.082186 | 0.082186 | 0.0 | 10.83 Comm | 0.029052 | 0.029052 | 0.029052 | 0.0 | 3.83 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.12 Other | | 0.0648 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45043 -327.35303 -327.35303 -87.703267 424.12868 -450.22645 -237.01203 -327.35303 0 45100 -327.35354 -327.35354 -3.6097831 7.6111477 -9.0832713 -9.3572256 -327.35354 0 45200 -327.35355 -327.35355 -0.86448243 -15.624321 13.112423 -0.08154966 -327.35355 0 45300 -327.35355 -327.35355 1.6070099 1.5007719 1.5568634 1.7633943 -327.35355 0 45400 -327.35355 -327.35355 0.53794768 2.6717688 -0.61849932 -0.43942647 -327.35355 0 45500 -327.35355 -327.35355 -0.48261132 0.23836808 -0.92190962 -0.76429241 -327.35355 0 45600 -327.35355 -327.35355 -0.034888186 -0.011321639 -0.071741939 -0.021600979 -327.35355 0 45700 -327.35355 -327.35355 0.031156115 0.01966991 0.022757275 0.05104116 -327.35355 0 45797 -327.35355 -327.35355 -0.0018186688 -0.0027952444 -0.003141054 0.00048029208 -327.35355 0 Loop time of 1.09458 on 1 procs for 754 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.353028659 -327.353554934 -327.353554934 Force two-norm initial, final = 0.827937 6.21526e-06 Force max component initial, final = 0.560831 3.91359e-06 Final line search alpha, max atom move = 1 3.91359e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91298 | 0.91298 | 0.91298 | 0.0 | 83.41 Neigh | 0.041204 | 0.041204 | 0.041204 | 0.0 | 3.76 Comm | 0.037315 | 0.037315 | 0.037315 | 0.0 | 3.41 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0014563 | 0.0014563 | 0.0014563 | 0.0 | 0.13 Other | | 0.1014 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 45797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45797 -327.34715 -327.34715 78.286378 515.98984 -415.51201 134.38131 -327.34715 0 45800 -327.34736 -327.34736 -17.005098 -72.983257 -13.746445 35.714406 -327.34736 0 45900 -327.34751 -327.34751 1.0814248 -0.86171999 0.38568384 3.7203104 -327.34751 0 46000 -327.34751 -327.34751 -7.2282079 -3.4653802 -9.7894849 -8.4297585 -327.34751 0 46100 -327.34752 -327.34752 -0.27195868 -0.55250254 0.28745752 -0.55083102 -327.34752 0 46200 -327.34752 -327.34752 -0.041484364 0.05742995 -0.14053617 -0.041346875 -327.34752 0 46286 -327.34752 -327.34752 0.00037035419 -0.0077921663 0.006857337 0.0020458919 -327.34752 0 Loop time of 0.726527 on 1 procs for 489 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.347145616 -327.347515326 -327.347515326 Force two-norm initial, final = 0.843037 3.18377e-05 Force max component initial, final = 0.642694 9.70282e-06 Final line search alpha, max atom move = 1 9.70282e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59236 | 0.59236 | 0.59236 | 0.0 | 81.53 Neigh | 0.042387 | 0.042387 | 0.042387 | 0.0 | 5.83 Comm | 0.025337 | 0.025337 | 0.025337 | 0.0 | 3.49 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.13 Other | | 0.06538 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46286 -327.30487 -327.30487 68.070954 332.12175 -443.89247 315.98358 -327.30487 0 46300 -327.30555 -327.30555 -55.948695 3.0683329 -87.259173 -83.655246 -327.30555 0 46400 -327.30567 -327.30567 -1.2957112 -1.0492616 -1.4685481 -1.3693238 -327.30567 0 46500 -327.30567 -327.30567 0.21683927 0.54319574 -0.085568118 0.19289019 -327.30567 0 46600 -327.30567 -327.30567 -0.008282854 -0.024460434 0.020408441 -0.020796568 -327.30567 0 46700 -327.30567 -327.30567 -0.0040242731 -0.0038900796 -0.0024787445 -0.0057039953 -327.30567 0 46800 -327.30567 -327.30567 -7.0852212e-07 -1.063354e-06 -4.5380208e-07 -6.0841025e-07 -327.30567 0 46830 -327.30567 -327.30567 1.308241e-07 5.3170399e-08 5.7070898e-07 -2.3140708e-07 -327.30567 0 Loop time of 0.794876 on 1 procs for 544 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.304870293 -327.305668194 -327.305668194 Force two-norm initial, final = 0.802228 7.73263e-10 Force max component initial, final = 0.552935 7.11191e-10 Final line search alpha, max atom move = 1 7.11191e-10 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65871 | 0.65871 | 0.65871 | 0.0 | 82.87 Neigh | 0.035341 | 0.035341 | 0.035341 | 0.0 | 4.45 Comm | 0.027162 | 0.027162 | 0.027162 | 0.0 | 3.42 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.13 Other | | 0.07244 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19562 ave 19562 max 19562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19562 Ave neighs/atom = 168.638 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 : 46830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46830 -327.22365 -327.22365 164.42083 274.45488 -375.75032 594.55792 -327.22365 0 46900 -327.22608 -327.22608 0.13394113 4.3072665 -0.98598437 -2.9194588 -327.22608 0 47000 -327.22611 -327.22611 -2.1382927 -2.6941764 -2.1032708 -1.6174309 -327.22611 0 47100 -327.22611 -327.22611 -0.60298386 -0.65416207 -1.5058752 0.35108569 -327.22611 0 47200 -327.22611 -327.22611 -1.0689233 -1.3643142 -1.0726181 -0.76983765 -327.22611 0 47300 -327.22612 -327.22612 0.036136158 0.11544799 -0.064689713 0.057650199 -327.22612 0 47400 -327.22612 -327.22612 0.013728729 -0.029105611 -0.014888938 0.085180735 -327.22612 0 47500 -327.22612 -327.22612 0.00078057134 0.0051403622 -0.0023810938 -0.00041755446 -327.22612 0 47507 -327.22612 -327.22612 -0.00036944756 -0.00038146005 -0.00012691492 -0.00059996771 -327.22612 0 Loop time of 1.00193 on 1 procs for 677 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.223651436 -327.226115265 -327.226115265 Force two-norm initial, final = 0.964356 1.2957e-06 Force max component initial, final = 0.740684 7.47333e-07 Final line search alpha, max atom move = 1 7.47333e-07 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81784 | 0.81784 | 0.81784 | 0.0 | 81.63 Neigh | 0.057811 | 0.057811 | 0.057811 | 0.0 | 5.77 Comm | 0.034874 | 0.034874 | 0.034874 | 0.0 | 3.48 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0012956 | 0.0012956 | 0.0012956 | 0.0 | 0.13 Other | | 0.0899 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19570 ave 19570 max 19570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19570 Ave neighs/atom = 168.707 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47507 -327.10403 -327.10403 230.27556 157.05142 -330.50977 864.28503 -327.10403 0 47600 -327.10886 -327.10886 -0.77243865 19.329782 -5.1565832 -16.490514 -327.10886 0 47700 -327.10889 -327.10889 0.76299941 1.3188429 0.17347335 0.79668201 -327.10889 0 47800 -327.10889 -327.10889 0.4215914 1.8526575 -0.53314454 -0.054738795 -327.10889 0 47897 -327.10889 -327.10889 -0.00063182277 0.012888223 0.0034751647 -0.018258856 -327.10889 0 Loop time of 0.622171 on 1 procs for 390 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 = -327.104027786 -327.108890798 -327.108890798 Force two-norm initial, final = 1.2095 3.02267e-05 Force max component initial, final = 1.07688 2.27462e-05 Final line search alpha, max atom move = 1 2.27462e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47745 | 0.47745 | 0.47745 | 0.0 | 76.74 Neigh | 0.067842 | 0.067842 | 0.067842 | 0.0 | 10.90 Comm | 0.023479 | 0.023479 | 0.023479 | 0.0 | 3.77 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.12 Other | | 0.05254 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 96 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47897 -326.95341 -326.95341 252.68944 20.486562 -314.08101 1051.6628 -326.95341 0 47900 -326.9557 -326.9557 -43.458889 -1150.8301 -30.025199 1050.4786 -326.9557 0 48000 -326.96067 -326.96067 3.812668 14.693735 -8.4815968 5.2258661 -326.96067 0 48100 -326.96071 -326.96071 0.67905019 -0.14549805 0.66432674 1.5183219 -326.96071 0 48200 -326.96071 -326.96071 1.3326713 0.85782963 1.1352767 2.0049075 -326.96071 0 48300 -326.96071 -326.96071 0.89100104 0.71535993 0.56883794 1.3888053 -326.96071 0 48400 -326.96071 -326.96071 0.39969259 0.085275444 0.489464 0.62433833 -326.96071 0 48500 -326.96071 -326.96071 0.43026695 0.47300326 0.24226715 0.57553045 -326.96071 0 48600 -326.96071 -326.96071 0.089955139 0.96357305 -0.99685218 0.30314454 -326.96071 0 48700 -326.96071 -326.96071 0.028594419 0.042932132 0.012307246 0.030543878 -326.96071 0 48800 -326.96071 -326.96071 0.0072243242 -0.028619107 -0.010564004 0.060856083 -326.96071 0 48900 -326.96071 -326.96071 0.0015817187 0.010804292 0.004308853 -0.010367989 -326.96071 0 48981 -326.96071 -326.96071 -0.00013235487 0.00013176047 4.7823537e-05 -0.00057664862 -326.96071 0 Loop time of 1.57997 on 1 procs for 1084 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.953407286 -326.960707153 -326.960707153 Force two-norm initial, final = 1.42165 8.24687e-07 Force max component initial, final = 1.31065 7.18515e-07 Final line search alpha, max atom move = 1 7.18515e-07 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3052 | 1.3052 | 1.3052 | 0.0 | 82.61 Neigh | 0.074744 | 0.074744 | 0.074744 | 0.0 | 4.73 Comm | 0.05427 | 0.05427 | 0.05427 | 0.0 | 3.43 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.02 Modify | 0.0020757 | 0.0020757 | 0.0020757 | 0.0 | 0.13 Other | | 0.1434 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4327 ave 4327 max 4327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48981 -326.78357 -326.78357 340.8891 28.462722 -251.24514 1245.4497 -326.78357 0 49000 -326.7919 -326.7919 -21.438398 14.755672 -46.192063 -32.878802 -326.7919 0 49100 -326.79325 -326.79325 -1.7219489 0.4975101 -5.3732738 -0.29008299 -326.79325 0 49200 -326.79326 -326.79326 0.026683469 0.050649685 0.15542004 -0.12601932 -326.79326 0 49300 -326.79326 -326.79326 -0.28050567 -1.2104003 -0.041189354 0.41007269 -326.79326 0 49400 -326.79326 -326.79326 -0.0064944995 -0.0075932721 -0.0043996928 -0.0074905335 -326.79326 0 49461 -326.79326 -326.79326 0.00016486746 0.00028826786 0.00019808099 8.2535405e-06 -326.79326 0 Loop time of 0.740405 on 1 procs for 480 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 = -326.783567818 -326.793261128 -326.793261128 Force two-norm initial, final = 1.64722 4.37152e-07 Force max component initial, final = 1.55259 3.59515e-07 Final line search alpha, max atom move = 1 3.59515e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57918 | 0.57918 | 0.57918 | 0.0 | 78.22 Neigh | 0.06888 | 0.06888 | 0.06888 | 0.0 | 9.30 Comm | 0.02717 | 0.02717 | 0.02717 | 0.0 | 3.67 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.12 Other | | 0.06412 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49461 -326.60518 -326.60518 311.44351 -191.28434 -204.1261 1329.741 -326.60518 0 49500 -326.61528 -326.61528 10.697279 13.53195 0.056747169 18.50314 -326.61528 0 49600 -326.61583 -326.61583 -1.2562582 -0.31454689 -3.5817083 0.12748065 -326.61583 0 49700 -326.61583 -326.61583 0.80516147 1.5515699 0.54734716 0.31656739 -326.61583 0 49800 -326.61583 -326.61583 -0.14409383 -0.23395255 0.11194317 -0.3102721 -326.61583 0 49900 -326.61583 -326.61583 7.7517684e-06 0.018547842 -0.0075750873 -0.010949499 -326.61583 0 50000 -326.61583 -326.61583 -0.00040445738 0.00054160701 -0.0032536193 0.0014986402 -326.61583 0 50003 -326.61583 -326.61583 5.3264102e-05 -0.00069057161 0.00022382382 0.0006265401 -326.61583 0 Loop time of 0.812017 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.605177973 -326.61583384 -326.61583384 Force two-norm initial, final = 1.7598 1.27307e-06 Force max component initial, final = 1.65827 8.61655e-07 Final line search alpha, max atom move = 1 8.61655e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65197 | 0.65197 | 0.65197 | 0.0 | 80.29 Neigh | 0.057852 | 0.057852 | 0.057852 | 0.0 | 7.12 Comm | 0.028989 | 0.028989 | 0.028989 | 0.0 | 3.57 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.13 Other | | 0.07201 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50003 -326.42591 -326.42591 319.02288 -249.5412 -157.1843 1363.7941 -326.42591 0 50100 -326.43672 -326.43672 22.907284 41.241946 25.060075 2.41983 -326.43672 0 50200 -326.43674 -326.43674 -2.2301789 -1.9165843 -4.1152272 -0.65872527 -326.43674 0 50300 -326.43674 -326.43674 0.86976185 0.52168856 0.97495684 1.1126401 -326.43674 0 50400 -326.43674 -326.43674 0.14136736 0.070542836 0.20549546 0.1480638 -326.43674 0 50500 -326.43674 -326.43674 -0.0045427968 0.0031945423 -0.0057489282 -0.011074004 -326.43674 0 50531 -326.43674 -326.43674 0.0033366253 0.0030365915 0.0025416925 0.0044315919 -326.43674 0 Loop time of 0.788601 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.425905169 -326.436740472 -326.436740472 Force two-norm initial, final = 1.80562 1.18842e-05 Force max component initial, final = 1.70134 5.52742e-06 Final line search alpha, max atom move = 1 5.52742e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63541 | 0.63541 | 0.63541 | 0.0 | 80.57 Neigh | 0.053865 | 0.053865 | 0.053865 | 0.0 | 6.83 Comm | 0.027899 | 0.027899 | 0.027899 | 0.0 | 3.54 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.13 Other | | 0.07027 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 76 Dangerous builds = 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 : 50531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50531 -326.25483 -326.25483 258.6281 -391.31591 -145.20786 1312.4081 -326.25483 0 50600 -326.26439 -326.26439 -23.861428 -14.849596 -61.140862 4.4061737 -326.26439 0 50700 -326.26461 -326.26461 -5.9830933 5.3822838 -8.7815302 -14.550033 -326.26461 0 50800 -326.26462 -326.26462 1.784903 1.8952032 6.9733435 -3.5138376 -326.26462 0 50900 -326.26462 -326.26462 -0.75449449 -1.0566863 -0.43814481 -0.76865241 -326.26462 0 51000 -326.26462 -326.26462 -0.67439987 0.14947647 -0.80008423 -1.3725919 -326.26462 0 51100 -326.26462 -326.26462 -0.064747047 -0.21956196 -0.21045381 0.23577462 -326.26462 0 51200 -326.26462 -326.26462 -0.014967675 -0.00011095834 -0.0090811005 -0.035710967 -326.26462 0 51300 -326.26462 -326.26462 0.00036604775 0.00020115868 0.00060787227 0.0002891123 -326.26462 0 51400 -326.26462 -326.26462 -6.1538788e-07 1.5645865e-05 -1.3752306e-05 -3.7397232e-06 -326.26462 0 51404 -326.26462 -326.26462 6.3064549e-08 1.6729521e-06 -1.1797599e-06 -3.0399851e-07 -326.26462 0 Loop time of 1.29051 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.254832441 -326.264617391 -326.264617391 Force two-norm initial, final = 1.77803 4.89207e-09 Force max component initial, final = 1.63785 2.08902e-09 Final line search alpha, max atom move = 1 2.08902e-09 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0518 | 1.0518 | 1.0518 | 0.0 | 81.50 Neigh | 0.07562 | 0.07562 | 0.07562 | 0.0 | 5.86 Comm | 0.045217 | 0.045217 | 0.045217 | 0.0 | 3.50 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.02 Modify | 0.0016673 | 0.0016673 | 0.0016673 | 0.0 | 0.13 Other | | 0.116 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51404 -326.09859 -326.09859 234.23698 -369.44101 -117.39692 1189.5489 -326.09859 0 51500 -326.10674 -326.10674 2.15292 0.98929563 0.49824864 4.9712158 -326.10674 0 51600 -326.10677 -326.10677 -0.75881289 -1.8978029 0.40740752 -0.78604323 -326.10677 0 51700 -326.10677 -326.10677 0.24073096 1.4470975 0.55901917 -1.2839238 -326.10677 0 51800 -326.10677 -326.10677 -0.21965818 -0.29350016 -0.16581219 -0.19966218 -326.10677 0 51900 -326.10677 -326.10677 0.0047814966 -0.0007027319 0.0049084802 0.010138741 -326.10677 0 52000 -326.10677 -326.10677 1.4295579e-05 2.9476163e-05 3.6173244e-05 -2.276267e-05 -326.10677 0 52100 -326.10677 -326.10677 5.4338223e-08 -5.9966011e-07 6.8980925e-07 7.2865526e-08 -326.10677 0 52109 -326.10677 -326.10677 -1.6649517e-08 -1.264302e-08 -2.2957368e-08 -1.4348163e-08 -326.10677 0 Loop time of 1.04898 on 1 procs for 705 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 = -326.098587668 -326.106769259 -326.106769259 Force two-norm initial, final = 1.61765 4.06588e-10 Force max component initial, final = 1.48501 8.22758e-11 Final line search alpha, max atom move = 1 8.22758e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85148 | 0.85148 | 0.85148 | 0.0 | 81.17 Neigh | 0.065303 | 0.065303 | 0.065303 | 0.0 | 6.23 Comm | 0.03692 | 0.03692 | 0.03692 | 0.0 | 3.52 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0.0013468 | 0.0013468 | 0.0013468 | 0.0 | 0.13 Other | | 0.09368 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52109 -325.96021 -325.96021 186.33662 -356.37639 -104.15578 1019.542 -325.96021 0 52200 -325.96643 -325.96643 -5.290004 -29.391253 13.504474 0.016767039 -325.96643 0 52300 -325.96654 -325.96654 -1.3842163 1.7341366 -0.17522885 -5.7115567 -325.96654 0 52400 -325.96654 -325.96654 -0.040142287 -5.123331 0.49527364 4.5076305 -325.96654 0 52500 -325.96654 -325.96654 1.2872241 1.0082304 0.52832921 2.3251126 -325.96654 0 52600 -325.96654 -325.96654 0.35781983 0.45171293 0.98998841 -0.36824185 -325.96654 0 52700 -325.96654 -325.96654 -0.0039447433 0.0014723827 0.0051307105 -0.018437323 -325.96654 0 52800 -325.96654 -325.96654 -0.0008597563 -0.0026880643 -0.0016167487 0.0017255441 -325.96654 0 52900 -325.96654 -325.96654 -4.5753411e-07 4.7421067e-06 1.4469869e-05 -2.0584578e-05 -325.96654 0 52940 -325.96654 -325.96654 -4.5735641e-09 -8.1635115e-08 1.6851102e-07 -1.0059659e-07 -325.96654 0 Loop time of 1.24996 on 1 procs for 831 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.960212258 -325.966539446 -325.966539446 Force two-norm initial, final = 1.40528 2.72315e-10 Force max component initial, final = 1.27317 2.10481e-10 Final line search alpha, max atom move = 1 2.10481e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0147 | 1.0147 | 1.0147 | 0.0 | 81.18 Neigh | 0.078346 | 0.078346 | 0.078346 | 0.0 | 6.27 Comm | 0.043969 | 0.043969 | 0.043969 | 0.0 | 3.52 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.02 Modify | 0.0015893 | 0.0015893 | 0.0015893 | 0.0 | 0.13 Other | | 0.1111 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52940 -325.84258 -325.84258 148.93939 -328.59456 -87.246096 862.65883 -325.84258 0 53000 -325.84721 -325.84721 -7.1086038 18.363038 -26.238602 -13.450248 -325.84721 0 53100 -325.84731 -325.84731 0.59687812 -0.51094894 1.9383182 0.36326514 -325.84731 0 53200 -325.84731 -325.84731 0.074496462 0.61670895 -1.2670699 0.8738503 -325.84731 0 53272 -325.84731 -325.84731 0.0035531801 0.019199012 0.0017047306 -0.010244202 -325.84731 0 Loop time of 0.516777 on 1 procs for 332 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.842579215 -325.847307539 -325.847307539 Force two-norm initial, final = 1.20097 4.88971e-05 Force max component initial, final = 1.07758 2.39919e-05 Final line search alpha, max atom move = 1 2.39919e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40282 | 0.40282 | 0.40282 | 0.0 | 77.95 Neigh | 0.048967 | 0.048967 | 0.048967 | 0.0 | 9.48 Comm | 0.019335 | 0.019335 | 0.019335 | 0.0 | 3.74 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.13 Other | | 0.04489 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 69 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53272 -325.74714 -325.74714 142.50123 -255.78689 -57.127507 740.4181 -325.74714 0 53300 -325.75004 -325.75004 -16.456002 36.558004 -56.60394 -29.32207 -325.75004 0 53400 -325.75028 -325.75028 0.014813468 -3.4475221 -0.40282361 3.8947861 -325.75028 0 53500 -325.75029 -325.75029 -0.035527483 -0.08030367 -0.012411427 -0.013867351 -325.75029 0 53600 -325.75029 -325.75029 -0.18833012 -0.3328261 -0.25551766 0.023353404 -325.75029 0 53677 -325.75029 -325.75029 0.0024300163 0.0016772074 0.0041673535 0.001445488 -325.75029 0 Loop time of 0.618475 on 1 procs for 405 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.747135508 -325.750290093 -325.750290093 Force two-norm initial, final = 1.01573 5.90988e-06 Force max component initial, final = 0.925121 5.20777e-06 Final line search alpha, max atom move = 1 5.20777e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4889 | 0.4889 | 0.4889 | 0.0 | 79.05 Neigh | 0.052213 | 0.052213 | 0.052213 | 0.0 | 8.44 Comm | 0.022527 | 0.022527 | 0.022527 | 0.0 | 3.64 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.12 Other | | 0.05396 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53677 -325.67425 -325.67425 134.76491 -176.23319 -27.876295 608.40423 -325.67425 0 53700 -325.67604 -325.67604 -25.616463 -128.39248 -6.2121349 57.75523 -325.67604 0 53800 -325.67626 -325.67626 0.52847797 0.7269807 0.38172303 0.47673018 -325.67626 0 53900 -325.67626 -325.67626 0.018656594 -0.41497472 -0.19692774 0.66787224 -325.67626 0 54000 -325.67626 -325.67626 -0.23499672 0.17245176 0.12145674 -0.99889867 -325.67626 0 54100 -325.67626 -325.67626 0.0029722886 0.0058203607 0.0063241438 -0.0032276386 -325.67626 0 54198 -325.67626 -325.67626 0.00050784441 0.00048632029 -0.00080221437 0.0018394273 -325.67626 0 Loop time of 0.761398 on 1 procs for 521 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.674254967 -325.676258388 -325.676258388 Force two-norm initial, final = 0.818184 3.53791e-06 Force max component initial, final = 0.760333 2.29867e-06 Final line search alpha, max atom move = 1 2.29867e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63049 | 0.63049 | 0.63049 | 0.0 | 82.81 Neigh | 0.034438 | 0.034438 | 0.034438 | 0.0 | 4.52 Comm | 0.026017 | 0.026017 | 0.026017 | 0.0 | 3.42 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.13 Other | | 0.06933 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 54198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54198 -325.62468 -325.62468 91.99359 -121.31407 -18.621445 415.91629 -325.62468 0 54200 -325.62476 -325.62476 52.63247 92.39142 77.324192 -11.818201 -325.62476 0 54300 -325.62562 -325.62562 1.7863656 -4.6062708 5.535987 4.4293806 -325.62562 0 54400 -325.62563 -325.62563 0.071068255 -0.4831132 1.386657 -0.690339 -325.62563 0 54500 -325.62563 -325.62563 0.1120617 -0.068130353 0.48128497 -0.076969515 -325.62563 0 54600 -325.62563 -325.62563 -0.010544707 -0.020930481 -0.0095564388 -0.0011471999 -325.62563 0 54700 -325.62563 -325.62563 -0.0080000104 -0.015981228 -0.0022825927 -0.0057362107 -325.62563 0 54800 -325.62563 -325.62563 -0.0036618896 -0.0022933816 -0.0033669207 -0.0053253666 -325.62563 0 54900 -325.62563 -325.62563 -4.1661907e-06 1.0199276e-05 -2.7958588e-05 5.26074e-06 -325.62563 0 55000 -325.62563 -325.62563 -5.005818e-09 -3.4354947e-09 -5.9264814e-09 -5.6554779e-09 -325.62563 0 55022 -325.62563 -325.62563 -8.0705843e-09 -3.2617143e-08 -4.2106953e-09 1.2616086e-08 -325.62563 0 Loop time of 1.18273 on 1 procs for 824 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.624679429 -325.625625645 -325.625625645 Force two-norm initial, final = 0.559674 4.52862e-11 Force max component initial, final = 0.519876 4.07774e-11 Final line search alpha, max atom move = 1 4.07774e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99222 | 0.99222 | 0.99222 | 0.0 | 83.89 Neigh | 0.039307 | 0.039307 | 0.039307 | 0.0 | 3.32 Comm | 0.039824 | 0.039824 | 0.039824 | 0.0 | 3.37 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.0015438 | 0.0015438 | 0.0015438 | 0.0 | 0.13 Other | | 0.1096 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 56 Dangerous builds = 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 : 55022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55022 -325.59845 -325.59845 48.688567 -63.382883 -10.858558 220.30714 -325.59845 0 55100 -325.59872 -325.59872 -0.11851087 3.8874889 -1.5350489 -2.7079727 -325.59872 0 55200 -325.59873 -325.59873 0.1057832 0.68344486 -0.062858141 -0.30323711 -325.59873 0 55300 -325.59873 -325.59873 -0.087302423 0.070719741 -0.21346739 -0.11915962 -325.59873 0 55400 -325.59873 -325.59873 0.0013788247 0.016259714 -0.021116006 0.0089927659 -325.59873 0 55500 -325.59873 -325.59873 -0.00025470836 -0.00016284703 -0.00040603358 -0.00019524447 -325.59873 0 55507 -325.59873 -325.59873 3.2604227e-06 1.3334193e-05 -1.3001152e-05 9.4482265e-06 -325.59873 0 Loop time of 0.705575 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.598447191 -325.598725515 -325.598725515 Force two-norm initial, final = 0.296596 2.47344e-07 Force max component initial, final = 0.27541 5.39273e-08 Final line search alpha, max atom move = 1 5.39273e-08 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58431 | 0.58431 | 0.58431 | 0.0 | 82.81 Neigh | 0.03099 | 0.03099 | 0.03099 | 0.0 | 4.39 Comm | 0.024292 | 0.024292 | 0.024292 | 0.0 | 3.44 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.13 Other | | 0.0649 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 44 Dangerous builds = 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 : 55507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55507 -325.59568 -325.59568 5.4654181 -4.4331844 -3.8998108 24.729249 -325.59568 0 55600 -325.5957 -325.5957 -1.5057939 -1.4428896 -0.88039514 -2.194097 -325.5957 0 55700 -325.5957 -325.5957 0.43497369 0.39911163 0.3703375 0.53547195 -325.5957 0 55800 -325.5957 -325.5957 -0.094262746 -0.22534338 -0.023509977 -0.033934884 -325.5957 0 55900 -325.5957 -325.5957 -0.023347164 -0.026524587 -0.020622849 -0.022894056 -325.5957 0 56000 -325.5957 -325.5957 0.0016049436 0.0003662687 0.0035116027 0.00093695937 -325.5957 0 56100 -325.5957 -325.5957 1.2344421e-06 5.6452034e-05 -3.1115777e-05 -2.163293e-05 -325.5957 0 56200 -325.5957 -325.5957 -5.9378823e-08 -7.2369838e-08 -8.6469212e-07 7.5892549e-07 -325.5957 0 56300 -325.5957 -325.5957 -1.3177948e-07 -1.0254721e-07 -8.8164677e-08 -2.0462657e-07 -325.5957 0 56377 -325.5957 -325.5957 -4.0768489e-10 -1.4875314e-09 -1.3132456e-09 1.5777223e-09 -325.5957 0 Loop time of 1.21074 on 1 procs for 870 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 = -325.59568073 -325.595700223 -325.595700223 Force two-norm initial, final = 0.0374792 5.48585e-12 Force max component initial, final = 0.0309166 1.97247e-12 Final line search alpha, max atom move = 1 1.97247e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0481 | 1.0481 | 1.0481 | 0.0 | 86.57 Neigh | 0.0042331 | 0.0042331 | 0.0042331 | 0.0 | 0.35 Comm | 0.039477 | 0.039477 | 0.039477 | 0.0 | 3.26 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.0016851 | 0.0016851 | 0.0016851 | 0.0 | 0.14 Other | | 0.117 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56377 -325.61639 -325.61639 -37.179135 53.798761 2.8883467 -168.22451 -325.61639 0 56400 -325.61653 -325.61653 -21.484736 -5.939216 -35.964244 -22.550747 -325.61653 0 56500 -325.61656 -325.61656 -3.954504 -0.78038254 -11.038026 -0.045103943 -325.61656 0 56600 -325.61656 -325.61656 0.016374125 -0.0064888585 -0.22719308 0.28280431 -325.61656 0 56700 -325.61656 -325.61656 0.002668127 -0.093935575 0.0084087576 0.093531198 -325.61656 0 56728 -325.61656 -325.61656 0.0006112979 0.0035671937 0.00095825442 -0.0026915544 -325.61656 0 Loop time of 0.523985 on 1 procs for 351 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.616385029 -325.616557093 -325.616557093 Force two-norm initial, final = 0.22842 9.20716e-06 Force max component initial, final = 0.210317 4.45941e-06 Final line search alpha, max atom move = 1 4.45941e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42519 | 0.42519 | 0.42519 | 0.0 | 81.15 Neigh | 0.032397 | 0.032397 | 0.032397 | 0.0 | 6.18 Comm | 0.018527 | 0.018527 | 0.018527 | 0.0 | 3.54 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.13 Other | | 0.04706 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 46 Dangerous builds = 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 : 56728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56728 -325.66045 -325.66045 -78.784154 109.68527 10.119013 -356.15674 -325.66045 0 56800 -325.66116 -325.66116 -0.36037187 -2.2852637 -1.1901215 2.3942695 -325.66116 0 56900 -325.66117 -325.66117 -0.86393868 -3.216232 1.1350506 -0.51063463 -325.66117 0 57000 -325.66117 -325.66117 0.078165062 0.20721532 0.0024576288 0.02482224 -325.66117 0 57098 -325.66117 -325.66117 0.017098757 0.012519767 0.011563088 0.027213415 -325.66117 0 Loop time of 0.539942 on 1 procs for 370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.660450331 -325.661174413 -325.661174413 Force two-norm initial, final = 0.481046 7.10776e-05 Force max component initial, final = 0.445248 3.40215e-05 Final line search alpha, max atom move = 1 3.40215e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44727 | 0.44727 | 0.44727 | 0.0 | 82.84 Neigh | 0.024069 | 0.024069 | 0.024069 | 0.0 | 4.46 Comm | 0.018453 | 0.018453 | 0.018453 | 0.0 | 3.42 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.14 Other | | 0.04933 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57098 -325.72773 -325.72773 -85.313713 204.78055 23.102817 -483.8245 -325.72773 0 57100 -325.72786 -325.72786 -110.66088 -163.84051 -120.70394 -47.438184 -325.72786 0 57200 -325.72925 -325.72925 14.438134 20.140746 14.487584 8.6860723 -325.72925 0 57300 -325.72926 -325.72926 0.19728549 2.4235273 0.6170502 -2.448721 -325.72926 0 57400 -325.72926 -325.72926 0.037060291 -0.19937022 0.072984564 0.23756652 -325.72926 0 57500 -325.72926 -325.72926 0.00024491398 0.029740267 -0.028049677 -0.00095584797 -325.72926 0 57559 -325.72926 -325.72926 -0.0011438092 0.00265131 -0.0038666669 -0.0022160705 -325.72926 0 Loop time of 0.711059 on 1 procs for 461 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.727732478 -325.729257192 -325.729257192 Force two-norm initial, final = 0.680024 6.54304e-06 Force max component initial, final = 0.604781 4.83269e-06 Final line search alpha, max atom move = 1 4.83269e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56973 | 0.56973 | 0.56973 | 0.0 | 80.12 Neigh | 0.052641 | 0.052641 | 0.052641 | 0.0 | 7.40 Comm | 0.025295 | 0.025295 | 0.025295 | 0.0 | 3.56 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.12 Other | | 0.06236 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57559 -325.81916 -325.81916 -93.296125 291.99255 36.546341 -608.42727 -325.81916 0 57600 -325.82152 -325.82152 -12.808444 -8.0868061 11.228711 -41.567237 -325.82152 0 57700 -325.82165 -325.82165 -0.16441546 11.420629 -6.5220701 -5.391805 -325.82165 0 57800 -325.82165 -325.82165 -0.94983879 -1.2174129 -1.5780752 -0.054028315 -325.82165 0 57900 -325.82165 -325.82165 -0.16363803 -0.25366675 0.42493882 -0.66218617 -325.82165 0 58000 -325.82165 -325.82165 -0.014648468 -0.0036211112 0.10383948 -0.14416377 -325.82165 0 58100 -325.82165 -325.82165 -0.00010558492 0.00052144664 -0.00054165667 -0.00029654473 -325.82165 0 58107 -325.82165 -325.82165 0.00083095848 0.00073879228 0.00012602047 0.0016280627 -325.82165 0 Loop time of 0.860074 on 1 procs for 548 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 = -325.819158541 -325.821651964 -325.821651964 Force two-norm initial, final = 0.874806 2.80118e-06 Force max component initial, final = 0.760402 2.0349e-06 Final line search alpha, max atom move = 1 2.0349e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66193 | 0.66193 | 0.66193 | 0.0 | 76.96 Neigh | 0.088971 | 0.088971 | 0.088971 | 0.0 | 10.34 Comm | 0.032216 | 0.032216 | 0.032216 | 0.0 | 3.75 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.12 Other | | 0.07568 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 126 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58107 -325.93319 -325.93319 -131.51028 325.16324 48.351987 -768.04608 -325.93319 0 58200 -325.93712 -325.93712 -10.305053 -20.862958 -12.760747 2.7085451 -325.93712 0 58300 -325.93716 -325.93716 0.78320108 2.4912783 -0.73415197 0.59247689 -325.93716 0 58400 -325.93716 -325.93716 1.0494585 0.98083953 2.1506551 0.016880709 -325.93716 0 58500 -325.93716 -325.93716 -0.1227457 0.46470392 -0.26084167 -0.57209934 -325.93716 0 58600 -325.93716 -325.93716 0.20323067 0.094794071 0.16722383 0.3476741 -325.93716 0 58700 -325.93716 -325.93716 0.21405898 0.060045829 0.25743661 0.32469449 -325.93716 0 58800 -325.93716 -325.93716 0.024819755 0.0053095639 0.044983137 0.024166565 -325.93716 0 58900 -325.93716 -325.93716 -2.4215235e-06 4.1752107e-06 -1.290824e-05 1.4684591e-06 -325.93716 0 59000 -325.93716 -325.93716 1.0835065e-06 4.9162452e-06 -2.0972532e-06 4.3152734e-07 -325.93716 0 59079 -325.93716 -325.93716 -5.7391534e-09 -7.2021465e-09 -3.3054351e-09 -6.7098786e-09 -325.93716 0 Loop time of 1.41359 on 1 procs for 972 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.933189704 -325.937160405 -325.937160405 Force two-norm initial, final = 1.08124 1.87457e-11 Force max component initial, final = 0.959736 8.99617e-12 Final line search alpha, max atom move = 1 8.99617e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1637 | 1.1637 | 1.1637 | 0.0 | 82.32 Neigh | 0.070125 | 0.070125 | 0.070125 | 0.0 | 4.96 Comm | 0.048851 | 0.048851 | 0.048851 | 0.0 | 3.46 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.001848 | 0.001848 | 0.001848 | 0.0 | 0.13 Other | | 0.1288 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59079 -326.06751 -326.06751 -231.08002 260.43397 55.16809 -1008.8421 -326.06751 0 59100 -326.07298 -326.07298 33.020777 71.620427 55.386281 -27.944376 -326.07298 0 59200 -326.0736 -326.0736 -11.001827 -2.9217758 -14.644077 -15.439626 -326.0736 0 59300 -326.0736 -326.0736 -0.24851468 0.28023595 -2.617516 1.591736 -326.0736 0 59400 -326.0736 -326.0736 0.01616612 -0.075586919 0.2324297 -0.10834442 -326.0736 0 59500 -326.0736 -326.0736 -0.05720103 -0.054819588 -0.067672782 -0.04911072 -326.0736 0 59554 -326.0736 -326.0736 -0.00040812088 0.0010425055 -0.0013061667 -0.00096070144 -326.0736 0 Loop time of 0.718818 on 1 procs for 475 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.067511204 -326.073602353 -326.073602353 Force two-norm initial, final = 1.34637 3.12519e-06 Force max component initial, final = 1.26036 1.63139e-06 Final line search alpha, max atom move = 1 1.63139e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56831 | 0.56831 | 0.56831 | 0.0 | 79.06 Neigh | 0.060201 | 0.060201 | 0.060201 | 0.0 | 8.37 Comm | 0.026116 | 0.026116 | 0.026116 | 0.0 | 3.63 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.13 Other | | 0.06314 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59554 -326.21992 -326.21992 -239.61038 308.00444 84.46653 -1111.3021 -326.21992 0 59600 -326.22721 -326.22721 -81.743608 -185.58296 -0.39919566 -59.248673 -326.22721 0 59700 -326.22752 -326.22752 1.9120236 2.279851 1.5776546 1.8785652 -326.22752 0 59800 -326.22753 -326.22753 -0.28991391 0.31163245 -0.76947711 -0.41189707 -326.22753 0 59900 -326.22753 -326.22753 -0.094383829 -0.17573096 -0.036420672 -0.070999856 -326.22753 0 60000 -326.22753 -326.22753 0.019752209 0.070647205 -0.0008477193 -0.010542859 -326.22753 0 60100 -326.22753 -326.22753 0.10831619 0.015435051 0.14101505 0.16849847 -326.22753 0 60200 -326.22753 -326.22753 0.036033319 -0.071240256 0.059037099 0.12030311 -326.22753 0 60234 -326.22753 -326.22753 0.0019818649 0.005347224 0.0053188095 -0.0047204387 -326.22753 0 Loop time of 1.00164 on 1 procs for 680 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 = -326.219919967 -326.227529144 -326.227529144 Force two-norm initial, final = 1.49215 3.02788e-05 Force max component initial, final = 1.38791 6.67457e-06 Final line search alpha, max atom move = 1 6.67457e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81473 | 0.81473 | 0.81473 | 0.0 | 81.34 Neigh | 0.059054 | 0.059054 | 0.059054 | 0.0 | 5.90 Comm | 0.035329 | 0.035329 | 0.035329 | 0.0 | 3.53 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.03 Modify | 0.0013061 | 0.0013061 | 0.0013061 | 0.0 | 0.13 Other | | 0.09096 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60234 -326.38742 -326.38742 -226.91184 369.39126 125.04265 -1175.1694 -326.38742 0 60300 -326.39601 -326.39601 53.57622 -5.6531473 128.48629 37.895517 -326.39601 0 60400 -326.39621 -326.39621 2.8142959 4.7997697 3.0475376 0.59558046 -326.39621 0 60500 -326.39622 -326.39622 -1.1019389 -1.2718352 0.21562906 -2.2496106 -326.39622 0 60600 -326.39622 -326.39622 -0.21677526 -0.14583878 -0.30847721 -0.19600979 -326.39622 0 60700 -326.39622 -326.39622 0.035804661 0.067662856 -0.017945402 0.057696527 -326.39622 0 60800 -326.39622 -326.39622 0.026388432 0.036477372 0.027956761 0.014731165 -326.39622 0 60884 -326.39622 -326.39622 -0.0018784528 -0.00050472427 -0.0088148912 0.0036842572 -326.39622 0 Loop time of 0.991677 on 1 procs for 650 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 = -326.387418659 -326.396217283 -326.396217283 Force two-norm initial, final = 1.59739 1.94859e-05 Force max component initial, final = 1.46718 1.10023e-05 Final line search alpha, max atom move = 1 1.10023e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78559 | 0.78559 | 0.78559 | 0.0 | 79.22 Neigh | 0.07973 | 0.07973 | 0.07973 | 0.0 | 8.04 Comm | 0.035974 | 0.035974 | 0.035974 | 0.0 | 3.63 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0012479 | 0.0012479 | 0.0012479 | 0.0 | 0.13 Other | | 0.08895 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 113 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60884 -326.56388 -326.56388 -287.89761 235.83993 130.51346 -1230.0462 -326.56388 0 60900 -326.57207 -326.57207 -194.19214 -228.99062 -51.573444 -302.01235 -326.57207 0 61000 -326.57372 -326.57372 -106.37364 50.727199 -176.3682 -193.47992 -326.57372 0 61100 -326.57379 -326.57379 -4.0633995 0.060655763 -4.7080105 -7.5428436 -326.57379 0 61200 -326.57379 -326.57379 0.5289821 1.3852197 -0.23361513 0.43534172 -326.57379 0 61300 -326.57379 -326.57379 0.068873555 0.52701991 -0.49554305 0.17514381 -326.57379 0 61400 -326.57379 -326.57379 -0.024272077 -0.054286357 -0.078061812 0.059531938 -326.57379 0 61469 -326.57379 -326.57379 0.029649469 0.036294848 0.029363659 0.023289901 -326.57379 0 Loop time of 0.879879 on 1 procs for 585 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.563876253 -326.573793283 -326.573793283 Force two-norm initial, final = 1.62861 9.42494e-05 Force max component initial, final = 1.53519 4.52723e-05 Final line search alpha, max atom move = 1 4.52723e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69894 | 0.69894 | 0.69894 | 0.0 | 79.44 Neigh | 0.069905 | 0.069905 | 0.069905 | 0.0 | 7.94 Comm | 0.031847 | 0.031847 | 0.031847 | 0.0 | 3.62 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.13 Other | | 0.07792 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61469 -326.74267 -326.74267 -354.08966 93.248448 162.0817 -1317.5991 -326.74267 0 61500 -326.75205 -326.75205 -18.336586 27.43445 28.654613 -111.09882 -326.75205 0 61600 -326.75338 -326.75338 -10.873995 1.0650109 7.0176162 -40.704612 -326.75338 0 61700 -326.75358 -326.75358 0.72956609 -1.4645199 -1.5501116 5.2033298 -326.75358 0 61800 -326.75359 -326.75359 0.18851168 -1.8161819 5.1232066 -2.7414896 -326.75359 0 61900 -326.75359 -326.75359 -0.047044884 -0.086013793 -0.19456967 0.13944881 -326.75359 0 62000 -326.75359 -326.75359 0.11398167 0.10633105 0.17919726 0.056416707 -326.75359 0 62100 -326.75359 -326.75359 -5.5162875e-05 -0.00026393431 0.00023427771 -0.00013583203 -326.75359 0 62126 -326.75359 -326.75359 -4.5899688e-05 -0.00021495192 -0.00021775285 0.0002950057 -326.75359 0 Loop time of 1.09945 on 1 procs for 657 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 = -326.742665886 -326.753591682 -326.753591682 Force two-norm initial, final = 1.71695 8.7581e-07 Force max component initial, final = 1.64385 3.68113e-07 Final line search alpha, max atom move = 1 3.68113e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.787 | 0.787 | 0.787 | 0.0 | 71.58 Neigh | 0.17663 | 0.17663 | 0.17663 | 0.0 | 16.07 Comm | 0.044998 | 0.044998 | 0.044998 | 0.0 | 4.09 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.02 Modify | 0.0012763 | 0.0012763 | 0.0012763 | 0.0 | 0.12 Other | | 0.08928 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4327 ave 4327 max 4327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 254 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62126 -326.91845 -326.91845 -378.81524 -69.963024 205.58365 -1272.0663 -326.91845 0 62200 -326.92853 -326.92853 39.780817 -29.37229 2.321342 146.3934 -326.92853 0 62300 -326.9288 -326.9288 -0.17469448 -1.030007 -0.97521548 1.4811391 -326.9288 0 62400 -326.9288 -326.9288 0.13259716 0.37241212 0.51965654 -0.49427717 -326.9288 0 62500 -326.9288 -326.9288 -0.0001448272 -0.040715597 0.5001502 -0.45986908 -326.9288 0 62600 -326.9288 -326.9288 -0.05008288 0.05785049 -0.054649189 -0.15344994 -326.9288 0 62663 -326.9288 -326.9288 -0.013659234 0.00043328781 -0.027536075 -0.013874916 -326.9288 0 Loop time of 0.834723 on 1 procs for 537 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 = -326.918447262 -326.928804143 -326.928804143 Force two-norm initial, final = 1.6645 4.15609e-05 Force max component initial, final = 1.58635 3.43215e-05 Final line search alpha, max atom move = 1 3.43215e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64892 | 0.64892 | 0.64892 | 0.0 | 77.74 Neigh | 0.079354 | 0.079354 | 0.079354 | 0.0 | 9.51 Comm | 0.030781 | 0.030781 | 0.030781 | 0.0 | 3.69 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.12 Other | | 0.07446 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 113 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62663 -327.08156 -327.08156 -289.551 -84.78949 268.5307 -1052.3942 -327.08156 0 62700 -327.08892 -327.08892 -54.292474 -49.509497 -30.995611 -82.372314 -327.08892 0 62800 -327.08932 -327.08932 -3.6845725 0.54437498 -0.66840978 -10.929683 -327.08932 0 62900 -327.08933 -327.08933 0.4815333 1.1642927 0.75133711 -0.47102987 -327.08933 0 63000 -327.08933 -327.08933 0.23470363 0.29574662 0.66805217 -0.2596879 -327.08933 0 63100 -327.08933 -327.08933 0.25566086 0.22004386 0.24166217 0.30527653 -327.08933 0 63200 -327.08933 -327.08933 0.00014785348 -0.0020426362 0.0022839199 0.00020227678 -327.08933 0 63245 -327.08933 -327.08933 -0.002583168 -0.0031085057 -0.0022346513 -0.002406347 -327.08933 0 Loop time of 0.884752 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.081564295 -327.089332985 -327.089332985 Force two-norm initial, final = 1.40937 5.64643e-06 Force max component initial, final = 1.31183 3.87342e-06 Final line search alpha, max atom move = 1 3.87342e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69597 | 0.69597 | 0.69597 | 0.0 | 78.66 Neigh | 0.077294 | 0.077294 | 0.077294 | 0.0 | 8.74 Comm | 0.032481 | 0.032481 | 0.032481 | 0.0 | 3.67 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.13 Other | | 0.07772 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63245 -327.21608 -327.21608 -210.08582 -113.69542 330.46883 -847.03087 -327.21608 0 63300 -327.22107 -327.22107 8.2658349 -21.866499 12.282111 34.381893 -327.22107 0 63400 -327.22125 -327.22125 -1.6577416 -1.8829414 -0.49935418 -2.5909291 -327.22125 0 63500 -327.22125 -327.22125 -0.76310622 -1.4916254 -1.1753289 0.37763561 -327.22125 0 63600 -327.22125 -327.22125 -0.66068707 -0.18774627 -0.97813853 -0.81617641 -327.22125 0 63700 -327.22125 -327.22125 -0.21247365 -0.24831661 -0.20658668 -0.18251768 -327.22125 0 63800 -327.22125 -327.22125 -0.27905064 -0.21121092 -0.18910764 -0.43683337 -327.22125 0 63900 -327.22125 -327.22125 -0.062391125 0.015275687 -0.082459743 -0.11998932 -327.22125 0 64000 -327.22125 -327.22125 0.0084096899 0.010218562 -0.010346852 0.025357359 -327.22125 0 64100 -327.22125 -327.22125 0.00032833584 0.00032365405 0.00036384094 0.00029751253 -327.22125 0 64200 -327.22125 -327.22125 2.606082e-09 2.9461471e-08 2.0626419e-08 -4.2269643e-08 -327.22125 0 64300 -327.22125 -327.22125 -3.8949366e-09 -3.5140893e-09 4.2503876e-08 -5.0674597e-08 -327.22125 0 64331 -327.22125 -327.22125 1.9809699e-09 3.5358111e-09 4.704976e-09 -2.2978773e-09 -327.22125 0 Loop time of 1.58743 on 1 procs for 1086 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 = -327.216081979 -327.221252407 -327.221252407 Force two-norm initial, final = 1.18247 1.0862e-11 Force max component initial, final = 1.0555 5.86042e-12 Final line search alpha, max atom move = 1 5.86042e-12 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3009 | 1.3009 | 1.3009 | 0.0 | 81.95 Neigh | 0.083714 | 0.083714 | 0.083714 | 0.0 | 5.27 Comm | 0.055568 | 0.055568 | 0.055568 | 0.0 | 3.50 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.02 Modify | 0.002068 | 0.002068 | 0.002068 | 0.0 | 0.13 Other | | 0.1449 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64331 -327.31325 -327.31325 -151.15434 -231.13617 384.97125 -607.2981 -327.31325 0 64400 -327.31594 -327.31594 -0.23208681 -1.1147975 19.814459 -19.395922 -327.31594 0 64500 -327.31602 -327.31602 2.8070785 3.6224525 5.6035088 -0.80472588 -327.31602 0 64600 -327.31602 -327.31602 -0.22532356 1.0840744 -0.96485488 -0.79519025 -327.31602 0 64700 -327.31602 -327.31602 0.0059703758 0.050352613 -0.16623012 0.13378864 -327.31602 0 64800 -327.31602 -327.31602 -0.00048701365 0.026401354 -0.041483707 0.013621312 -327.31602 0 64900 -327.31602 -327.31602 -0.00011646681 -0.00010113031 -0.00023708964 -1.1180492e-05 -327.31602 0 65000 -327.31602 -327.31602 -1.1175142e-06 1.8585679e-06 1.6282768e-08 -5.2273932e-06 -327.31602 0 65054 -327.31602 -327.31602 3.931403e-09 2.5992267e-07 -4.5962533e-08 -2.0216593e-07 -327.31602 0 Loop time of 1.06333 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 = -327.313245419 -327.316017462 -327.316017462 Force two-norm initial, final = 0.967116 4.18028e-10 Force max component initial, final = 0.756592 3.2381e-10 Final line search alpha, max atom move = 1 3.2381e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.865 | 0.865 | 0.865 | 0.0 | 81.35 Neigh | 0.063157 | 0.063157 | 0.063157 | 0.0 | 5.94 Comm | 0.037318 | 0.037318 | 0.037318 | 0.0 | 3.51 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.0013568 | 0.0013568 | 0.0013568 | 0.0 | 0.13 Other | | 0.09629 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65054 -327.3692 -327.3692 -53.048723 -253.0048 429.26937 -335.41074 -327.3692 0 65100 -327.37013 -327.37013 2.0515148 1.0295561 0.060614663 5.0643737 -327.37013 0 65200 -327.37017 -327.37017 3.9050672 8.4403062 1.5290564 1.7458389 -327.37017 0 65300 -327.37018 -327.37018 -0.053571029 0.12042226 -0.29729769 0.016162342 -327.37018 0 65400 -327.37018 -327.37018 0.072357225 -0.047852497 0.071128942 0.19379523 -327.37018 0 65500 -327.37018 -327.37018 -0.0078238101 0.089678519 -0.13719607 0.024046118 -327.37018 0 65600 -327.37018 -327.37018 -0.041569828 -0.006468083 -0.08209849 -0.03614291 -327.37018 0 65700 -327.37018 -327.37018 -0.0012249374 -0.02284621 0.021426557 -0.0022551585 -327.37018 0 65722 -327.37018 -327.37018 -0.033727536 -0.023479589 -0.016435068 -0.061267952 -327.37018 0 Loop time of 0.989817 on 1 procs for 668 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.369203667 -327.370177448 -327.370177448 Force two-norm initial, final = 0.75878 8.82604e-05 Force max component initial, final = 0.534714 7.63256e-05 Final line search alpha, max atom move = 1 7.63256e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79626 | 0.79626 | 0.79626 | 0.0 | 80.45 Neigh | 0.067945 | 0.067945 | 0.067945 | 0.0 | 6.86 Comm | 0.035313 | 0.035313 | 0.035313 | 0.0 | 3.57 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0012703 | 0.0012703 | 0.0012703 | 0.0 | 0.13 Other | | 0.08885 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 97 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65722 -327.38552 -327.38552 -8.349569 -389.68532 456.1393 -91.502682 -327.38552 0 65800 -327.38577 -327.38577 -8.563694 -2.2258834 -7.0274797 -16.437719 -327.38577 0 65900 -327.38578 -327.38578 0.017375411 0.87200764 -0.65844573 -0.16143568 -327.38578 0 66000 -327.38578 -327.38578 0.10078064 0.063213327 0.43868607 -0.19955748 -327.38578 0 66100 -327.38578 -327.38578 0.55179294 -0.4003646 0.38035606 1.6753873 -327.38578 0 66200 -327.38578 -327.38578 -0.014872483 -0.031991406 -0.013764776 0.001138732 -327.38578 0 66300 -327.38578 -327.38578 1.4808092e-05 -0.0004055832 0.00067494742 -0.00022493994 -327.38578 0 66400 -327.38578 -327.38578 5.6715305e-06 3.9292645e-06 2.456803e-06 1.0628524e-05 -327.38578 0 66500 -327.38578 -327.38578 -7.8844232e-08 -9.1178232e-08 -1.4081627e-07 -4.5381909e-09 -327.38578 0 66539 -327.38578 -327.38578 2.7044245e-08 3.2359909e-08 2.5071281e-08 2.3701544e-08 -327.38578 0 Loop time of 1.15901 on 1 procs for 817 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 = -327.385519853 -327.385776314 -327.385776314 Force two-norm initial, final = 0.75698 6.08364e-11 Force max component initial, final = 0.568144 4.03175e-11 Final line search alpha, max atom move = 1 4.03175e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97806 | 0.97806 | 0.97806 | 0.0 | 84.39 Neigh | 0.030791 | 0.030791 | 0.030791 | 0.0 | 2.66 Comm | 0.039213 | 0.039213 | 0.039213 | 0.0 | 3.38 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.02 Modify | 0.00158 | 0.00158 | 0.00158 | 0.0 | 0.14 Other | | 0.1091 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66539 -327.36834 -327.36834 28.820189 1.1325998 -24.807503 110.13547 -327.36834 0 66600 -327.36843 -327.36843 -0.79536158 -2.6077211 -1.330402 1.5520383 -327.36843 0 66700 -327.36843 -327.36843 -0.47985991 -0.92876771 -0.40956204 -0.10124997 -327.36843 0 66800 -327.36843 -327.36843 -0.26736829 -0.16540275 -0.3479953 -0.28870682 -327.36843 0 66900 -327.36843 -327.36843 0.012977357 0.0010951889 -0.052282272 0.090119155 -327.36843 0 67000 -327.36843 -327.36843 -0.00016968761 0.00028276638 -0.00043656055 -0.00035526868 -327.36843 0 67008 -327.36843 -327.36843 -0.00019781192 -0.0005671243 -0.00017507129 0.00014875984 -327.36843 0 Loop time of 0.669557 on 1 procs for 469 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 = -327.368342813 -327.368430271 -327.368430271 Force two-norm initial, final = 0.146422 9.75287e-07 Force max component initial, final = 0.137178 7.06398e-07 Final line search alpha, max atom move = 1 7.06398e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56366 | 0.56366 | 0.56366 | 0.0 | 84.18 Neigh | 0.019823 | 0.019823 | 0.019823 | 0.0 | 2.96 Comm | 0.022689 | 0.022689 | 0.022689 | 0.0 | 3.39 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.13 Other | | 0.06234 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67008 -327.34706 -327.34706 0.88951511 -504.61624 379.77569 127.5091 -327.34706 0 67100 -327.34737 -327.34737 0.47357063 0.64562348 -0.022167363 0.79725578 -327.34737 0 67200 -327.34737 -327.34737 0.077326096 0.2637074 -0.096526128 0.064797011 -327.34737 0 67300 -327.34737 -327.34737 -0.00036103162 0.0028988565 -0.0043583055 0.00037635415 -327.34737 0 67400 -327.34737 -327.34737 -3.4453805e-06 3.6127247e-06 4.1794382e-05 -5.5743248e-05 -327.34737 0 67500 -327.34737 -327.34737 -2.6947951e-09 -1.1849186e-08 3.0072443e-09 7.5755615e-10 -327.34737 0 67545 -327.34737 -327.34737 2.7683602e-09 7.0707268e-09 8.0160184e-10 4.3275204e-10 -327.34737 0 Loop time of 0.761172 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.347056754 -327.34737396 -327.34737396 Force two-norm initial, final = 0.804136 1.05861e-11 Force max component initial, final = 0.628537 8.81033e-12 Final line search alpha, max atom move = 1 8.81033e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64494 | 0.64494 | 0.64494 | 0.0 | 84.73 Neigh | 0.018336 | 0.018336 | 0.018336 | 0.0 | 2.41 Comm | 0.0254 | 0.0254 | 0.0254 | 0.0 | 3.34 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.14 Other | | 0.07132 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67545 -327.30224 -327.30224 74.45427 -495.37323 428.55024 290.1858 -327.30224 0 67600 -327.303 -327.303 0.94068873 -0.25705598 8.5202593 -5.4411371 -327.303 0 67700 -327.30302 -327.30302 -0.14543212 0.17241555 -0.46760051 -0.14111139 -327.30302 0 67800 -327.30302 -327.30302 0.069021521 0.35840057 0.15926693 -0.31060293 -327.30302 0 67900 -327.30302 -327.30302 -0.022773487 -0.019938723 -0.020999649 -0.027382091 -327.30302 0 67924 -327.30302 -327.30302 -0.008214406 -0.0081507583 -0.0089989408 -0.0074935191 -327.30302 0 Loop time of 0.581257 on 1 procs for 379 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 = -327.302243622 -327.303023678 -327.303023678 Force two-norm initial, final = 0.898817 1.81813e-05 Force max component initial, final = 0.617024 1.12063e-05 Final line search alpha, max atom move = 1 1.12063e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46143 | 0.46143 | 0.46143 | 0.0 | 79.38 Neigh | 0.046563 | 0.046563 | 0.046563 | 0.0 | 8.01 Comm | 0.020942 | 0.020942 | 0.020942 | 0.0 | 3.60 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.13 Other | | 0.05143 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 66 Dangerous builds = 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 : 67924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67924 -327.24422 -327.24422 98.133726 -473.13399 392.00385 375.53132 -327.24422 0 68000 -327.24532 -327.24532 2.0133128 1.6244912 7.0859618 -2.6705146 -327.24532 0 68100 -327.24534 -327.24534 -0.23958522 -0.013427211 -0.25968963 -0.44563882 -327.24534 0 68200 -327.24534 -327.24534 -0.094832955 0.18502545 -0.15483359 -0.31469072 -327.24534 0 68300 -327.24534 -327.24534 -0.028434632 -0.06819001 0.40854808 -0.42566197 -327.24534 0 68400 -327.24534 -327.24534 -0.00021716702 -0.0038724626 0.0036509552 -0.0004299937 -327.24534 0 68461 -327.24534 -327.24534 0.00010353394 0.00022860578 6.8770899e-05 1.3225126e-05 -327.24534 0 Loop time of 0.791381 on 1 procs for 537 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 = -327.244219822 -327.245338051 -327.245338051 Force two-norm initial, final = 0.907517 3.0868e-07 Force max component initial, final = 0.589367 2.8489e-07 Final line search alpha, max atom move = 1 2.8489e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65326 | 0.65326 | 0.65326 | 0.0 | 82.55 Neigh | 0.038415 | 0.038415 | 0.038415 | 0.0 | 4.85 Comm | 0.027074 | 0.027074 | 0.027074 | 0.0 | 3.42 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.13 Other | | 0.07145 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 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 : 68461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68461 -327.18262 -327.18262 105.95115 -421.35062 340.51608 398.68798 -327.18262 0 68500 -327.18374 -327.18374 -14.105779 -6.6714547 -30.567579 -5.0783033 -327.18374 0 68600 -327.18379 -327.18379 -2.9033019 -8.8887641 -5.3081259 5.4869843 -327.18379 0 68700 -327.1838 -327.1838 3.0035048 1.8500633 3.6077499 3.5527012 -327.1838 0 68800 -327.1838 -327.1838 0.11072783 -0.060876302 0.1686127 0.22444709 -327.1838 0 68900 -327.1838 -327.1838 0.00017402061 0.0004686779 -0.00073843149 0.00079181542 -327.1838 0 69000 -327.1838 -327.1838 1.0030838e-05 2.3684074e-05 -7.6336793e-05 8.2745232e-05 -327.1838 0 69100 -327.1838 -327.1838 2.7809151e-06 1.2152111e-06 1.634836e-07 6.9640506e-06 -327.1838 0 69176 -327.1838 -327.1838 2.8230886e-08 3.5316669e-08 1.2161041e-08 3.7214949e-08 -327.1838 0 Loop time of 1.07142 on 1 procs for 715 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.182619218 -327.183798198 -327.183798198 Force two-norm initial, final = 0.850435 1.24533e-10 Force max component initial, final = 0.524913 4.63582e-11 Final line search alpha, max atom move = 1 4.63582e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86136 | 0.86136 | 0.86136 | 0.0 | 80.39 Neigh | 0.075331 | 0.075331 | 0.075331 | 0.0 | 7.03 Comm | 0.037939 | 0.037939 | 0.037939 | 0.0 | 3.54 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.0013478 | 0.0013478 | 0.0013478 | 0.0 | 0.13 Other | | 0.09527 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69176 -327.12535 -327.12535 83.139879 -355.43701 241.60717 363.24948 -327.12535 0 69200 -327.12622 -327.12622 10.897062 27.580837 -21.131987 26.242334 -327.12622 0 69300 -327.12629 -327.12629 -1.8411657 -2.7339376 -0.97146648 -1.818093 -327.12629 0 69400 -327.12629 -327.12629 -0.29795403 -0.091352436 -0.58884575 -0.2136639 -327.12629 0 69500 -327.12629 -327.12629 0.028378434 0.20912689 -0.16843668 0.044445093 -327.12629 0 69600 -327.12629 -327.12629 0.0047982161 0.046706933 -0.05042423 0.018111945 -327.12629 0 69643 -327.12629 -327.12629 -0.00025818765 0.001099636 1.5876066e-05 -0.001890075 -327.12629 0 Loop time of 0.693302 on 1 procs for 467 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.125351175 -327.126292622 -327.126292622 Force two-norm initial, final = 0.713297 7.93713e-06 Force max component initial, final = 0.452579 2.35468e-06 Final line search alpha, max atom move = 1 2.35468e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56355 | 0.56355 | 0.56355 | 0.0 | 81.29 Neigh | 0.042473 | 0.042473 | 0.042473 | 0.0 | 6.13 Comm | 0.02421 | 0.02421 | 0.02421 | 0.0 | 3.49 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.13 Other | | 0.06207 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 60 Dangerous builds = 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 : 69643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69643 -327.07877 -327.07877 82.550414 -242.12579 190.48603 299.291 -327.07877 0 69700 -327.07936 -327.07936 1.9685071 -1.9391102 1.8175405 6.0270911 -327.07936 0 69800 -327.07938 -327.07938 0.16764924 -2.7985425 1.2651862 2.036304 -327.07938 0 69900 -327.07938 -327.07938 -1.9588925 -2.9274155 -2.6532944 -0.29596775 -327.07938 0 70000 -327.07938 -327.07938 0.073973588 0.038005397 -0.012373401 0.19628877 -327.07938 0 70100 -327.07938 -327.07938 -0.042676014 0.041266276 -0.045233866 -0.12406045 -327.07938 0 70115 -327.07938 -327.07938 -0.001746731 -0.0021682115 -9.4642198e-05 -0.0029773393 -327.07938 0 Loop time of 0.692125 on 1 procs for 472 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.078766189 -327.079381571 -327.079381571 Force two-norm initial, final = 0.545747 7.5197e-06 Force max component initial, final = 0.372924 3.70965e-06 Final line search alpha, max atom move = 1 3.70965e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56888 | 0.56888 | 0.56888 | 0.0 | 82.19 Neigh | 0.035377 | 0.035377 | 0.035377 | 0.0 | 5.11 Comm | 0.02388 | 0.02388 | 0.02388 | 0.0 | 3.45 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.13 Other | | 0.06297 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70115 -327.04748 -327.04748 107.28623 -102.11592 170.06772 253.9069 -327.04748 0 70200 -327.04784 -327.04784 -1.3990708 -6.3361643 -6.934293 9.0732448 -327.04784 0 70300 -327.04784 -327.04784 -0.018981045 -0.079179046 -0.025744396 0.047980307 -327.04784 0 70400 -327.04784 -327.04784 0.042312964 0.09704464 0.02847987 0.001414383 -327.04784 0 70415 -327.04784 -327.04784 -0.00050456708 -0.0015092547 -0.0093837418 0.0093792952 -327.04784 0 Loop time of 0.465407 on 1 procs for 300 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 = -327.047478647 -327.047839875 -327.047839875 Force two-norm initial, final = 0.408944 1.82462e-05 Force max component initial, final = 0.316402 1.16938e-05 Final line search alpha, max atom move = 1 1.16938e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36213 | 0.36213 | 0.36213 | 0.0 | 77.81 Neigh | 0.04534 | 0.04534 | 0.04534 | 0.0 | 9.74 Comm | 0.017114 | 0.017114 | 0.017114 | 0.0 | 3.68 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.12 Other | | 0.04019 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 64 Dangerous builds = 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 : 70415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70415 -327.03368 -327.03368 60.429209 -23.782324 73.99645 131.0735 -327.03368 0 70500 -327.03378 -327.03378 -2.8111988 3.5396069 0.23030949 -12.203513 -327.03378 0 70600 -327.03379 -327.03379 2.7961004 1.9230859 -0.31256888 6.7777841 -327.03379 0 70700 -327.03379 -327.03379 0.17627928 0.55600771 -0.56961809 0.5424482 -327.03379 0 70800 -327.03379 -327.03379 0.3783968 0.25305876 0.6313998 0.25073185 -327.03379 0 70900 -327.03379 -327.03379 -0.018552724 -0.10699076 -0.028518313 0.079850897 -327.03379 0 71000 -327.03379 -327.03379 0.42418376 0.40486208 0.42786885 0.43982035 -327.03379 0 71100 -327.03379 -327.03379 -0.26788648 -0.22566772 -0.401189 -0.17680271 -327.03379 0 71200 -327.03379 -327.03379 -0.20853737 -0.17921222 -0.23143571 -0.21496418 -327.03379 0 71300 -327.03379 -327.03379 -0.0093701177 -0.044469432 -0.039901271 0.05626035 -327.03379 0 71400 -327.03379 -327.03379 0.036876578 -0.096978196 0.090727083 0.11688085 -327.03379 0 71500 -327.03379 -327.03379 -0.00038022399 0.010995258 -0.011649985 -0.00048594497 -327.03379 0 71600 -327.03379 -327.03379 -7.4656674e-05 -0.00018233305 -0.0016570659 0.0016154289 -327.03379 0 71700 -327.03379 -327.03379 -3.8103519e-06 9.1103281e-06 5.9698334e-07 -2.1138367e-05 -327.03379 0 71705 -327.03379 -327.03379 7.1679362e-06 1.0661312e-05 8.0259388e-06 2.8165575e-06 -327.03379 0 Loop time of 1.82405 on 1 procs for 1290 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.033681466 -327.033786343 -327.033786343 Force two-norm initial, final = 0.193523 1.81626e-08 Force max component initial, final = 0.163353 1.32879e-08 Final line search alpha, max atom move = 1 1.32879e-08 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5543 | 1.5543 | 1.5543 | 0.0 | 85.21 Neigh | 0.03547 | 0.03547 | 0.03547 | 0.0 | 1.94 Comm | 0.060074 | 0.060074 | 0.060074 | 0.0 | 3.29 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.02 Modify | 0.0024738 | 0.0024738 | 0.0024738 | 0.0 | 0.14 Other | | 0.1714 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 71705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71705 -327.04015 -327.04015 24.337982 76.473844 -9.0332353 5.5733362 -327.04015 0 71800 -327.04016 -327.04016 -0.011690648 0.094508066 -0.092833275 -0.036746734 -327.04016 0 71900 -327.04016 -327.04016 -0.0093208473 0.04193778 0.035493161 -0.10539348 -327.04016 0 72000 -327.04016 -327.04016 0.020916801 0.010954558 0.025611534 0.02618431 -327.04016 0 72100 -327.04016 -327.04016 -4.4027304e-05 -0.0012968359 0.00079259361 0.00037216035 -327.04016 0 72149 -327.04016 -327.04016 3.0595556e-07 3.4859025e-06 -9.75498e-07 -1.5925378e-06 -327.04016 0 Loop time of 0.615635 on 1 procs for 444 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 = -327.040153507 -327.040162629 -327.040162629 Force two-norm initial, final = 0.0975134 2.01922e-08 Force max component initial, final = 0.0953128 4.34455e-09 Final line search alpha, max atom move = 1 4.34455e-09 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53286 | 0.53286 | 0.53286 | 0.0 | 86.55 Neigh | 0.0028453 | 0.0028453 | 0.0028453 | 0.0 | 0.46 Comm | 0.019998 | 0.019998 | 0.019998 | 0.0 | 3.25 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.14 Other | | 0.05894 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 72149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72149 -327.06399 -327.06399 -5.3203565 175.74629 -82.009204 -109.69816 -327.06399 0 72200 -327.06414 -327.06414 -3.6553135 -4.9891987 2.7461251 -8.7228669 -327.06414 0 72300 -327.06415 -327.06415 -2.2785256 -4.067295 -1.0260872 -1.7421946 -327.06415 0 72400 -327.06415 -327.06415 0.17266015 0.52517018 0.92766801 -0.93485773 -327.06415 0 72500 -327.06415 -327.06415 -0.065466223 -0.067738278 -0.061330711 -0.06732968 -327.06415 0 72600 -327.06415 -327.06415 0.003879776 0.045950558 -0.0079628581 -0.026348372 -327.06415 0 72700 -327.06415 -327.06415 0.00184961 0.016615844 -0.0011801519 -0.0098868621 -327.06415 0 72733 -327.06415 -327.06415 -0.00067438701 -9.0795176e-05 -0.0079412752 0.0060089094 -327.06415 0 Loop time of 0.876798 on 1 procs for 584 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 = -327.063989536 -327.064149622 -327.064149622 Force two-norm initial, final = 0.283319 1.27885e-05 Force max component initial, final = 0.219046 9.89828e-06 Final line search alpha, max atom move = 1 9.89828e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7079 | 0.7079 | 0.7079 | 0.0 | 80.74 Neigh | 0.055358 | 0.055358 | 0.055358 | 0.0 | 6.31 Comm | 0.030907 | 0.030907 | 0.030907 | 0.0 | 3.53 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 0.13 Other | | 0.08132 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72733 -327.10307 -327.10307 -81.620943 192.15523 -175.12398 -261.89408 -327.10307 0 72800 -327.10357 -327.10357 -5.0917994 -4.5949622 -3.3449889 -7.3354469 -327.10357 0 72900 -327.10358 -327.10358 -0.28073608 -0.5975597 -0.10963061 -0.13501793 -327.10358 0 73000 -327.10358 -327.10358 -0.35195908 -0.75439217 -0.20550013 -0.095984949 -327.10358 0 73100 -327.10358 -327.10358 -0.015369483 -0.027263425 -0.0888501 0.070005075 -327.10358 0 73200 -327.10358 -327.10358 -0.00046230337 0.00027392521 0.00074505059 -0.0024058859 -327.10358 0 73300 -327.10358 -327.10358 -0.00014516218 -0.00022592774 -3.3143972e-05 -0.00017641484 -327.10358 0 73306 -327.10358 -327.10358 -0.00031484651 -0.00066638515 0.00029398741 -0.00057214181 -327.10358 0 Loop time of 0.829307 on 1 procs for 573 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 = -327.103072293 -327.103577788 -327.103577788 Force two-norm initial, final = 0.469987 1.15935e-06 Force max component initial, final = 0.326415 8.30383e-07 Final line search alpha, max atom move = 1 8.30383e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69007 | 0.69007 | 0.69007 | 0.0 | 83.21 Neigh | 0.03269 | 0.03269 | 0.03269 | 0.0 | 3.94 Comm | 0.028448 | 0.028448 | 0.028448 | 0.0 | 3.43 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.14 Other | | 0.07681 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 73306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73306 -327.15358 -327.15358 -65.886803 326.50632 -202.64663 -321.5201 -327.15358 0 73400 -327.15437 -327.15437 -1.1979457 -5.5206411 3.8709522 -1.9441482 -327.15437 0 73500 -327.15438 -327.15438 0.65518828 0.66568481 0.075314756 1.2245653 -327.15438 0 73600 -327.15438 -327.15438 -0.002330931 0.0054318517 -0.026454594 0.014029949 -327.15438 0 73700 -327.15438 -327.15438 -0.0058411963 -0.0054439003 -0.0063475677 -0.0057321208 -327.15438 0 73800 -327.15438 -327.15438 6.6765787e-05 9.3503236e-05 8.6317449e-05 2.0476676e-05 -327.15438 0 73850 -327.15438 -327.15438 -2.009851e-07 -8.8381738e-06 8.000764e-06 2.344545e-07 -327.15438 0 Loop time of 0.796104 on 1 procs for 544 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 = -327.153580028 -327.154376459 -327.154376459 Force two-norm initial, final = 0.635779 1.49339e-08 Force max component initial, final = 0.406911 1.10115e-08 Final line search alpha, max atom move = 1 1.10115e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65604 | 0.65604 | 0.65604 | 0.0 | 82.41 Neigh | 0.038278 | 0.038278 | 0.038278 | 0.0 | 4.81 Comm | 0.027579 | 0.027579 | 0.027579 | 0.0 | 3.46 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.13 Other | | 0.07302 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 73850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73850 -327.20972 -327.20972 -124.84137 375.0054 -337.72587 -411.80365 -327.20972 0 73900 -327.21085 -327.21085 8.9086682 -1.8025026 9.4766292 19.051878 -327.21085 0 74000 -327.21092 -327.21092 1.3764363 -1.6193978 3.0246125 2.7240942 -327.21092 0 74100 -327.21092 -327.21092 -1.980752 -0.91714294 -2.321078 -2.7040349 -327.21092 0 74200 -327.21092 -327.21092 0.37640914 0.030109143 0.81790855 0.28120972 -327.21092 0 74300 -327.21092 -327.21092 0.007305162 -0.030811783 0.058271709 -0.0055444394 -327.21092 0 74400 -327.21092 -327.21092 0.00044201993 0.00082861449 0.00023151941 0.00026592588 -327.21092 0 74500 -327.21092 -327.21092 3.0739881e-05 8.1020989e-05 -1.2017116e-05 2.321577e-05 -327.21092 0 74600 -327.21092 -327.21092 -4.9199057e-10 9.7508537e-09 5.0822103e-08 -6.2048929e-08 -327.21092 0 74630 -327.21092 -327.21092 -2.059303e-07 -4.8214775e-08 -1.8388026e-07 -3.8569587e-07 -327.21092 0 Loop time of 1.15096 on 1 procs for 780 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 = -327.209716249 -327.210924456 -327.210924456 Force two-norm initial, final = 0.823767 5.38288e-10 Force max component initial, final = 0.513176 4.80674e-10 Final line search alpha, max atom move = 1 4.80674e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9397 | 0.9397 | 0.9397 | 0.0 | 81.64 Neigh | 0.065209 | 0.065209 | 0.065209 | 0.0 | 5.67 Comm | 0.040173 | 0.040173 | 0.040173 | 0.0 | 3.49 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.0014861 | 0.0014861 | 0.0014861 | 0.0 | 0.13 Other | | 0.1042 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74630 -327.26487 -327.26487 -121.68064 430.98083 -392.29714 -403.72562 -327.26487 0 74700 -327.26607 -327.26607 -9.0390573 -10.993446 -13.905953 -2.2177727 -327.26607 0 74800 -327.26609 -327.26609 -0.071868861 0.45072509 -0.47844721 -0.18788446 -327.26609 0 74900 -327.2661 -327.2661 -0.11185687 0.10517798 -0.13218537 -0.30856322 -327.2661 0 75000 -327.2661 -327.2661 0.0093461909 0.043551699 -0.014247883 -0.0012652439 -327.2661 0 75100 -327.2661 -327.2661 0.0093626159 -0.019473274 -0.028016307 0.075577429 -327.2661 0 75200 -327.2661 -327.2661 1.9942431e-05 0.00028679294 -0.00020881668 -1.8148967e-05 -327.2661 0 75224 -327.2661 -327.2661 6.463217e-05 0.00019332756 0.00014636758 -0.00014579863 -327.2661 0 Loop time of 0.929844 on 1 procs for 594 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.264873846 -327.266095972 -327.266095972 Force two-norm initial, final = 0.894138 3.69924e-07 Force max component initial, final = 0.537005 2.4078e-07 Final line search alpha, max atom move = 1 2.4078e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71709 | 0.71709 | 0.71709 | 0.0 | 77.12 Neigh | 0.09721 | 0.09721 | 0.09721 | 0.0 | 10.45 Comm | 0.03474 | 0.03474 | 0.03474 | 0.0 | 3.74 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.12 Other | | 0.07948 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 138 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75224 -327.30992 -327.30992 -104.16161 423.93274 -397.65776 -338.75982 -327.30992 0 75300 -327.31081 -327.31081 -3.0743369 -4.7628968 0.63758769 -5.0977016 -327.31081 0 75400 -327.31082 -327.31082 0.76255376 1.1603041 0.15448948 0.97286771 -327.31082 0 75500 -327.31082 -327.31082 -0.20899275 -0.058188276 0.39238024 -0.96117022 -327.31082 0 75600 -327.31082 -327.31082 0.4256461 0.80761213 -0.049560317 0.51888648 -327.31082 0 75700 -327.31082 -327.31082 0.0026283567 0.0026860295 0.0040646158 0.0011344248 -327.31082 0 75800 -327.31082 -327.31082 4.5713275e-06 -1.2888285e-05 -6.3895045e-06 3.2991772e-05 -327.31082 0 75900 -327.31082 -327.31082 1.6374553e-06 4.5248534e-07 3.7680128e-06 6.9186766e-07 -327.31082 0 76000 -327.31082 -327.31082 5.3319836e-09 -1.5337004e-07 2.2277931e-07 -5.3413317e-08 -327.31082 0 76016 -327.31082 -327.31082 2.7983818e-08 1.1963274e-08 4.5625113e-08 2.6363067e-08 -327.31082 0 Loop time of 1.13651 on 1 procs for 792 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 = -327.309921192 -327.310821351 -327.310821351 Force two-norm initial, final = 0.846015 7.37847e-11 Force max component initial, final = 0.528157 5.68515e-11 Final line search alpha, max atom move = 1 5.68515e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95507 | 0.95507 | 0.95507 | 0.0 | 84.03 Neigh | 0.035265 | 0.035265 | 0.035265 | 0.0 | 3.10 Comm | 0.038553 | 0.038553 | 0.038553 | 0.0 | 3.39 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.02 Modify | 0.0015235 | 0.0015235 | 0.0015235 | 0.0 | 0.13 Other | | 0.1059 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 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 : 76016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76016 -327.33561 -327.33561 -56.047334 433.17831 -393.32918 -207.99114 -327.33561 0 76100 -327.33607 -327.33607 0.60828036 -0.97240128 -1.2767114 4.0739537 -327.33607 0 76200 -327.33607 -327.33607 0.58305233 -1.8032049 1.6554346 1.8969272 -327.33607 0 76300 -327.33607 -327.33607 -2.1487713 0.84773752 -4.0504688 -3.2435826 -327.33607 0 76400 -327.33607 -327.33607 -0.38344184 -0.002626218 -0.78291011 -0.3647892 -327.33607 0 76500 -327.33607 -327.33607 -0.086684518 -0.030396967 -0.14206363 -0.087592959 -327.33607 0 76585 -327.33607 -327.33607 0.0053685876 -0.0010244071 0.014591736 0.0025384334 -327.33607 0 Loop time of 0.829223 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.33561049 -327.336073153 -327.336073153 Force two-norm initial, final = 0.776709 1.94452e-05 Force max component initial, final = 0.53962 1.81814e-05 Final line search alpha, max atom move = 1 1.81814e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68766 | 0.68766 | 0.68766 | 0.0 | 82.93 Neigh | 0.035408 | 0.035408 | 0.035408 | 0.0 | 4.27 Comm | 0.028408 | 0.028408 | 0.028408 | 0.0 | 3.43 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.13 Other | | 0.07652 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 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 : 76585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76585 -327.33338 -327.33338 55.308638 505.57794 -409.21435 69.562327 -327.33338 0 76600 -327.33363 -327.33363 34.847821 53.375524 39.047709 12.120232 -327.33363 0 76700 -327.33365 -327.33365 -1.8578277 -0.15992577 0.6203456 -6.033903 -327.33365 0 76800 -327.33366 -327.33366 6.4352031 1.7892899 6.2457895 11.27053 -327.33366 0 76900 -327.33366 -327.33366 0.85618186 0.96321249 0.10844472 1.4968884 -327.33366 0 77000 -327.33366 -327.33366 -0.053229313 -0.095800196 -0.044888414 -0.01899933 -327.33366 0 77100 -327.33366 -327.33366 -0.040252027 -0.034040663 -0.030169841 -0.056545579 -327.33366 0 77200 -327.33366 -327.33366 -0.009952659 -0.013209185 -0.0051137974 -0.011534994 -327.33366 0 77298 -327.33366 -327.33366 -0.00051668019 0.0022162954 -0.0045816322 0.00081529623 -327.33366 0 Loop time of 1.11265 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.333379625 -327.333663969 -327.333663969 Force two-norm initial, final = 0.815353 1.93e-05 Force max component initial, final = 0.629774 5.70922e-06 Final line search alpha, max atom move = 1 5.70922e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86437 | 0.86437 | 0.86437 | 0.0 | 77.69 Neigh | 0.10974 | 0.10974 | 0.10974 | 0.0 | 9.86 Comm | 0.041236 | 0.041236 | 0.041236 | 0.0 | 3.71 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.0014012 | 0.0014012 | 0.0014012 | 0.0 | 0.13 Other | | 0.09568 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 156 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77298 -327.29548 -327.29548 94.483041 340.83078 -393.07468 335.69303 -327.29548 0 77300 -327.29565 -327.29565 24.139956 38.180287 35.361353 -1.121773 -327.29565 0 77400 -327.29622 -327.29622 4.1288538 -4.5738246 12.831075 4.1293112 -327.29622 0 77500 -327.29623 -327.29623 -0.33556422 -1.1650345 0.6870713 -0.52872944 -327.29623 0 77600 -327.29624 -327.29624 1.1502619 0.94986524 0.68715533 1.8137652 -327.29624 0 77700 -327.29624 -327.29624 -0.020036845 -0.050664417 -0.028127747 0.018681629 -327.29624 0 77742 -327.29624 -327.29624 -0.032062721 -0.019526625 -0.022250804 -0.054410733 -327.29624 0 Loop time of 0.692403 on 1 procs for 444 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 = -327.295481126 -327.296235296 -327.296235296 Force two-norm initial, final = 0.778137 8.83491e-05 Force max component initial, final = 0.489644 6.77735e-05 Final line search alpha, max atom move = 1 6.77735e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5429 | 0.5429 | 0.5429 | 0.0 | 78.41 Neigh | 0.055668 | 0.055668 | 0.055668 | 0.0 | 8.04 Comm | 0.024985 | 0.024985 | 0.024985 | 0.0 | 3.61 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.13 Other | | 0.06783 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19570 ave 19570 max 19570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19570 Ave neighs/atom = 168.707 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77742 -327.21768 -327.21768 125.26426 254.00475 -402.29109 524.07913 -327.21768 0 77800 -327.21969 -327.21969 -5.8916408 -2.1379262 -1.0118425 -14.525154 -327.21969 0 77900 -327.21974 -327.21974 -8.7063058 -6.8409682 -7.6651942 -11.612755 -327.21974 0 78000 -327.21974 -327.21974 2.4609203 1.3834155 3.4611538 2.5381915 -327.21974 0 78100 -327.21974 -327.21974 -0.0018886139 -0.021923645 -0.00039633987 0.016654143 -327.21974 0 78200 -327.21974 -327.21974 -0.0058549949 -0.045108548 0.010481874 0.01706169 -327.21974 0 78247 -327.21974 -327.21974 -0.0047848823 -0.0083217497 -0.0033481077 -0.0026847896 -327.21974 0 Loop time of 0.769333 on 1 procs for 505 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 = -327.217684204 -327.219744299 -327.219744299 Force two-norm initial, final = 0.903933 1.27903e-05 Force max component initial, final = 0.652893 1.03669e-05 Final line search alpha, max atom move = 1 1.03669e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60968 | 0.60968 | 0.60968 | 0.0 | 79.25 Neigh | 0.063244 | 0.063244 | 0.063244 | 0.0 | 8.22 Comm | 0.027726 | 0.027726 | 0.027726 | 0.0 | 3.60 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.12 Other | | 0.0676 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19570 ave 19570 max 19570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19570 Ave neighs/atom = 168.707 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78247 -327.10064 -327.10064 225.73742 154.71783 -321.31864 843.81306 -327.10064 0 78300 -327.10505 -327.10505 -65.199477 -15.159104 -160.64688 -19.792449 -327.10505 0 78400 -327.1053 -327.1053 0.84910187 -2.6371325 1.3535747 3.8308634 -327.1053 0 78500 -327.1053 -327.1053 0.17562655 0.3542898 -0.11750593 0.29009578 -327.1053 0 78600 -327.1053 -327.1053 0.27455623 0.18223601 -0.92252368 1.5639564 -327.1053 0 78700 -327.1053 -327.1053 -0.011535835 -0.017594764 -0.077744358 0.060731616 -327.1053 0 78778 -327.1053 -327.1053 -0.0025855498 0.022299193 -0.079192524 0.049136682 -327.1053 0 Loop time of 0.812366 on 1 procs for 531 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 = -327.100639502 -327.105302429 -327.105302429 Force two-norm initial, final = 1.18053 0.000127756 Force max component initial, final = 1.05135 9.87115e-05 Final line search alpha, max atom move = 1 9.87115e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64054 | 0.64054 | 0.64054 | 0.0 | 78.85 Neigh | 0.070169 | 0.070169 | 0.070169 | 0.0 | 8.64 Comm | 0.029606 | 0.029606 | 0.029606 | 0.0 | 3.64 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.13 Other | | 0.07088 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19570 ave 19570 max 19570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19570 Ave neighs/atom = 168.707 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78778 -326.95285 -326.95285 298.52566 76.366236 -266.26302 1085.4738 -326.95285 0 78800 -326.95952 -326.95952 -90.415175 -59.429163 -144.20767 -67.608695 -326.95952 0 78900 -326.96022 -326.96022 1.6368386 1.9700391 1.5087197 1.431757 -326.96022 0 79000 -326.96023 -326.96023 -6.5867302 -12.445024 1.1651649 -8.480331 -326.96023 0 79100 -326.96023 -326.96023 1.5810605 1.7506692 1.1460965 1.8464157 -326.96023 0 79200 -326.96024 -326.96024 0.020933643 -0.2035026 0.13348578 0.13281775 -326.96024 0 79300 -326.96024 -326.96024 -0.010543065 -0.043238501 0.0057100555 0.0058992508 -326.96024 0 79400 -326.96024 -326.96024 0.00011790695 -0.0015021461 0.0020181427 -0.0001622757 -326.96024 0 79500 -326.96024 -326.96024 -0.0031091882 -0.0032503265 -0.0041756644 -0.0019015738 -326.96024 0 79521 -326.96024 -326.96024 -0.00078407836 -0.00075942477 -0.00037422736 -0.001218583 -326.96024 0 Loop time of 1.08098 on 1 procs for 743 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 = -326.952854578 -326.960235185 -326.960235185 Force two-norm initial, final = 1.44841 1.8547e-06 Force max component initial, final = 1.35275 1.51837e-06 Final line search alpha, max atom move = 1 1.51837e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89559 | 0.89559 | 0.89559 | 0.0 | 82.85 Neigh | 0.047971 | 0.047971 | 0.047971 | 0.0 | 4.44 Comm | 0.03708 | 0.03708 | 0.03708 | 0.0 | 3.43 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0014169 | 0.0014169 | 0.0014169 | 0.0 | 0.13 Other | | 0.0987 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4327 ave 4327 max 4327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 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 : 79521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79521 -326.78586 -326.78586 336.33943 26.627015 -243.77691 1226.1682 -326.78586 0 79600 -326.79514 -326.79514 -7.7689499 -11.656857 -9.5118453 -2.1381478 -326.79514 0 79700 -326.79527 -326.79527 3.2991049 1.7672316 8.550726 -0.42064281 -326.79527 0 79800 -326.79527 -326.79527 -0.4828407 1.0810301 -2.0762422 -0.45330998 -326.79527 0 79900 -326.79527 -326.79527 0.050439906 0.12401215 0.015955691 0.011351877 -326.79527 0 79924 -326.79527 -326.79527 -0.0051100924 -0.03366717 0.012829351 0.0055075415 -326.79527 0 Loop time of 0.642714 on 1 procs for 403 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.785862458 -326.795270481 -326.795270481 Force two-norm initial, final = 1.62085 6.31101e-05 Force max component initial, final = 1.52856 4.19881e-05 Final line search alpha, max atom move = 1 4.19881e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4865 | 0.4865 | 0.4865 | 0.0 | 75.69 Neigh | 0.07654 | 0.07654 | 0.07654 | 0.0 | 11.91 Comm | 0.024653 | 0.024653 | 0.024653 | 0.0 | 3.84 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.12 Other | | 0.0541 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79924 -326.60947 -326.60947 307.54752 -193.27454 -197.47356 1313.3907 -326.60947 0 80000 -326.61978 -326.61978 2.906703 4.4295705 11.138408 -6.8478695 -326.61978 0 80100 -326.61988 -326.61988 -4.1839278 -4.1080234 -4.186074 -4.2576859 -326.61988 0 80200 -326.61988 -326.61988 -0.94708579 -1.9479411 -2.595867 1.7025506 -326.61988 0 80300 -326.61988 -326.61988 -0.4465723 -0.1802632 -0.27935832 -0.88009539 -326.61988 0 80400 -326.61988 -326.61988 -0.087900147 -0.070660446 0.021772861 -0.21481286 -326.61988 0 80500 -326.61988 -326.61988 -0.090832568 -0.18932308 -0.0070827898 -0.076091836 -326.61988 0 80600 -326.61988 -326.61988 -0.083245658 -0.22990413 0.021469892 -0.041302737 -326.61988 0 80700 -326.61988 -326.61988 0.024939084 0.015576867 0.028761092 0.030479295 -326.61988 0 80800 -326.61988 -326.61988 0.0027597009 0.0032518335 0.0029694219 0.0020578472 -326.61988 0 80900 -326.61988 -326.61988 0.00085255816 0.0013296992 0.00057639475 0.00065158047 -326.61988 0 80989 -326.61988 -326.61988 0.00010505062 -7.8393744e-05 0.00020915231 0.00018439329 -326.61988 0 Loop time of 1.55964 on 1 procs for 1065 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 = -326.609474014 -326.619884076 -326.619884076 Force two-norm initial, final = 1.73818 3.79371e-07 Force max component initial, final = 1.63788 2.60921e-07 Final line search alpha, max atom move = 1 2.60921e-07 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2821 | 1.2821 | 1.2821 | 0.0 | 82.20 Neigh | 0.079273 | 0.079273 | 0.079273 | 0.0 | 5.08 Comm | 0.054207 | 0.054207 | 0.054207 | 0.0 | 3.48 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.02 Modify | 0.0020692 | 0.0020692 | 0.0020692 | 0.0 | 0.13 Other | | 0.1417 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80989 -326.43191 -326.43191 298.57777 -288.07875 -159.67761 1343.4897 -326.43191 0 81000 -326.44043 -326.44043 11.332378 19.618341 146.69749 -132.3187 -326.44043 0 81100 -326.44244 -326.44244 14.597922 -7.3741012 43.50126 7.6666075 -326.44244 0 81200 -326.44245 -326.44245 6.1979418 6.4411258 7.2628192 4.8898805 -326.44245 0 81300 -326.44245 -326.44245 -0.21893656 0.91822067 0.86761857 -2.4426489 -326.44245 0 81400 -326.44245 -326.44245 0.35407521 0.087584405 0.19694136 0.77769987 -326.44245 0 81500 -326.44245 -326.44245 -0.0089856449 -0.021801666 -0.01154511 0.006389841 -326.44245 0 81600 -326.44245 -326.44245 -0.0019030352 -0.0011063184 -0.0022584325 -0.0023443548 -326.44245 0 81657 -326.44245 -326.44245 -0.00016390989 -0.00014362644 -0.00013995561 -0.00020814762 -326.44245 0 Loop time of 0.990304 on 1 procs for 668 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 = -326.431910108 -326.442451719 -326.442451719 Force two-norm initial, final = 1.78927 3.62583e-07 Force max component initial, final = 1.676 2.59611e-07 Final line search alpha, max atom move = 1 2.59611e-07 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80544 | 0.80544 | 0.80544 | 0.0 | 81.33 Neigh | 0.058993 | 0.058993 | 0.058993 | 0.0 | 5.96 Comm | 0.034962 | 0.034962 | 0.034962 | 0.0 | 3.53 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.0012903 | 0.0012903 | 0.0012903 | 0.0 | 0.13 Other | | 0.08942 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 83 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81657 -326.26249 -326.26249 254.76742 -359.43429 -139.41662 1263.1532 -326.26249 0 81700 -326.27153 -326.27153 4.6119008 -3.5634911 -2.2551716 19.654365 -326.27153 0 81800 -326.27195 -326.27195 -10.062105 -5.2819944 -16.67821 -8.2261118 -326.27195 0 81900 -326.27196 -326.27196 -1.4479325 -2.3327765 -2.7933969 0.78237582 -326.27196 0 82000 -326.27196 -326.27196 -1.3178282 -0.29277925 -1.0598234 -2.6008819 -326.27196 0 82100 -326.27196 -326.27196 0.01240535 -0.036856815 0.0093597949 0.064713069 -326.27196 0 82200 -326.27196 -326.27196 -0.006246932 0.058434033 -0.026919583 -0.050255246 -326.27196 0 82300 -326.27196 -326.27196 -0.028132334 -0.094357352 -0.020960738 0.030921088 -326.27196 0 82400 -326.27196 -326.27196 -0.00088494518 0.00093598039 -0.0002751652 -0.0033156507 -326.27196 0 82500 -326.27196 -326.27196 1.4835395e-06 -5.515916e-05 -4.0827712e-05 0.00010043749 -326.27196 0 82600 -326.27196 -326.27196 5.4246012e-08 5.1357389e-08 5.2468042e-08 5.8912607e-08 -326.27196 0 82645 -326.27196 -326.27196 -2.9753879e-09 1.622296e-08 -7.2881412e-09 -1.7860983e-08 -326.27196 0 Loop time of 1.45345 on 1 procs for 988 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 = -326.262490858 -326.271960587 -326.271960587 Force two-norm initial, final = 1.70898 5.50279e-11 Force max component initial, final = 1.57633 2.22855e-11 Final line search alpha, max atom move = 1 2.22855e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1964 | 1.1964 | 1.1964 | 0.0 | 82.31 Neigh | 0.071968 | 0.071968 | 0.071968 | 0.0 | 4.95 Comm | 0.050191 | 0.050191 | 0.050191 | 0.0 | 3.45 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.02 Modify | 0.0022984 | 0.0022984 | 0.0022984 | 0.0 | 0.16 Other | | 0.1323 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 101 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82645 -326.1073 -326.1073 180.87709 -439.14189 -138.48823 1120.2614 -326.1073 0 82700 -326.11508 -326.11508 -2.5362588 -19.333279 5.5689553 6.1555469 -326.11508 0 82800 -326.11524 -326.11524 -2.9489805 -0.090356001 -0.019071511 -8.7375141 -326.11524 0 82900 -326.11525 -326.11525 -0.79356987 -2.3447597 -0.22214417 0.18619424 -326.11525 0 83000 -326.11525 -326.11525 0.021306994 0.0020206294 0.041033168 0.020867185 -326.11525 0 83100 -326.11525 -326.11525 0.00029789561 0.00093641536 -0.0007414916 0.00069876306 -326.11525 0 83200 -326.11525 -326.11525 2.3780446e-06 2.4713586e-06 4.6950713e-06 -3.2296042e-08 -326.11525 0 83218 -326.11525 -326.11525 -7.3027481e-07 2.0258358e-06 -3.361727e-06 -8.5493323e-07 -326.11525 0 Loop time of 0.863978 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.107301126 -326.11525147 -326.11525147 Force two-norm initial, final = 1.5669 5.07859e-09 Force max component initial, final = 1.39851 4.19768e-09 Final line search alpha, max atom move = 1 4.19768e-09 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69477 | 0.69477 | 0.69477 | 0.0 | 80.42 Neigh | 0.05987 | 0.05987 | 0.05987 | 0.0 | 6.93 Comm | 0.030894 | 0.030894 | 0.030894 | 0.0 | 3.58 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.13 Other | | 0.07718 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83218 -325.96973 -325.96973 218.11292 -326.63678 -81.989691 1062.9652 -325.96973 0 83300 -325.97612 -325.97612 4.3948137 4.4680021 3.7567098 4.9597291 -325.97612 0 83400 -325.97619 -325.97619 0.88849518 1.3083243 2.3235338 -0.96637253 -325.97619 0 83500 -325.97619 -325.97619 0.66039671 0.23535768 0.41093445 1.334898 -325.97619 0 83600 -325.97619 -325.97619 -0.24843953 -0.38288472 -0.36466445 0.0022305809 -325.97619 0 83700 -325.97619 -325.97619 -0.0016457043 -0.0069848489 0.0057740271 -0.0037262911 -325.97619 0 83726 -325.97619 -325.97619 -0.00028830733 -0.001394046 0.0017294924 -0.0012003684 -325.97619 0 Loop time of 0.765487 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.969734621 -325.976193968 -325.976193968 Force two-norm initial, final = 1.4419 4.3045e-06 Force max component initial, final = 1.32737 2.16019e-06 Final line search alpha, max atom move = 1 2.16019e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61402 | 0.61402 | 0.61402 | 0.0 | 80.21 Neigh | 0.055362 | 0.055362 | 0.055362 | 0.0 | 7.23 Comm | 0.027365 | 0.027365 | 0.027365 | 0.0 | 3.57 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.13 Other | | 0.06763 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 78 Dangerous builds = 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 : 83726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83726 -325.85262 -325.85262 182.06976 -295.28394 -67.966628 909.45985 -325.85262 0 83800 -325.85731 -325.85731 17.892675 8.5528318 -65.682554 110.80775 -325.85731 0 83900 -325.85737 -325.85737 5.9904313 10.67234 7.6311632 -0.33220947 -325.85737 0 84000 -325.85737 -325.85737 0.14166901 -0.33509007 0.79237632 -0.032279225 -325.85737 0 84100 -325.85737 -325.85737 0.44625099 1.1339402 0.44921109 -0.24439837 -325.85737 0 84200 -325.85737 -325.85737 0.0080871187 0.0097058494 -0.0057420173 0.020297524 -325.85737 0 84300 -325.85737 -325.85737 5.1185123e-05 0.00016192155 8.0848095e-06 -1.6450988e-05 -325.85737 0 84400 -325.85737 -325.85737 6.1122202e-06 -3.1631453e-07 1.0712092e-05 7.940883e-06 -325.85737 0 84434 -325.85737 -325.85737 2.0595014e-07 -9.9979186e-08 -9.9838854e-08 8.1766847e-07 -325.85737 0 Loop time of 1.03653 on 1 procs for 708 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.852622082 -325.857374406 -325.857374406 Force two-norm initial, final = 1.23962 1.15667e-09 Force max component initial, final = 1.13601 1.02126e-09 Final line search alpha, max atom move = 1 1.02126e-09 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85388 | 0.85388 | 0.85388 | 0.0 | 82.38 Neigh | 0.050967 | 0.050967 | 0.050967 | 0.0 | 4.92 Comm | 0.035915 | 0.035915 | 0.035915 | 0.0 | 3.46 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.0013633 | 0.0013633 | 0.0013633 | 0.0 | 0.13 Other | | 0.09419 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84434 -325.75741 -325.75741 142.19845 -254.99136 -55.039222 736.62593 -325.75741 0 84500 -325.76046 -325.76046 2.455222 10.374459 2.1830936 -5.1918866 -325.76046 0 84600 -325.76053 -325.76053 -0.56062776 -2.7035343 3.2943397 -2.2726887 -325.76053 0 84700 -325.76053 -325.76053 0.073608259 0.4583877 -0.25339378 0.015830856 -325.76053 0 84800 -325.76053 -325.76053 6.5768195e-05 0.0003603457 -1.7033291e-05 -0.00014600783 -325.76053 0 84900 -325.76053 -325.76053 1.1130173e-05 4.7755791e-06 4.1780634e-06 2.4436876e-05 -325.76053 0 84925 -325.76053 -325.76053 2.0501008e-07 7.7386046e-08 3.6821944e-07 1.6942475e-07 -325.76053 0 Loop time of 0.736333 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.757409028 -325.760530665 -325.760530665 Force two-norm initial, final = 1.01051 1.06768e-09 Force max component initial, final = 0.920359 4.60137e-10 Final line search alpha, max atom move = 1 4.60137e-10 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59424 | 0.59424 | 0.59424 | 0.0 | 80.70 Neigh | 0.049487 | 0.049487 | 0.049487 | 0.0 | 6.72 Comm | 0.025997 | 0.025997 | 0.025997 | 0.0 | 3.53 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.13 Other | | 0.06553 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 70 Dangerous builds = 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 : 84925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84925 -325.68504 -325.68504 133.69445 -176.13211 -26.244443 603.45991 -325.68504 0 85000 -325.68698 -325.68698 4.8124507 2.1752042 3.43377 8.8283778 -325.68698 0 85100 -325.68701 -325.68701 0.51287595 0.66451956 0.6272703 0.24683799 -325.68701 0 85200 -325.68701 -325.68701 0.081641465 0.099233393 0.034438762 0.11125224 -325.68701 0 85300 -325.68701 -325.68701 0.010264754 0.0074038144 0.0087116832 0.014678765 -325.68701 0 85400 -325.68701 -325.68701 4.102821e-05 2.9330816e-05 0.00020110591 -0.00010735209 -325.68701 0 85500 -325.68701 -325.68701 8.7056799e-06 5.4052178e-05 8.0681736e-06 -3.6003312e-05 -325.68701 0 85600 -325.68701 -325.68701 2.6726624e-08 -3.7356795e-07 2.0401941e-07 2.4972841e-07 -325.68701 0 85700 -325.68701 -325.68701 7.1848035e-09 1.2654846e-08 7.5589877e-09 1.3405766e-09 -325.68701 0 85800 -325.68701 -325.68701 -1.3484838e-09 -2.4453298e-09 -2.0658717e-10 -1.3935342e-09 -325.68701 0 85805 -325.68701 -325.68701 1.5547695e-09 -1.2867729e-09 -1.4690351e-09 7.4201164e-09 -325.68701 0 Loop time of 1.28904 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.685035155 -325.687009528 -325.687009528 Force two-norm initial, final = 0.811931 9.75812e-12 Force max component initial, final = 0.754134 9.27243e-12 Final line search alpha, max atom move = 1 9.27243e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0602 | 1.0602 | 1.0602 | 0.0 | 82.25 Neigh | 0.064697 | 0.064697 | 0.064697 | 0.0 | 5.02 Comm | 0.04478 | 0.04478 | 0.04478 | 0.0 | 3.47 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.0016658 | 0.0016658 | 0.0016658 | 0.0 | 0.13 Other | | 0.1175 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 92 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 : 85805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85805 -325.63592 -325.63592 91.045764 -120.89439 -17.504805 411.53648 -325.63592 0 85900 -325.63684 -325.63684 -2.503611 0.78332021 -4.3961563 -3.8979967 -325.63684 0 86000 -325.63685 -325.63685 -0.13373202 2.8025271 -1.342138 -1.8615851 -325.63685 0 86100 -325.63685 -325.63685 -0.14631372 -0.6514409 0.19533333 0.017166416 -325.63685 0 86200 -325.63685 -325.63685 0.0056280215 -0.024772102 0.013874511 0.027781656 -325.63685 0 86300 -325.63685 -325.63685 0.0015036249 -0.0043606955 -0.0014379253 0.010309496 -325.63685 0 86400 -325.63685 -325.63685 5.1036368e-05 0.00021415714 -8.9517548e-05 2.8469508e-05 -325.63685 0 86500 -325.63685 -325.63685 7.0323381e-07 -8.8016842e-07 1.8786236e-06 1.1112462e-06 -325.63685 0 86505 -325.63685 -325.63685 -1.6964624e-07 4.3782632e-07 2.6174384e-08 -9.7293942e-07 -325.63685 0 Loop time of 1.0225 on 1 procs for 700 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 = -325.635917798 -325.636845976 -325.636845976 Force two-norm initial, final = 0.554044 2.19236e-09 Force max component initial, final = 0.514387 1.21606e-09 Final line search alpha, max atom move = 1 1.21606e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.846 | 0.846 | 0.846 | 0.0 | 82.74 Neigh | 0.046481 | 0.046481 | 0.046481 | 0.0 | 4.55 Comm | 0.03522 | 0.03522 | 0.03522 | 0.0 | 3.44 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.0013399 | 0.0013399 | 0.0013399 | 0.0 | 0.13 Other | | 0.09326 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86505 -325.61012 -325.61012 47.839284 -62.662458 -10.231385 216.41169 -325.61012 0 86600 -325.61039 -325.61039 0.60912725 0.74075112 0.4279028 0.65872782 -325.61039 0 86700 -325.61039 -325.61039 0.056630657 -0.68538598 1.6880753 -0.83279736 -325.61039 0 86800 -325.61039 -325.61039 0.035968392 0.018155279 0.051232969 0.038516929 -325.61039 0 86900 -325.61039 -325.61039 0.0079385098 0.044653552 0.058691885 -0.079529908 -325.61039 0 86902 -325.61039 -325.61039 0.0028409715 0.0015426379 0.0034852027 0.0034950738 -325.61039 0 Loop time of 0.578485 on 1 procs for 397 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 = -325.610118206 -325.610387716 -325.610387716 Force two-norm initial, final = 0.291487 1.45731e-05 Force max component initial, final = 0.270532 4.36907e-06 Final line search alpha, max atom move = 1 4.36907e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47784 | 0.47784 | 0.47784 | 0.0 | 82.60 Neigh | 0.026905 | 0.026905 | 0.026905 | 0.0 | 4.65 Comm | 0.019855 | 0.019855 | 0.019855 | 0.0 | 3.43 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.13 Other | | 0.05302 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86902 -325.60776 -325.60776 4.7079707 -3.4340381 -3.7327755 21.290726 -325.60776 0 87000 -325.60778 -325.60778 -0.30170485 -0.11912973 -0.66590824 -0.1200766 -325.60778 0 87100 -325.60778 -325.60778 -0.27288266 -0.082990852 -0.2015334 -0.53412373 -325.60778 0 87200 -325.60778 -325.60778 -0.43173055 -0.12986484 -0.6169618 -0.54836501 -325.60778 0 87300 -325.60778 -325.60778 -0.0010081518 -0.0072798991 -0.014381674 0.018637118 -325.60778 0 87400 -325.60778 -325.60778 0.0035250909 -0.01602319 0.006394794 0.020203669 -325.60778 0 87500 -325.60778 -325.60778 0.0075447539 0.017852915 0.0035402262 0.001241121 -325.60778 0 87600 -325.60778 -325.60778 0.0010422771 0.0082024223 -0.00082544224 -0.0042501488 -325.60778 0 87700 -325.60778 -325.60778 1.0890081e-06 9.3629601e-07 8.7999332e-07 1.4507348e-06 -325.60778 0 87800 -325.60778 -325.60778 1.9388189e-09 -5.8457462e-10 2.7913667e-09 3.6096645e-09 -325.60778 0 87802 -325.60778 -325.60778 1.3554608e-10 1.4767614e-09 -3.1699912e-10 -7.5312406e-10 -325.60778 0 Loop time of 1.25495 on 1 procs for 900 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.60776478 -325.607783357 -325.607783357 Force two-norm initial, final = 0.033539 2.79866e-12 Force max component initial, final = 0.026617 1.84621e-12 Final line search alpha, max atom move = 1 1.84621e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0865 | 1.0865 | 1.0865 | 0.0 | 86.58 Neigh | 0.005651 | 0.005651 | 0.005651 | 0.0 | 0.45 Comm | 0.040504 | 0.040504 | 0.040504 | 0.0 | 3.23 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.02 Modify | 0.0017221 | 0.0017221 | 0.0017221 | 0.0 | 0.14 Other | | 0.1203 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 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 : 87802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87802 -325.62886 -325.62886 -37.846234 55.04382 2.6073175 -171.18984 -325.62886 0 87900 -325.62904 -325.62904 -1.5958817 -4.1424987 -0.032197185 -0.61294927 -325.62904 0 88000 -325.62904 -325.62904 0.097144673 0.83261081 -3.0594321 2.5182553 -325.62904 0 88100 -325.62904 -325.62904 -1.068967 -0.3938053 -1.1512204 -1.6618752 -325.62904 0 88200 -325.62904 -325.62904 0.2141998 0.31644607 0.1218189 0.20433444 -325.62904 0 88272 -325.62904 -325.62904 0.0028592962 0.003690807 0.0025740237 0.0023130579 -325.62904 0 Loop time of 0.679547 on 1 procs for 470 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.628861193 -325.629038997 -325.629038997 Force two-norm initial, final = 0.232527 8.68115e-06 Force max component initial, final = 0.214017 4.61379e-06 Final line search alpha, max atom move = 1 4.61379e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56716 | 0.56716 | 0.56716 | 0.0 | 83.46 Neigh | 0.025344 | 0.025344 | 0.025344 | 0.0 | 3.73 Comm | 0.023234 | 0.023234 | 0.023234 | 0.0 | 3.42 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.13 Other | | 0.06279 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88272 -325.67329 -325.67329 -79.338069 111.14003 9.4088996 -358.56313 -325.67329 0 88300 -325.67396 -325.67396 48.258696 69.478418 18.962696 56.334975 -325.67396 0 88400 -325.67402 -325.67402 0.80865796 3.7427551 1.0876932 -2.4044745 -325.67402 0 88500 -325.67402 -325.67402 0.035150206 0.1215755 -0.035668405 0.019543527 -325.67402 0 88600 -325.67402 -325.67402 -0.065011125 -0.40092201 0.20155607 0.0043325605 -325.67402 0 88700 -325.67402 -325.67402 0.0002675424 -0.00032396754 -0.0001456501 0.0012722448 -325.67402 0 88800 -325.67402 -325.67402 5.1549353e-05 1.8033877e-05 8.5268209e-05 5.1345973e-05 -325.67402 0 88900 -325.67402 -325.67402 -1.3434344e-06 -6.8420659e-08 -2.1787808e-06 -1.7831018e-06 -325.67402 0 88956 -325.67402 -325.67402 7.7038178e-09 -3.7131926e-08 4.8664987e-08 1.1578393e-08 -325.67402 0 Loop time of 0.980465 on 1 procs for 684 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 = -325.673288615 -325.674023332 -325.674023332 Force two-norm initial, final = 0.484531 9.82289e-11 Force max component initial, final = 0.448242 6.0831e-11 Final line search alpha, max atom move = 1 6.0831e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82348 | 0.82348 | 0.82348 | 0.0 | 83.99 Neigh | 0.030989 | 0.030989 | 0.030989 | 0.0 | 3.16 Comm | 0.03315 | 0.03315 | 0.03315 | 0.0 | 3.38 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.0013325 | 0.0013325 | 0.0013325 | 0.0 | 0.14 Other | | 0.0913 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 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 : 88956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88956 -325.7411 -325.7411 -86.239012 205.62398 22.23958 -486.5806 -325.7411 0 89000 -325.74249 -325.74249 -33.012938 -72.907353 -14.070055 -12.061406 -325.74249 0 89100 -325.74259 -325.74259 0.37053711 1.6908543 -4.4765981 3.8973551 -325.74259 0 89200 -325.74259 -325.74259 -0.82058859 -2.3097052 0.0882527 -0.2403133 -325.74259 0 89300 -325.74259 -325.74259 -0.23585556 0.42672963 -1.1861723 0.051876038 -325.74259 0 89400 -325.74259 -325.74259 0.53719805 0.88249855 0.14100304 0.58809256 -325.74259 0 89500 -325.74259 -325.74259 0.039904435 0.11600505 -0.092950991 0.096659242 -325.74259 0 89600 -325.74259 -325.74259 0.0068292928 0.021980732 -0.00031171559 -0.0011811375 -325.74259 0 89700 -325.74259 -325.74259 0.00011059192 0.00010974598 0.00012268657 9.9343224e-05 -325.74259 0 89800 -325.74259 -325.74259 1.0702703e-07 1.1289041e-06 -9.2534133e-07 1.1751827e-07 -325.74259 0 89900 -325.74259 -325.74259 8.5639253e-09 6.5112649e-09 6.3965481e-09 1.2783963e-08 -325.74259 0 89917 -325.74259 -325.74259 -3.9750027e-10 -1.6202249e-08 5.1302214e-10 1.4496726e-08 -325.74259 0 Loop time of 1.40595 on 1 procs for 961 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 = -325.741102521 -325.742592729 -325.742592729 Force two-norm initial, final = 0.683632 2.72811e-11 Force max component initial, final = 0.608206 2.02473e-11 Final line search alpha, max atom move = 1 2.02473e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1594 | 1.1594 | 1.1594 | 0.0 | 82.47 Neigh | 0.067813 | 0.067813 | 0.067813 | 0.0 | 4.82 Comm | 0.048396 | 0.048396 | 0.048396 | 0.0 | 3.44 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.02 Modify | 0.0018411 | 0.0018411 | 0.0018411 | 0.0 | 0.13 Other | | 0.1282 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89917 -325.83246 -325.83246 -93.105625 293.09093 34.952649 -607.36045 -325.83246 0 90000 -325.83498 -325.83498 6.7532115 8.6311219 8.7915542 2.8369583 -325.83498 0 90100 -325.83504 -325.83504 0.34021478 -1.9348166 1.7221742 1.2332867 -325.83504 0 90200 -325.83504 -325.83504 0.21625827 -0.24058767 0.1750039 0.71435857 -325.83504 0 90300 -325.83504 -325.83504 0.15898723 0.089567236 0.27962317 0.1077713 -325.83504 0 90400 -325.83504 -325.83504 -0.0012808651 -0.0058868059 0.00014635611 0.0018978546 -325.83504 0 90467 -325.83504 -325.83504 1.2137981e-06 5.4565642e-05 0.0019464275 -0.0019973517 -325.83504 0 Loop time of 0.830214 on 1 procs for 550 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.832455294 -325.835035962 -325.835035962 Force two-norm initial, final = 0.874155 4.37029e-06 Force max component initial, final = 0.75907 2.49643e-06 Final line search alpha, max atom move = 1 2.49643e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65998 | 0.65998 | 0.65998 | 0.0 | 79.50 Neigh | 0.065841 | 0.065841 | 0.065841 | 0.0 | 7.93 Comm | 0.029912 | 0.029912 | 0.029912 | 0.0 | 3.60 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.13 Other | | 0.07329 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90467 -325.94666 -325.94666 -131.4396 326.97488 46.411937 -767.70563 -325.94666 0 90500 -325.95038 -325.95038 -58.382762 -71.078607 -128.4433 24.373622 -325.95038 0 90600 -325.95062 -325.95062 -2.1284299 -4.6348292 0.090854351 -1.841315 -325.95062 0 90700 -325.95063 -325.95063 -5.6788513 -4.7114767 -4.9536597 -7.3714175 -325.95063 0 90800 -325.95063 -325.95063 0.96147906 -1.2595034 4.8964909 -0.75255032 -325.95063 0 90900 -325.95064 -325.95064 0.3771996 0.53551341 0.57382386 0.022261534 -325.95064 0 91000 -325.95064 -325.95064 -0.056927618 -0.15560218 -0.23150367 0.216323 -325.95064 0 91100 -325.95064 -325.95064 -0.031816568 -0.016752785 -0.011933356 -0.066763562 -325.95064 0 91200 -325.95064 -325.95064 -0.00062720006 -0.0045584404 -0.0050962067 0.0077730469 -325.95064 0 91262 -325.95064 -325.95064 -0.001380482 -0.0054904856 0.0035930155 -0.002243976 -325.95064 0 Loop time of 1.18953 on 1 procs for 795 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 = -325.946660908 -325.950635154 -325.950635154 Force two-norm initial, final = 1.08158 8.7007e-06 Force max component initial, final = 0.959279 6.8579e-06 Final line search alpha, max atom move = 1 6.8579e-06 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95231 | 0.95231 | 0.95231 | 0.0 | 80.06 Neigh | 0.086614 | 0.086614 | 0.086614 | 0.0 | 7.28 Comm | 0.042915 | 0.042915 | 0.042915 | 0.0 | 3.61 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.02 Modify | 0.0015121 | 0.0015121 | 0.0015121 | 0.0 | 0.13 Other | | 0.1059 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 124 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91262 -326.0809 -326.0809 -230.66973 262.02209 52.822886 -1006.8542 -326.0809 0 91300 -326.08661 -326.08661 -40.016889 42.737177 -36.369893 -126.41795 -326.08661 0 91400 -326.08697 -326.08697 -0.61121291 -1.2266756 6.3582707 -6.9652338 -326.08697 0 91500 -326.08698 -326.08698 0.29456563 0.85655025 -1.414585 1.4417316 -326.08698 0 91600 -326.08698 -326.08698 -1.4383266 -1.6604991 -2.0433101 -0.61117054 -326.08698 0 91700 -326.08698 -326.08698 -0.0024849971 -0.042073968 -0.016587385 0.051206362 -326.08698 0 91800 -326.08698 -326.08698 0.00066980384 -0.00048562789 -0.0066483898 0.0091434292 -326.08698 0 91806 -326.08698 -326.08698 0.0033792008 -0.0040225927 -0.031902529 0.046062724 -326.08698 0 Loop time of 0.842033 on 1 procs for 544 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.080901362 -326.086979353 -326.086979353 Force two-norm initial, final = 1.34425 7.16426e-05 Force max component initial, final = 1.25784 5.75503e-05 Final line search alpha, max atom move = 1 5.75503e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65523 | 0.65523 | 0.65523 | 0.0 | 77.82 Neigh | 0.081322 | 0.081322 | 0.081322 | 0.0 | 9.66 Comm | 0.031361 | 0.031361 | 0.031361 | 0.0 | 3.72 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.13 Other | | 0.07287 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 116 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91806 -326.23325 -326.23325 -222.48079 341.99461 90.994123 -1100.4311 -326.23325 0 91900 -326.24071 -326.24071 -4.7177288 -37.78688 25.685934 -2.0522405 -326.24071 0 92000 -326.24074 -326.24074 0.36999143 0.4677361 0.099391928 0.54284624 -326.24074 0 92100 -326.24074 -326.24074 -0.47460683 -0.65962563 -0.21249079 -0.55170408 -326.24074 0 92200 -326.24074 -326.24074 -0.0042162247 7.8360131e-05 0.088391289 -0.10111832 -326.24074 0 92300 -326.24074 -326.24074 -0.061417263 0.15051505 0.061618017 -0.39638485 -326.24074 0 92400 -326.24074 -326.24074 0.041495841 0.046383271 0.032405378 0.045698872 -326.24074 0 92500 -326.24074 -326.24074 0.00059816346 0.001714046 -0.0063482757 0.0064287201 -326.24074 0 92583 -326.24074 -326.24074 2.8576805e-05 7.2353082e-05 7.9838841e-05 -6.6461508e-05 -326.24074 0 Loop time of 1.14568 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.233253275 -326.240740549 -326.240740549 Force two-norm initial, final = 1.49087 2.98871e-07 Force max component initial, final = 1.37429 9.96827e-08 Final line search alpha, max atom move = 1 9.96827e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93859 | 0.93859 | 0.93859 | 0.0 | 81.92 Neigh | 0.061915 | 0.061915 | 0.061915 | 0.0 | 5.40 Comm | 0.039668 | 0.039668 | 0.039668 | 0.0 | 3.46 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.0014675 | 0.0014675 | 0.0014675 | 0.0 | 0.13 Other | | 0.1038 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92583 -326.39971 -326.39971 -258.82554 300.94541 104.1009 -1181.5229 -326.39971 0 92600 -326.40735 -326.40735 32.724184 47.207945 33.587417 17.377189 -326.40735 0 92700 -326.40856 -326.40856 12.542036 13.828504 3.4097908 20.387813 -326.40856 0 92800 -326.4086 -326.4086 0.54583862 -0.39389612 0.037498371 1.9939136 -326.4086 0 92900 -326.4086 -326.4086 0.2137628 0.14340832 0.11248659 0.38539347 -326.4086 0 93000 -326.4086 -326.4086 0.19825026 1.602073 -0.68040644 -0.32691576 -326.4086 0 93100 -326.4086 -326.4086 0.045079502 0.059756928 0.022986559 0.05249502 -326.4086 0 93185 -326.4086 -326.4086 -0.00021364361 0.00041726801 -0.00049263442 -0.0005655644 -326.4086 0 Loop time of 0.906683 on 1 procs for 602 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.399713974 -326.408600105 -326.408600105 Force two-norm initial, final = 1.58048 3.39894e-06 Force max component initial, final = 1.47509 7.06205e-07 Final line search alpha, max atom move = 1 7.06205e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7199 | 0.7199 | 0.7199 | 0.0 | 79.40 Neigh | 0.072411 | 0.072411 | 0.072411 | 0.0 | 7.99 Comm | 0.032842 | 0.032842 | 0.032842 | 0.0 | 3.62 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 0.13 Other | | 0.08021 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93185 -326.57493 -326.57493 -268.23995 273.35127 135.30664 -1213.3778 -326.57493 0 93200 -326.58291 -326.58291 -32.618605 -20.001252 -393.974 316.11944 -326.58291 0 93300 -326.58452 -326.58452 9.6322707 -4.24651 14.939049 18.204274 -326.58452 0 93400 -326.5846 -326.5846 -3.0194453 -5.0485361 0.45759226 -4.467392 -326.5846 0 93500 -326.58461 -326.58461 1.7850947 1.7616095 1.0299596 2.5637152 -326.58461 0 93600 -326.58461 -326.58461 -0.021001876 -0.030508195 -0.026502764 -0.00599467 -326.58461 0 93700 -326.58461 -326.58461 -0.0028439887 -0.0098078757 -0.0011822829 0.0024581926 -326.58461 0 93800 -326.58461 -326.58461 -4.3878446e-06 1.8489266e-05 -2.6179011e-05 -5.473789e-06 -326.58461 0 93803 -326.58461 -326.58461 2.2383243e-06 2.0546282e-06 1.0515917e-05 -5.8555727e-06 -326.58461 0 Loop time of 0.954508 on 1 procs for 618 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 = -326.574933728 -326.584608022 -326.584608022 Force two-norm initial, final = 1.61738 2.03571e-08 Force max component initial, final = 1.51432 1.31199e-08 Final line search alpha, max atom move = 1 1.31199e-08 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7401 | 0.7401 | 0.7401 | 0.0 | 77.54 Neigh | 0.094678 | 0.094678 | 0.094678 | 0.0 | 9.92 Comm | 0.035633 | 0.035633 | 0.035633 | 0.0 | 3.73 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0012679 | 0.0012679 | 0.0012679 | 0.0 | 0.13 Other | | 0.08261 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 136 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93803 -326.75171 -326.75171 -350.87444 92.838768 157.9647 -1303.4268 -326.75171 0 93900 -326.76213 -326.76213 9.9490766 33.913067 -25.448922 21.383085 -326.76213 0 94000 -326.7624 -326.7624 0.46597588 0.42366899 0.59117699 0.38308166 -326.7624 0 94100 -326.7624 -326.7624 1.6622248 3.4695921 2.9008007 -1.3837185 -326.7624 0 94200 -326.7624 -326.7624 1.3527125 1.7635823 0.45839863 1.8361567 -326.7624 0 94300 -326.7624 -326.7624 0.25669926 0.48417424 -0.13142174 0.41734527 -326.7624 0 94400 -326.76241 -326.76241 0.051369164 0.19330574 -0.052618432 0.013420184 -326.76241 0 94500 -326.76241 -326.76241 0.003462639 0.018415252 -0.0026176955 -0.0054096393 -326.76241 0 94600 -326.76241 -326.76241 5.8595768e-05 0.00019250122 -8.8388889e-05 7.1674975e-05 -326.76241 0 94696 -326.76241 -326.76241 5.4950719e-08 -1.6987306e-07 3.0629644e-07 2.8428779e-08 -326.76241 0 Loop time of 1.36988 on 1 procs for 893 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.751711738 -326.762405008 -326.762405008 Force two-norm initial, final = 1.69816 2.09804e-09 Force max component initial, final = 1.62613 4.19615e-10 Final line search alpha, max atom move = 1 4.19615e-10 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0676 | 1.0676 | 1.0676 | 0.0 | 77.93 Neigh | 0.1306 | 0.1306 | 0.1306 | 0.0 | 9.53 Comm | 0.050874 | 0.050874 | 0.050874 | 0.0 | 3.71 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0017073 | 0.0017073 | 0.0017073 | 0.0 | 0.12 Other | | 0.1189 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4327 ave 4327 max 4327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 188 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94696 -326.92475 -326.92475 -374.43863 -71.132553 200.90062 -1253.084 -326.92475 0 94700 -326.93089 -326.93089 48.659651 586.92009 32.597064 -473.5382 -326.93089 0 94800 -326.93477 -326.93477 24.883735 -31.293351 47.342925 58.601631 -326.93477 0 94900 -326.93485 -326.93485 -2.068758 2.2230985 -5.7603645 -2.6690081 -326.93485 0 95000 -326.93485 -326.93485 0.35471333 1.0745616 0.4175028 -0.42792446 -326.93485 0 95100 -326.93486 -326.93486 0.97110039 1.9094634 -0.91421461 1.9180524 -326.93486 0 95200 -326.93486 -326.93486 0.021185905 -0.0039519516 0.046185032 0.021324635 -326.93486 0 95266 -326.93486 -326.93486 0.0034358691 -0.008141781 -0.0054066851 0.023856073 -326.93486 0 Loop time of 0.875037 on 1 procs for 570 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.924751708 -326.934855326 -326.934855326 Force two-norm initial, final = 1.63944 4.469e-05 Force max component initial, final = 1.56266 2.97535e-05 Final line search alpha, max atom move = 1 2.97535e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68259 | 0.68259 | 0.68259 | 0.0 | 78.01 Neigh | 0.082142 | 0.082142 | 0.082142 | 0.0 | 9.39 Comm | 0.032654 | 0.032654 | 0.032654 | 0.0 | 3.73 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.13 Other | | 0.07637 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 118 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95266 -327.08422 -327.08422 -266.77523 -43.170504 265.14402 -1022.2992 -327.08422 0 95300 -327.09094 -327.09094 -111.41447 -191.36506 -27.231123 -115.64722 -327.09094 0 95400 -327.09152 -327.09152 -0.77590398 7.438221 -4.1037746 -5.6621584 -327.09152 0 95500 -327.09155 -327.09155 -0.65259748 7.9738432 -8.2250839 -1.7065517 -327.09155 0 95600 -327.09155 -327.09155 0.078545854 0.1071986 0.42121736 -0.29277839 -327.09155 0 95700 -327.09155 -327.09155 0.015568978 0.022220675 0.013481834 0.011004425 -327.09155 0 95751 -327.09155 -327.09155 0.0012278255 -0.0077426862 -0.00014678821 0.011572951 -327.09155 0 Loop time of 0.772303 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.084219567 -327.091547951 -327.091547951 Force two-norm initial, final = 1.36755 1.74609e-05 Force max component initial, final = 1.27428 1.44283e-05 Final line search alpha, max atom move = 1 1.44283e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58032 | 0.58032 | 0.58032 | 0.0 | 75.14 Neigh | 0.096291 | 0.096291 | 0.096291 | 0.0 | 12.47 Comm | 0.029704 | 0.029704 | 0.029704 | 0.0 | 3.85 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.12 Other | | 0.0649 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 138 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95751 -327.21404 -327.21404 -203.04619 -115.00295 324.13667 -818.27229 -327.21404 0 95800 -327.21867 -327.21867 35.824921 78.873987 37.145544 -8.5447669 -327.21867 0 95900 -327.21885 -327.21885 -0.1122852 -5.2130234 -5.7383841 10.614552 -327.21885 0 96000 -327.21887 -327.21887 5.4712008 6.9256446 5.1280986 4.3598591 -327.21887 0 96100 -327.21887 -327.21887 1.121415 4.3719129 0.80218284 -1.8098506 -327.21887 0 96200 -327.21887 -327.21887 0.14146734 0.30393276 0.058532972 0.061936294 -327.21887 0 96300 -327.21887 -327.21887 0.00047070289 0.002897265 0.00012547617 -0.0016106325 -327.21887 0 96372 -327.21887 -327.21887 0.00028362177 0.00022843708 0.00038611396 0.00023631427 -327.21887 0 Loop time of 0.966821 on 1 procs for 621 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 = -327.214044225 -327.218867799 -327.218867799 Force two-norm initial, final = 1.14527 6.54733e-07 Force max component initial, final = 1.01966 4.80939e-07 Final line search alpha, max atom move = 1 4.80939e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74573 | 0.74573 | 0.74573 | 0.0 | 77.13 Neigh | 0.099852 | 0.099852 | 0.099852 | 0.0 | 10.33 Comm | 0.036555 | 0.036555 | 0.036555 | 0.0 | 3.78 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0011885 | 0.0011885 | 0.0011885 | 0.0 | 0.12 Other | | 0.08332 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 143 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96372 -327.30603 -327.30603 -143.3234 -231.92188 377.43609 -575.48442 -327.30603 0 96400 -327.30828 -327.30828 9.3107917 43.631927 -33.404043 17.704492 -327.30828 0 96500 -327.30852 -327.30852 -1.0889084 1.6207208 -1.5147442 -3.3727019 -327.30852 0 96600 -327.30853 -327.30853 -0.26346103 1.1854598 -1.7364296 -0.23941329 -327.30853 0 96700 -327.30853 -327.30853 0.055995724 -0.23158821 0.13058226 0.26899311 -327.30853 0 96800 -327.30853 -327.30853 0.10830879 0.10367922 0.011212974 0.21003418 -327.30853 0 96900 -327.30853 -327.30853 2.9640814e-05 6.2821085e-05 0.00076047267 -0.00073437132 -327.30853 0 97000 -327.30853 -327.30853 -4.2450811e-06 -3.625369e-05 -7.951798e-05 0.00010303643 -327.30853 0 97054 -327.30853 -327.30853 1.7116792e-05 4.6430137e-06 4.2587502e-05 4.119861e-06 -327.30853 0 Loop time of 0.989375 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.306034349 -327.308528136 -327.308528136 Force two-norm initial, final = 0.929257 5.61013e-08 Force max component initial, final = 0.716961 5.30351e-08 Final line search alpha, max atom move = 1 5.30351e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81739 | 0.81739 | 0.81739 | 0.0 | 82.62 Neigh | 0.045111 | 0.045111 | 0.045111 | 0.0 | 4.56 Comm | 0.034108 | 0.034108 | 0.034108 | 0.0 | 3.45 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0012982 | 0.0012982 | 0.0012982 | 0.0 | 0.13 Other | | 0.09126 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 64 Dangerous builds = 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 : 97054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97054 -327.35673 -327.35673 -45.100797 -252.979 420.38002 -302.7034 -327.35673 0 97100 -327.35751 -327.35751 -23.762076 -32.394437 -18.41388 -20.477912 -327.35751 0 97200 -327.35754 -327.35754 0.8317398 0.16404376 -0.13320654 2.4643822 -327.35754 0 97300 -327.35754 -327.35754 0.071360551 0.028024535 0.29546689 -0.10940977 -327.35754 0 97400 -327.35754 -327.35754 -0.19305011 -0.21523848 -0.1632839 -0.20062795 -327.35754 0 97500 -327.35754 -327.35754 0.015613255 0.017319548 -0.06035315 0.089873367 -327.35754 0 97600 -327.35754 -327.35754 -0.016255699 -0.028219443 -0.008670411 -0.011877244 -327.35754 0 97642 -327.35754 -327.35754 -0.00021867762 0.0064496225 0.0065571616 -0.013662817 -327.35754 0 Loop time of 0.854584 on 1 procs for 588 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 = -327.356734598 -327.3575414 -327.3575414 Force two-norm initial, final = 0.727178 2.30094e-05 Force max component initial, final = 0.523648 1.70211e-05 Final line search alpha, max atom move = 1 1.70211e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70382 | 0.70382 | 0.70382 | 0.0 | 82.36 Neigh | 0.040842 | 0.040842 | 0.040842 | 0.0 | 4.78 Comm | 0.029793 | 0.029793 | 0.029793 | 0.0 | 3.49 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.13 Other | | 0.07882 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 58 Dangerous builds = 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 : 97642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97642 -327.36807 -327.36807 -17.601043 -432.59704 445.70747 -65.913556 -327.36807 0 97700 -327.36831 -327.36831 7.3883414 4.9069689 -0.64562609 17.903681 -327.36831 0 97800 -327.36831 -327.36831 1.1469586 0.59999444 1.6932748 1.1476065 -327.36831 0 97900 -327.36831 -327.36831 0.078635271 0.25280931 -0.95270978 0.93580627 -327.36831 0 98000 -327.36831 -327.36831 -0.0019779126 -0.53230372 0.66553752 -0.13916754 -327.36831 0 98100 -327.36831 -327.36831 -0.080161355 -0.092058241 -0.5854989 0.43707308 -327.36831 0 98200 -327.36831 -327.36831 -0.0023877361 -0.32514467 0.03841327 0.27956819 -327.36831 0 98300 -327.36831 -327.36831 0.02149845 0.035690434 -0.041523754 0.070328671 -327.36831 0 98400 -327.36831 -327.36831 -0.00090682547 0.0095466385 0.016066191 -0.028333306 -327.36831 0 98500 -327.36831 -327.36831 -1.606873e-05 -0.00084922653 0.0003446629 0.00045635744 -327.36831 0 98600 -327.36831 -327.36831 -2.3591197e-06 -1.1401579e-06 1.2337494e-05 -1.8274695e-05 -327.36831 0 98631 -327.36831 -327.36831 1.2929431e-07 9.0960391e-08 -4.6293445e-08 3.4321597e-07 -327.36831 0 Loop time of 1.3825 on 1 procs for 989 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 = -327.368068634 -327.368312497 -327.368312497 Force two-norm initial, final = 0.77878 2.02871e-09 Force max component initial, final = 0.555171 4.36137e-10 Final line search alpha, max atom move = 1 4.36137e-10 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1876 | 1.1876 | 1.1876 | 0.0 | 85.90 Neigh | 0.01406 | 0.01406 | 0.01406 | 0.0 | 1.02 Comm | 0.045466 | 0.045466 | 0.045466 | 0.0 | 3.29 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.02 Modify | 0.0019112 | 0.0019112 | 0.0019112 | 0.0 | 0.14 Other | | 0.1331 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 20 Dangerous builds = 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 : 98631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98631 -327.34027 -327.34027 12.092639 -22.49324 -110.2421 169.01326 -327.34027 0 98700 -327.34048 -327.34048 -1.7744737 -4.7367696 3.4337505 -4.0204019 -327.34048 0 98800 -327.34048 -327.34048 -0.5371159 -2.0713916 1.0133263 -0.55328239 -327.34048 0 98900 -327.34048 -327.34048 0.88139712 -0.016768375 1.4586192 1.2023405 -327.34048 0 99000 -327.34048 -327.34048 1.1670917 1.9970989 0.82274364 0.68143268 -327.34048 0 99100 -327.34048 -327.34048 0.00053289133 0.0025832282 -0.00016942601 -0.00081512818 -327.34048 0 99200 -327.34048 -327.34048 8.3152677e-05 0.00022066473 8.6209787e-05 -5.7416487e-05 -327.34048 0 99226 -327.34048 -327.34048 2.87899e-05 -0.00013583789 0.00011558746 0.00010662013 -327.34048 0 Loop time of 0.845421 on 1 procs for 595 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 = -327.340271491 -327.340480612 -327.340480612 Force two-norm initial, final = 0.260511 3.72941e-07 Force max component initial, final = 0.210518 1.69199e-07 Final line search alpha, max atom move = 1 1.69199e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71366 | 0.71366 | 0.71366 | 0.0 | 84.41 Neigh | 0.02258 | 0.02258 | 0.02258 | 0.0 | 2.67 Comm | 0.028497 | 0.028497 | 0.028497 | 0.0 | 3.37 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.14 Other | | 0.07935 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99226 -327.31302 -327.31302 44.305799 -476.3521 427.46387 181.80562 -327.31302 0 99300 -327.31346 -327.31346 -2.1539338 0.0077842058 -6.8185301 0.34894452 -327.31346 0 99400 -327.31346 -327.31346 -0.51034798 -1.1933048 -0.084810827 -0.25292832 -327.31346 0 99500 -327.31346 -327.31346 0.22167846 0.10488626 0.28589003 0.2742591 -327.31346 0 99600 -327.31346 -327.31346 0.0014585343 -0.023733344 0.014362728 0.013746219 -327.31346 0 99700 -327.31346 -327.31346 2.7492618e-05 -0.0038451154 0.0025824328 0.0013451605 -327.31346 0 99800 -327.31346 -327.31346 1.8702355e-06 -0.00011924977 4.7363403e-05 7.7497077e-05 -327.31346 0 99876 -327.31346 -327.31346 4.0128003e-06 8.674604e-06 4.8851255e-06 -1.5213287e-06 -327.31346 0 Loop time of 0.9191 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 = -327.313021056 -327.313458472 -327.313458472 Force two-norm initial, final = 0.831672 1.25963e-08 Force max component initial, final = 0.593339 1.08093e-08 Final line search alpha, max atom move = 1 1.08093e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77999 | 0.77999 | 0.77999 | 0.0 | 84.86 Neigh | 0.021238 | 0.021238 | 0.021238 | 0.0 | 2.31 Comm | 0.030431 | 0.030431 | 0.030431 | 0.0 | 3.31 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.0012231 | 0.0012231 | 0.0012231 | 0.0 | 0.13 Other | | 0.08607 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99876 -327.26323 -327.26323 82.616848 -487.64393 409.89758 325.59689 -327.26323 0 99900 -327.26407 -327.26407 49.620575 -7.7437234 91.481283 65.124165 -327.26407 0 100000 -327.26415 -327.26415 -0.13081104 -0.10808785 -1.3030607 1.0187154 -327.26415 0 100100 -327.26415 -327.26415 -0.035696966 0.022799732 -0.0021734674 -0.12771716 -327.26415 0 100200 -327.26415 -327.26415 -0.064468152 -0.061450652 -0.031880873 -0.10007293 -327.26415 0 100300 -327.26415 -327.26415 0.010365198 0.013808227 0.010459861 0.0068275073 -327.26415 0 100400 -327.26415 -327.26415 0.00082934713 -0.00054791546 0.00095320316 0.0020827537 -327.26415 0 100475 -327.26415 -327.26415 -2.7640762e-05 0.00014495049 3.8292449e-05 -0.00026616522 -327.26415 0 Loop time of 0.869209 on 1 procs for 599 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.263234148 -327.264147356 -327.264147356 Force two-norm initial, final = 0.899234 7.80727e-07 Force max component initial, final = 0.60743 3.31522e-07 Final line search alpha, max atom move = 1 3.31522e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72033 | 0.72033 | 0.72033 | 0.0 | 82.87 Neigh | 0.038096 | 0.038096 | 0.038096 | 0.0 | 4.38 Comm | 0.029788 | 0.029788 | 0.029788 | 0.0 | 3.43 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.0011718 | 0.0011718 | 0.0011718 | 0.0 | 0.13 Other | | 0.07966 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 54 Dangerous builds = 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 : 100475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100475 -327.20155 -327.20155 104.2698 -464.49229 374.09398 403.20771 -327.20155 0 100500 -327.2027 -327.2027 12.833589 9.4401969 5.3483939 23.712175 -327.2027 0 100600 -327.2028 -327.2028 -0.69789324 -0.39427546 -1.9457924 0.24638816 -327.2028 0 100700 -327.2028 -327.2028 0.094637784 0.63016686 0.31006746 -0.65632097 -327.2028 0 100780 -327.2028 -327.2028 -0.00098216738 -0.037496288 0.018706544 0.015843242 -327.2028 0 Loop time of 0.457954 on 1 procs for 305 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.201551624 -327.202796794 -327.202796794 Force two-norm initial, final = 0.908875 6.24787e-05 Force max component initial, final = 0.578639 4.6731e-05 Final line search alpha, max atom move = 1 4.6731e-05 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36858 | 0.36858 | 0.36858 | 0.0 | 80.48 Neigh | 0.031191 | 0.031191 | 0.031191 | 0.0 | 6.81 Comm | 0.016284 | 0.016284 | 0.016284 | 0.0 | 3.56 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.13 Other | | 0.04121 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 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 : 100780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100780 -327.13746 -327.13746 110.21828 -412.71619 324.32804 419.04298 -327.13746 0 100800 -327.13861 -327.13861 -57.47883 -16.028591 -92.364981 -64.042918 -327.13861 0 100900 -327.13873 -327.13873 0.95931125 1.6535453 3.1305608 -1.9061724 -327.13873 0 101000 -327.13873 -327.13873 -0.041246514 -0.011493605 -0.026791605 -0.085454332 -327.13873 0 101100 -327.13873 -327.13873 -0.0082574944 -0.017198655 0.018513912 -0.02608774 -327.13873 0 101111 -327.13873 -327.13873 0.0026076957 -0.0068180163 0.01551394 -0.00087283671 -327.13873 0 Loop time of 0.50321 on 1 procs for 331 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.137462203 -327.138734794 -327.138734794 Force two-norm initial, final = 0.850515 2.12197e-05 Force max component initial, final = 0.522075 1.93268e-05 Final line search alpha, max atom move = 1 1.93268e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40008 | 0.40008 | 0.40008 | 0.0 | 79.51 Neigh | 0.039926 | 0.039926 | 0.039926 | 0.0 | 7.93 Comm | 0.018244 | 0.018244 | 0.018244 | 0.0 | 3.63 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.13 Other | | 0.04418 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101111 -327.07855 -327.07855 103.00852 -339.21074 264.97187 383.26443 -327.07855 0 101200 -327.07956 -327.07956 -4.1581849 -4.882739 -10.314892 2.7230762 -327.07956 0 101300 -327.07958 -327.07958 0.47312445 -1.2716164 -0.36783372 3.0588235 -327.07958 0 101400 -327.07958 -327.07958 -0.80244101 -1.1093596 -0.11613208 -1.1818313 -327.07958 0 101500 -327.07958 -327.07958 -0.18611994 -0.038911305 -0.027500989 -0.49194751 -327.07958 0 101600 -327.07958 -327.07958 -0.10581773 -0.30997992 0.053524372 -0.060997632 -327.07958 0 101700 -327.07958 -327.07958 -0.058543052 0.051280343 -0.10300516 -0.12390433 -327.07958 0 101800 -327.07958 -327.07958 -0.016765261 -0.025575773 -0.031056922 0.006336911 -327.07958 0 101900 -327.07958 -327.07958 -0.0035579928 0.0024913602 -0.020130045 0.0069647068 -327.07958 0 102000 -327.07958 -327.07958 0.00026908524 0.00030659267 0.00043232981 6.8333247e-05 -327.07958 0 102100 -327.07958 -327.07958 -4.648234e-05 -4.7113243e-05 0.00010537975 -0.00019771353 -327.07958 0 102177 -327.07958 -327.07958 7.5092734e-07 3.1773679e-06 -3.0587158e-06 2.1341299e-06 -327.07958 0 Loop time of 1.54718 on 1 procs for 1066 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 = -327.078553128 -327.07958311 -327.07958311 Force two-norm initial, final = 0.731279 8.98413e-09 Force max component initial, final = 0.477553 3.96034e-09 Final line search alpha, max atom move = 1 3.96034e-09 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2901 | 1.2901 | 1.2901 | 0.0 | 83.39 Neigh | 0.058869 | 0.058869 | 0.058869 | 0.0 | 3.80 Comm | 0.052685 | 0.052685 | 0.052685 | 0.0 | 3.41 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.02 Modify | 0.0020401 | 0.0020401 | 0.0020401 | 0.0 | 0.13 Other | | 0.1431 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102177 -327.03113 -327.03113 118.0176 -205.73971 239.94174 319.85076 -327.03113 0 102200 -327.03176 -327.03176 -35.061434 -58.842902 -4.1538161 -42.187583 -327.03176 0 102300 -327.03182 -327.03182 -1.1065791 2.0592307 -1.1532336 -4.2257343 -327.03182 0 102400 -327.03182 -327.03182 2.1234616 3.3674941 3.4680618 -0.46517106 -327.03182 0 102500 -327.03182 -327.03182 -0.49190093 -1.858719 1.766087 -1.3830707 -327.03182 0 102600 -327.03182 -327.03182 0.0068496683 -0.0020187144 0.016947949 0.0056197703 -327.03182 0 102700 -327.03182 -327.03182 0.003710931 0.0022015369 0.0033695466 0.0055617094 -327.03182 0 102800 -327.03182 -327.03182 1.9664744e-06 2.4370062e-06 1.8220666e-06 1.6403502e-06 -327.03182 0 102803 -327.03182 -327.03182 -3.5596552e-06 -6.5888588e-06 -4.0573903e-06 -3.271637e-08 -327.03182 0 Loop time of 0.912038 on 1 procs for 626 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.031128036 -327.031824944 -327.031824944 Force two-norm initial, final = 0.571887 1.06304e-08 Force max component initial, final = 0.398581 8.21283e-09 Final line search alpha, max atom move = 1 8.21283e-09 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7572 | 0.7572 | 0.7572 | 0.0 | 83.02 Neigh | 0.038246 | 0.038246 | 0.038246 | 0.0 | 4.19 Comm | 0.031132 | 0.031132 | 0.031132 | 0.0 | 3.41 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.03 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.13 Other | | 0.08402 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102803 -326.99992 -326.99992 56.222107 -137.65911 68.976825 237.3486 -326.99992 0 102900 -327.00023 -327.00023 -0.40763328 3.6537469 -5.6365786 0.7599318 -327.00023 0 103000 -327.00023 -327.00023 0.019632532 0.15273957 -0.0033994744 -0.0904425 -327.00023 0 103100 -327.00023 -327.00023 0.016860804 0.028127376 0.01530985 0.0071451855 -327.00023 0 103105 -327.00023 -327.00023 0.0051030737 0.0029179609 0.0087801169 0.0036111434 -327.00023 0 Loop time of 0.459047 on 1 procs for 302 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.999919501 -327.000228814 -327.000228814 Force two-norm initial, final = 0.359819 1.94142e-05 Force max component initial, final = 0.295807 1.0943e-05 Final line search alpha, max atom move = 1 1.0943e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36431 | 0.36431 | 0.36431 | 0.0 | 79.36 Neigh | 0.036994 | 0.036994 | 0.036994 | 0.0 | 8.06 Comm | 0.016642 | 0.016642 | 0.016642 | 0.0 | 3.63 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.13 Other | | 0.04043 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 103105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103105 -326.98673 -326.98673 41.981446 -49.005786 51.945435 123.00469 -326.98673 0 103200 -326.98683 -326.98683 -1.0949086 -1.180808 -0.55493795 -1.5489798 -326.98683 0 103300 -326.98683 -326.98683 -0.08936223 -0.18827398 0.65948873 -0.73930144 -326.98683 0 103400 -326.98683 -326.98683 -0.27835813 -0.73806189 0.060065374 -0.15707789 -326.98683 0 103500 -326.98683 -326.98683 0.016960336 0.0076858123 -0.09524407 0.13843927 -326.98683 0 103600 -326.98683 -326.98683 -0.026253003 -0.022683055 -0.031174882 -0.024901071 -326.98683 0 103700 -326.98683 -326.98683 -0.00063253824 -7.2239976e-05 8.1994196e-05 -0.0019073689 -326.98683 0 103800 -326.98683 -326.98683 -1.4511275e-06 -1.1833061e-06 -2.0775074e-06 -1.0925689e-06 -326.98683 0 103893 -326.98683 -326.98683 -3.0866814e-09 3.8776495e-08 -7.3824149e-08 2.5787609e-08 -326.98683 0 Loop time of 1.11071 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.98672805 -326.986827388 -326.986827388 Force two-norm initial, final = 0.180931 1.11678e-10 Force max component initial, final = 0.15331 9.20147e-11 Final line search alpha, max atom move = 1 9.20147e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94974 | 0.94974 | 0.94974 | 0.0 | 85.51 Neigh | 0.017117 | 0.017117 | 0.017117 | 0.0 | 1.54 Comm | 0.036763 | 0.036763 | 0.036763 | 0.0 | 3.31 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.0015161 | 0.0015161 | 0.0015161 | 0.0 | 0.14 Other | | 0.1054 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 103893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103893 -326.99327 -326.99327 41.362447 105.05505 9.0592812 9.9730127 -326.99327 0 103900 -326.99327 -326.99327 -1.0027203 -0.80891807 -2.0034633 -0.19577942 -326.99327 0 104000 -326.99328 -326.99328 0.10391544 0.061179706 0.1065974 0.14396922 -326.99328 0 104100 -326.99328 -326.99328 0.0367034 -0.03368171 0.13847539 0.0053165252 -326.99328 0 104200 -326.99328 -326.99328 0.00042059335 0.00032406207 0.00064143077 0.00029628722 -326.99328 0 104294 -326.99328 -326.99328 -4.3250003e-08 3.3377119e-07 -1.6460899e-07 -2.9891221e-07 -326.99328 0 Loop time of 0.55548 on 1 procs for 401 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 = -326.993265931 -326.993275381 -326.993275381 Force two-norm initial, final = 0.132754 1.74351e-08 Force max component initial, final = 0.130944 3.60317e-09 Final line search alpha, max atom move = 1 3.60317e-09 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48164 | 0.48164 | 0.48164 | 0.0 | 86.71 Neigh | 0.0014169 | 0.0014169 | 0.0014169 | 0.0 | 0.26 Comm | 0.017918 | 0.017918 | 0.017918 | 0.0 | 3.23 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.14 Other | | 0.05362 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 104294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104294 -327.01792 -327.01792 27.170996 190.25817 -5.8196889 -102.92549 -327.01792 0 104300 -327.01802 -327.01802 5.2250604 -3.4972134 -4.2682197 23.440614 -327.01802 0 104400 -327.01806 -327.01806 2.2782389 2.7797307 2.8436229 1.2113631 -327.01806 0 104500 -327.01807 -327.01807 -1.6478508 -4.2900304 -0.67979817 0.026276254 -327.01807 0 104600 -327.01807 -327.01807 0.59259216 2.0892329 0.10286923 -0.41432563 -327.01807 0 104700 -327.01807 -327.01807 0.15363089 0.047922244 0.1769386 0.23603184 -327.01807 0 104749 -327.01807 -327.01807 -0.0025152672 0.0018742254 -0.0030629592 -0.0063570676 -327.01807 0 Loop time of 0.688286 on 1 procs for 455 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.017918447 -327.018066638 -327.018066638 Force two-norm initial, final = 0.275105 1.03851e-05 Force max component initial, final = 0.237153 7.9246e-06 Final line search alpha, max atom move = 1 7.9246e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5474 | 0.5474 | 0.5474 | 0.0 | 79.53 Neigh | 0.05368 | 0.05368 | 0.05368 | 0.0 | 7.80 Comm | 0.024873 | 0.024873 | 0.024873 | 0.0 | 3.61 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.13 Other | | 0.06131 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104749 -327.05816 -327.05816 -83.644707 206.58869 -185.75297 -271.76985 -327.05816 0 104800 -327.0587 -327.0587 -1.5172821 -13.633422 -0.24103227 9.3226082 -327.0587 0 104900 -327.05871 -327.05871 -0.34666564 -0.75697028 -0.021585481 -0.26144115 -327.05871 0 105000 -327.05871 -327.05871 0.78120758 0.87375516 -0.16420876 1.6340763 -327.05871 0 105100 -327.05871 -327.05871 0.13297804 0.12614857 0.093107645 0.17967791 -327.05871 0 105200 -327.05871 -327.05871 0.034963809 0.028787003 0.010584698 0.065519728 -327.05871 0 105288 -327.05871 -327.05871 0.00023876632 0.00048882814 3.6414962e-05 0.00019105587 -327.05871 0 Loop time of 0.779114 on 1 procs for 539 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.058163623 -327.058709995 -327.058709995 Force two-norm initial, final = 0.494726 6.92402e-07 Force max component initial, final = 0.338763 6.09191e-07 Final line search alpha, max atom move = 1 6.09191e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65033 | 0.65033 | 0.65033 | 0.0 | 83.47 Neigh | 0.028486 | 0.028486 | 0.028486 | 0.0 | 3.66 Comm | 0.026514 | 0.026514 | 0.026514 | 0.0 | 3.40 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.14 Other | | 0.07257 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105288 -327.11043 -327.11043 -136.66276 272.41987 -286.81796 -395.59019 -327.11043 0 105300 -327.11122 -327.11122 39.352719 119.32322 -47.02829 45.763224 -327.11122 0 105400 -327.11148 -327.11148 0.46859257 12.064956 -1.7347989 -8.9243799 -327.11148 0 105500 -327.11148 -327.11148 -0.88705603 -1.6619903 -1.0690001 0.069822371 -327.11148 0 105600 -327.11148 -327.11148 -0.31181024 -1.1581763 0.014598055 0.20814754 -327.11148 0 105700 -327.11149 -327.11149 0.13071831 0.90136401 -0.041900812 -0.46730828 -327.11149 0 105800 -327.11149 -327.11149 -0.0029566575 -0.0086051251 0.012587873 -0.012852721 -327.11149 0 105898 -327.11149 -327.11149 -7.1545597e-05 0.00026021341 0.00012238267 -0.00059723288 -327.11149 0 Loop time of 0.923331 on 1 procs for 610 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.110433337 -327.111485166 -327.111485166 Force two-norm initial, final = 0.709875 1.22108e-06 Force max component initial, final = 0.493062 7.44416e-07 Final line search alpha, max atom move = 1 7.44416e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73709 | 0.73709 | 0.73709 | 0.0 | 79.83 Neigh | 0.069756 | 0.069756 | 0.069756 | 0.0 | 7.55 Comm | 0.03328 | 0.03328 | 0.03328 | 0.0 | 3.60 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.001194 | 0.001194 | 0.001194 | 0.0 | 0.13 Other | | 0.08181 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105898 -327.16966 -327.16966 -129.77272 368.62761 -325.17642 -432.76935 -327.16966 0 105900 -327.16985 -327.16985 -53.411384 -76.555218 -62.648827 -21.030107 -327.16985 0 106000 -327.17094 -327.17094 17.117015 18.926786 26.894288 5.5299714 -327.17094 0 106100 -327.17097 -327.17097 -1.1451235 -3.4330728 -0.27210289 0.26980509 -327.17097 0 106200 -327.17097 -327.17097 -0.77646224 -3.3588518 -0.8261713 1.8556364 -327.17097 0 106300 -327.17097 -327.17097 1.3818371 1.3573613 1.8466048 0.9415453 -327.17097 0 106400 -327.17097 -327.17097 0.0058208328 0.032250445 -0.11627673 0.10148878 -327.17097 0 106500 -327.17097 -327.17097 0.00067088936 -0.001709526 0.010471751 -0.0067495573 -327.17097 0 106600 -327.17097 -327.17097 -0.0088871658 -0.023104738 0.0023635414 -0.0059203006 -327.17097 0 106700 -327.17097 -327.17097 -2.3365186e-06 -2.0592116e-05 -3.1756536e-05 4.5339096e-05 -327.17097 0 106800 -327.17097 -327.17097 -4.1685397e-08 -6.3183431e-08 -3.9979399e-08 -2.1893361e-08 -327.17097 0 106808 -327.17097 -327.17097 -5.0077698e-08 -7.0814851e-08 -1.6437596e-07 8.4957716e-08 -327.17097 0 Loop time of 1.35459 on 1 procs for 910 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.169664838 -327.170967812 -327.170967812 Force two-norm initial, final = 0.829309 2.50026e-10 Force max component initial, final = 0.539325 2.0486e-10 Final line search alpha, max atom move = 1 2.0486e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1011 | 1.1011 | 1.1011 | 0.0 | 81.29 Neigh | 0.08231 | 0.08231 | 0.08231 | 0.0 | 6.08 Comm | 0.0474 | 0.0474 | 0.0474 | 0.0 | 3.50 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.02 Modify | 0.001761 | 0.001761 | 0.001761 | 0.0 | 0.13 Other | | 0.1217 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 116 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106808 -327.22858 -327.22858 -94.018115 441.17902 -341.12606 -382.10731 -327.22858 0 106900 -327.22976 -327.22976 -6.5764008 -4.8343828 -3.9899016 -10.904918 -327.22976 0 107000 -327.22977 -327.22977 -2.3589845 -4.3403006 -2.0616969 -0.67495595 -327.22977 0 107100 -327.22977 -327.22977 0.30969483 0.2927938 1.040367 -0.40407629 -327.22977 0 107200 -327.22977 -327.22977 -0.01098357 -0.053510829 0.16343327 -0.14287315 -327.22977 0 107295 -327.22977 -327.22977 0.0073493415 0.01971401 0.030108772 -0.027774758 -327.22977 0 Loop time of 0.749628 on 1 procs for 487 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 = -327.228584674 -327.229774516 -327.229774516 Force two-norm initial, final = 0.854285 8.12408e-05 Force max component initial, final = 0.54973 3.75219e-05 Final line search alpha, max atom move = 1 3.75219e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58973 | 0.58973 | 0.58973 | 0.0 | 78.67 Neigh | 0.066547 | 0.066547 | 0.066547 | 0.0 | 8.88 Comm | 0.027248 | 0.027248 | 0.027248 | 0.0 | 3.63 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.13 Other | | 0.06503 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107295 -327.27797 -327.27797 -77.534747 428.05442 -338.7547 -321.90397 -327.27797 0 107300 -327.27857 -327.27857 -150.91115 -126.99454 -305.54258 -20.196333 -327.27857 0 107400 -327.27887 -327.27887 1.6715112 1.6051104 2.2294478 1.1799755 -327.27887 0 107500 -327.27887 -327.27887 -1.0268296 -0.62009138 -1.6971629 -0.76323455 -327.27887 0 107600 -327.27887 -327.27887 -0.54348204 -0.45298992 0.031423778 -1.20888 -327.27887 0 107700 -327.27887 -327.27887 0.11228788 0.095033792 0.11737486 0.12445499 -327.27887 0 107725 -327.27887 -327.27887 -0.0034020324 -0.030162827 -0.0080544771 0.028011207 -327.27887 0 Loop time of 0.640717 on 1 procs for 430 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.277973604 -327.278874401 -327.278874401 Force two-norm initial, final = 0.798811 5.37993e-05 Force max component initial, final = 0.533324 3.75656e-05 Final line search alpha, max atom move = 1 3.75656e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51889 | 0.51889 | 0.51889 | 0.0 | 80.99 Neigh | 0.041063 | 0.041063 | 0.041063 | 0.0 | 6.41 Comm | 0.02263 | 0.02263 | 0.02263 | 0.0 | 3.53 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.13 Other | | 0.05718 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19570 ave 19570 max 19570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19570 Ave neighs/atom = 168.707 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107725 -327.30887 -327.30887 -47.596697 425.10819 -365.44745 -202.45083 -327.30887 0 107800 -327.30933 -327.30933 2.1331813 3.6754872 1.1572693 1.5667872 -327.30933 0 107900 -327.30933 -327.30933 0.38614846 -0.31508104 0.22176742 1.251759 -327.30933 0 108000 -327.30933 -327.30933 -0.022237234 -0.093566721 -0.011513802 0.038368822 -327.30933 0 108051 -327.30933 -327.30933 0.0019224857 0.00080137759 0.0005536591 0.0044124205 -327.30933 0 Loop time of 0.482831 on 1 procs for 326 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.308870346 -327.309333028 -327.309333028 Force two-norm initial, final = 0.746606 9.93895e-06 Force max component initial, final = 0.529611 5.49741e-06 Final line search alpha, max atom move = 1 5.49741e-06 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3936 | 0.3936 | 0.3936 | 0.0 | 81.52 Neigh | 0.028308 | 0.028308 | 0.028308 | 0.0 | 5.86 Comm | 0.016827 | 0.016827 | 0.016827 | 0.0 | 3.49 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.13 Other | | 0.04338 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 108051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108051 -327.31202 -327.31202 13.198325 484.4593 -428.67971 -16.184619 -327.31202 0 108100 -327.31225 -327.31225 0.75521698 0.12380535 0.98505005 1.1567955 -327.31225 0 108200 -327.31225 -327.31225 -0.16939647 -1.493712 1.8716544 -0.8861318 -327.31225 0 108300 -327.31225 -327.31225 -0.48490439 -0.24393177 -0.78702274 -0.42375866 -327.31225 0 108400 -327.31225 -327.31225 -0.055899537 0.089726354 -0.015469879 -0.24195509 -327.31225 0 108465 -327.31225 -327.31225 0.0092417075 -0.00066441657 0.016977711 0.011411828 -327.31225 0 Loop time of 0.579299 on 1 procs for 414 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 = -327.312022121 -327.31225258 -327.31225258 Force two-norm initial, final = 0.806527 2.7024e-05 Force max component initial, final = 0.603523 2.11575e-05 Final line search alpha, max atom move = 1 2.11575e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4992 | 0.4992 | 0.4992 | 0.0 | 86.17 Neigh | 0.0056508 | 0.0056508 | 0.0056508 | 0.0 | 0.98 Comm | 0.018808 | 0.018808 | 0.018808 | 0.0 | 3.25 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.14 Other | | 0.05476 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 108465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108465 -327.28026 -327.28026 34.15897 318.65497 -422.56431 206.38625 -327.28026 0 108500 -327.2807 -327.2807 8.943519 1.8176544 5.1478572 19.865045 -327.2807 0 108600 -327.28072 -327.28072 0.31707747 0.64486351 1.6420164 -1.3356475 -327.28072 0 108700 -327.28072 -327.28072 -0.01708741 0.56170311 1.8446266 -2.457592 -327.28072 0 108800 -327.28072 -327.28072 0.29088014 -0.25425902 0.45213596 0.67476348 -327.28072 0 108900 -327.28072 -327.28072 -0.059547772 -0.17407792 -0.093931174 0.089365781 -327.28072 0 109000 -327.28072 -327.28072 0.049266456 -0.006199225 0.036719994 0.1172786 -327.28072 0 109100 -327.28072 -327.28072 0.016471337 0.057785404 0.03531982 -0.043691213 -327.28072 0 109200 -327.28072 -327.28072 0.00027696213 0.0013701611 0.0036013103 -0.0041405851 -327.28072 0 109300 -327.28072 -327.28072 1.9155667e-06 -4.0030377e-05 3.262071e-05 1.3156367e-05 -327.28072 0 109400 -327.28072 -327.28072 3.1483964e-06 5.0713842e-06 -1.7459978e-06 6.1198027e-06 -327.28072 0 109500 -327.28072 -327.28072 -4.7598441e-10 -4.2518e-09 1.721591e-08 -1.4392064e-08 -327.28072 0 109534 -327.28072 -327.28072 1.059085e-08 -5.1590595e-10 2.1865261e-08 1.0423195e-08 -327.28072 0 Loop time of 1.51284 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 = energy tolerance Energy initial, next-to-last, final = -327.280257429 -327.280720496 -327.280720496 Force two-norm initial, final = 0.712416 3.56034e-11 Force max component initial, final = 0.526423 2.72485e-11 Final line search alpha, max atom move = 1 2.72485e-11 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2908 | 1.2908 | 1.2908 | 0.0 | 85.32 Neigh | 0.028135 | 0.028135 | 0.028135 | 0.0 | 1.86 Comm | 0.049761 | 0.049761 | 0.049761 | 0.0 | 3.29 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.02 Modify | 0.0020473 | 0.0020473 | 0.0020473 | 0.0 | 0.14 Other | | 0.1418 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 109534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109534 -327.20887 -327.20887 114.69445 248.77492 -385.28976 480.59819 -327.20887 0 109600 -327.21055 -327.21055 -8.4619249 -21.587287 0.061896302 -3.8603843 -327.21055 0 109700 -327.21059 -327.21059 -4.4388025 -7.263743 -2.3119593 -3.7407054 -327.21059 0 109800 -327.21062 -327.21062 -1.3440369 2.5465878 -1.4204149 -5.1582836 -327.21062 0 109900 -327.21062 -327.21062 -0.73047124 -1.0757985 -0.3483805 -0.76723473 -327.21062 0 110000 -327.21062 -327.21062 0.19335494 0.13686417 -0.61609392 1.0592946 -327.21062 0 110070 -327.21062 -327.21062 -0.00055574607 0.032562776 -0.0016610821 -0.032568932 -327.21062 0 Loop time of 0.812844 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.208872868 -327.210620005 -327.210620005 Force two-norm initial, final = 0.847514 6.01852e-05 Force max component initial, final = 0.59874 4.05704e-05 Final line search alpha, max atom move = 1 4.05704e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64748 | 0.64748 | 0.64748 | 0.0 | 79.66 Neigh | 0.063368 | 0.063368 | 0.063368 | 0.0 | 7.80 Comm | 0.029333 | 0.029333 | 0.029333 | 0.0 | 3.61 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.13 Other | | 0.07148 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110070 -327.09735 -327.09735 216.84251 151.60239 -305.1268 804.05195 -327.09735 0 110100 -327.10124 -327.10124 -1.2438908 -10.715238 22.950323 -15.966757 -327.10124 0 110200 -327.10157 -327.10157 -10.698169 -9.7162143 -13.995893 -8.3824008 -327.10157 0 110300 -327.10157 -327.10157 0.15949002 1.8984684 0.41539446 -1.8353927 -327.10157 0 110400 -327.10157 -327.10157 0.18254919 0.15000393 -0.22544343 0.62308706 -327.10157 0 110500 -327.10157 -327.10157 -1.6868475 0.89106932 -5.1368241 -0.81478785 -327.10157 0 110600 -327.10157 -327.10157 -0.077992633 0.001348559 -0.14264701 -0.092679443 -327.10157 0 110700 -327.10157 -327.10157 -0.098129189 0.06030381 -0.21206561 -0.14262577 -327.10157 0 110800 -327.10157 -327.10157 -0.0034847558 -0.0034062354 -0.0034381781 -0.003609854 -327.10157 0 110812 -327.10157 -327.10157 -0.0041250485 -0.0035795662 -0.0046497457 -0.0041458338 -327.10157 0 Loop time of 1.08478 on 1 procs for 742 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 = -327.097346981 -327.101571204 -327.101571204 Force two-norm initial, final = 1.12504 1.36162e-05 Force max component initial, final = 1.00182 5.79578e-06 Final line search alpha, max atom move = 1 5.79578e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89731 | 0.89731 | 0.89731 | 0.0 | 82.72 Neigh | 0.049237 | 0.049237 | 0.049237 | 0.0 | 4.54 Comm | 0.037353 | 0.037353 | 0.037353 | 0.0 | 3.44 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.03 Modify | 0.0014403 | 0.0014403 | 0.0014403 | 0.0 | 0.13 Other | | 0.09916 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110812 -326.95443 -326.95443 290.21883 73.1212 -251.60553 1049.1408 -326.95443 0 110900 -326.96121 -326.96121 -5.229088 -22.962428 -10.907907 18.183071 -326.96121 0 111000 -326.96131 -326.96131 -0.64188502 -2.8544676 -7.0770173 8.0058299 -326.96131 0 111100 -326.96131 -326.96131 -1.0339937 -0.50951277 -1.5297606 -1.0627078 -326.96131 0 111200 -326.96131 -326.96131 0.23012185 0.10657515 0.7324675 -0.14867709 -326.96131 0 111300 -326.96131 -326.96131 0.010627692 -0.0045669052 0.036060862 0.00038912 -326.96131 0 111364 -326.96131 -326.96131 0.00094441973 -0.00040724733 0.00076624502 0.0024742615 -326.96131 0 Loop time of 0.8674 on 1 procs for 552 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 = -326.954425088 -326.961309977 -326.961309977 Force two-norm initial, final = 1.39797 3.38424e-06 Force max component initial, final = 1.30748 3.083e-06 Final line search alpha, max atom move = 1 3.083e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66668 | 0.66668 | 0.66668 | 0.0 | 76.86 Neigh | 0.092194 | 0.092194 | 0.092194 | 0.0 | 10.63 Comm | 0.032951 | 0.032951 | 0.032951 | 0.0 | 3.80 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.12 Other | | 0.07436 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4327 ave 4327 max 4327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 131 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111364 -326.79176 -326.79176 311.38007 -18.700099 -233.6874 1186.5277 -326.79176 0 111400 -326.80006 -326.80006 -71.09005 -124.32931 86.111221 -175.05206 -326.80006 0 111500 -326.80066 -326.80066 -1.4680968 -1.3222301 -2.7203759 -0.36168438 -326.80066 0 111600 -326.80067 -326.80067 -1.5452375 -2.6809441 -3.6174697 1.6627014 -326.80067 0 111700 -326.80067 -326.80067 0.034075806 -0.027474205 0.0060946771 0.12360695 -326.80067 0 111800 -326.80067 -326.80067 0.026003124 -0.023394661 -0.023299317 0.12470335 -326.80067 0 111898 -326.80067 -326.80067 6.0327542e-05 -0.0045771169 -0.0019972343 0.0067553338 -326.80067 0 Loop time of 0.809632 on 1 procs for 534 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.791762892 -326.800670387 -326.800670387 Force two-norm initial, final = 1.56783 1.11407e-05 Force max component initial, final = 1.47914 8.41992e-06 Final line search alpha, max atom move = 1 8.41992e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6496 | 0.6496 | 0.6496 | 0.0 | 80.23 Neigh | 0.057867 | 0.057867 | 0.057867 | 0.0 | 7.15 Comm | 0.028817 | 0.028817 | 0.028817 | 0.0 | 3.56 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.13 Other | | 0.07212 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111898 -326.61873 -326.61873 300.95033 -195.67089 -187.09249 1285.6144 -326.61873 0 111900 -326.61948 -326.61948 165.45344 277.08861 280.68323 -61.411534 -326.61948 0 112000 -326.62868 -326.62868 0.64333793 -0.1335728 3.0749452 -1.0113586 -326.62868 0 112100 -326.62873 -326.62873 0.14316281 -2.5871032 -0.30480275 3.3213943 -326.62873 0 112200 -326.62873 -326.62873 -0.01507605 -0.012417372 -0.00023268433 -0.032578094 -326.62873 0 112300 -326.62873 -326.62873 -0.0010302507 0.032737681 -0.04546412 0.0096356872 -326.62873 0 112400 -326.62873 -326.62873 -5.1902822e-08 -3.8556466e-06 -4.8572378e-06 8.5571759e-06 -326.62873 0 112500 -326.62873 -326.62873 1.2062678e-08 -3.3916565e-08 7.2967289e-08 -2.8626901e-09 -326.62873 0 112600 -326.62873 -326.62873 -9.405153e-09 -9.3990472e-09 -8.7271237e-09 -1.0089288e-08 -326.62873 0 112618 -326.62873 -326.62873 -1.1223207e-08 -4.8176083e-09 1.4015679e-09 -3.0253582e-08 -326.62873 0 Loop time of 1.09192 on 1 procs for 720 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.618727782 -326.628734279 -326.628734279 Force two-norm initial, final = 1.70153 3.83644e-11 Force max component initial, final = 1.60322 3.77199e-11 Final line search alpha, max atom move = 1 3.77199e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87143 | 0.87143 | 0.87143 | 0.0 | 79.81 Neigh | 0.083432 | 0.083432 | 0.083432 | 0.0 | 7.64 Comm | 0.03916 | 0.03916 | 0.03916 | 0.0 | 3.59 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.02 Modify | 0.0014 | 0.0014 | 0.0014 | 0.0 | 0.13 Other | | 0.09623 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112618 -326.44408 -326.44408 258.64107 -328.38883 -166.16478 1270.4768 -326.44408 0 112700 -326.45411 -326.45411 31.093899 37.913945 18.612274 36.755477 -326.45411 0 112800 -326.45417 -326.45417 1.5790688 -2.4656675 0.8366056 6.3662683 -326.45417 0 112900 -326.45417 -326.45417 1.4032115 2.0186429 -0.74693348 2.9379252 -326.45417 0 113000 -326.45417 -326.45417 -0.54221544 -0.046711971 -0.84524338 -0.73469096 -326.45417 0 113100 -326.45417 -326.45417 -0.17891339 -0.15933024 -0.20033304 -0.17707688 -326.45417 0 113200 -326.45417 -326.45417 -0.27546018 -0.43794394 -0.1780433 -0.21039329 -326.45417 0 113300 -326.45417 -326.45417 -0.34043081 -0.29706345 -0.2650974 -0.45913158 -326.45417 0 113400 -326.45417 -326.45417 0.17688632 0.11974652 0.24774321 0.16316925 -326.45417 0 113500 -326.45417 -326.45417 0.0081531918 0.058980906 0.0029726272 -0.037493957 -326.45417 0 113502 -326.45417 -326.45417 0.0072204003 0.0046160238 0.007163336 0.0098818409 -326.45417 0 Loop time of 1.28743 on 1 procs for 884 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 = -326.444079804 -326.454173867 -326.454173867 Force two-norm initial, final = 1.71319 2.269e-05 Force max component initial, final = 1.58488 1.23249e-05 Final line search alpha, max atom move = 1 1.23249e-05 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.063 | 1.063 | 1.063 | 0.0 | 82.56 Neigh | 0.059572 | 0.059572 | 0.059572 | 0.0 | 4.63 Comm | 0.04553 | 0.04553 | 0.04553 | 0.0 | 3.54 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.02 Modify | 0.0016828 | 0.0016828 | 0.0016828 | 0.0 | 0.13 Other | | 0.1175 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113502 -326.2772 -326.2772 248.96152 -364.59073 -131.57937 1243.0547 -326.2772 0 113600 -326.28635 -326.28635 -3.8830955 -3.2687758 -0.51170017 -7.8688106 -326.28635 0 113700 -326.28636 -326.28636 -1.0136519 -6.0043436 1.8384334 1.1249544 -326.28636 0 113800 -326.28637 -326.28637 -1.0392826 -0.52705857 -3.1824128 0.59162371 -326.28637 0 113900 -326.28637 -326.28637 0.026964218 0.038872366 -0.037583603 0.079603892 -326.28637 0 114000 -326.28637 -326.28637 -0.037454286 -0.044091282 -0.058107704 -0.010163872 -326.28637 0 114100 -326.28637 -326.28637 -3.7634612e-06 0.0016154648 -0.0022417885 0.00061503331 -326.28637 0 114200 -326.28637 -326.28637 8.526178e-06 4.9352062e-07 1.9068036e-05 6.0169774e-06 -326.28637 0 114300 -326.28637 -326.28637 4.1670744e-08 4.0374484e-08 4.2220703e-08 4.2417044e-08 -326.28637 0 114374 -326.28637 -326.28637 -1.9691992e-09 -2.1016675e-09 -3.7038404e-09 -1.0208975e-10 -326.28637 0 Loop time of 1.28059 on 1 procs for 872 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 = -326.277195607 -326.286368405 -326.286368405 Force two-norm initial, final = 1.68496 9.41912e-12 Force max component initial, final = 1.55121 4.62327e-12 Final line search alpha, max atom move = 1 4.62327e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0491 | 1.0491 | 1.0491 | 0.0 | 81.92 Neigh | 0.069531 | 0.069531 | 0.069531 | 0.0 | 5.43 Comm | 0.04443 | 0.04443 | 0.04443 | 0.0 | 3.47 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.001688 | 0.001688 | 0.001688 | 0.0 | 0.13 Other | | 0.1157 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114374 -326.12315 -326.12315 211.71954 -406.74015 -116.17427 1158.0731 -326.12315 0 114400 -326.13025 -326.13025 54.104222 29.88998 234.97774 -102.55506 -326.13025 0 114500 -326.13099 -326.13099 1.6777289 10.229065 -5.0311644 -0.1647134 -326.13099 0 114600 -326.13101 -326.13101 0.020340531 -0.42169647 -0.45246993 0.935188 -326.13101 0 114700 -326.13101 -326.13101 0.28407249 0.6010244 0.26532659 -0.014133521 -326.13101 0 114800 -326.13101 -326.13101 0.0030895824 -0.0099797136 0.0092290416 0.010019419 -326.13101 0 114900 -326.13101 -326.13101 2.6817306e-05 -0.0002990981 -0.00013662378 0.0005161738 -326.13101 0 114975 -326.13101 -326.13101 -6.4304595e-06 -1.0424176e-05 -9.3335598e-06 4.6635696e-07 -326.13101 0 Loop time of 0.921771 on 1 procs for 601 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.123150054 -326.131013269 -326.131013269 Force two-norm initial, final = 1.5932 2.77781e-08 Force max component initial, final = 1.44562 1.30192e-08 Final line search alpha, max atom move = 1 1.30192e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72487 | 0.72487 | 0.72487 | 0.0 | 78.64 Neigh | 0.082118 | 0.082118 | 0.082118 | 0.0 | 8.91 Comm | 0.033432 | 0.033432 | 0.033432 | 0.0 | 3.63 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.12 Other | | 0.08004 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114975 -325.98681 -325.98681 232.17318 -329.12034 -70.785036 1096.4249 -325.98681 0 115000 -325.99286 -325.99286 -51.567426 -35.194441 -67.78404 -51.723797 -325.99286 0 115100 -325.99341 -325.99341 -1.6880413 -1.077672 -4.5967493 0.61029738 -325.99341 0 115200 -325.99341 -325.99341 -0.087620648 0.22836711 -0.15012257 -0.34110648 -325.99341 0 115300 -325.99341 -325.99341 0.1413298 -0.2886998 0.35242841 0.36026079 -325.99341 0 115400 -325.99342 -325.99342 0.0052948855 0.075789091 0.00069802739 -0.060602462 -325.99342 0 115500 -325.99342 -325.99342 0.038288904 -0.0011457064 0.061279108 0.05473331 -325.99342 0 115600 -325.99342 -325.99342 0.0021655925 0.0023699987 0.001813943 0.0023128357 -325.99342 0 115700 -325.99342 -325.99342 9.4737434e-05 5.0973537e-05 4.9768029e-05 0.00018347073 -325.99342 0 115737 -325.99342 -325.99342 -9.478791e-06 -9.4080198e-06 -9.5031009e-06 -9.5252522e-06 -325.99342 0 Loop time of 1.11614 on 1 procs for 762 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.986809838 -325.993415249 -325.993415249 Force two-norm initial, final = 1.48018 2.74781e-08 Force max component initial, final = 1.36908 1.18925e-08 Final line search alpha, max atom move = 1 1.18925e-08 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91863 | 0.91863 | 0.91863 | 0.0 | 82.30 Neigh | 0.056458 | 0.056458 | 0.056458 | 0.0 | 5.06 Comm | 0.0384 | 0.0384 | 0.0384 | 0.0 | 3.44 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.0014603 | 0.0014603 | 0.0014603 | 0.0 | 0.13 Other | | 0.101 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115737 -325.87042 -325.87042 180.96066 -295.69651 -63.626719 902.20521 -325.87042 0 115800 -325.87507 -325.87507 16.082327 13.951869 7.6111446 26.683969 -325.87507 0 115900 -325.87516 -325.87516 0.62548637 0.97788219 1.6239011 -0.72532413 -325.87516 0 116000 -325.87516 -325.87516 -1.0385283 -0.08657656 -3.8778381 0.84882983 -325.87516 0 116100 -325.87516 -325.87516 0.044129504 -0.048174865 0.22956968 -0.049006307 -325.87516 0 116200 -325.87516 -325.87516 0.010234324 0.0057129999 0.011146642 0.013843328 -325.87516 0 116300 -325.87516 -325.87516 0.008063894 0.0102386 0.013298855 0.00065422735 -325.87516 0 116354 -325.87516 -325.87516 0.003743104 0.0039640926 0.0014701823 0.0057950372 -325.87516 0 Loop time of 0.914245 on 1 procs for 617 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 = -325.870420523 -325.875161809 -325.875161809 Force two-norm initial, final = 1.23042 9.63042e-06 Force max component initial, final = 1.12691 7.23777e-06 Final line search alpha, max atom move = 1 7.23777e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74261 | 0.74261 | 0.74261 | 0.0 | 81.23 Neigh | 0.056377 | 0.056377 | 0.056377 | 0.0 | 6.17 Comm | 0.032018 | 0.032018 | 0.032018 | 0.0 | 3.50 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.13 Other | | 0.0819 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116354 -325.77576 -325.77576 141.22552 -254.14263 -51.542373 729.36158 -325.77576 0 116400 -325.77874 -325.77874 5.3575947 -1.4580007 6.8711749 10.65961 -325.77874 0 116500 -325.77886 -325.77886 1.7974043 3.2970423 1.9978389 0.097331673 -325.77886 0 116600 -325.77887 -325.77887 0.0044221076 -1.0674138 -0.61556242 1.6962426 -325.77887 0 116700 -325.77887 -325.77887 -0.046949742 0.21845334 -0.14171178 -0.21759079 -325.77887 0 116800 -325.77887 -325.77887 0.0008926479 -0.038810374 0.0047547538 0.036733564 -325.77887 0 116847 -325.77887 -325.77887 -0.0086204134 -0.016250417 -0.0061255899 -0.0034852329 -325.77887 0 Loop time of 0.743524 on 1 procs for 493 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 = -325.775764474 -325.778867218 -325.778867218 Force two-norm initial, final = 1.00113 2.27183e-05 Force max component initial, final = 0.911276 2.03101e-05 Final line search alpha, max atom move = 1 2.03101e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59365 | 0.59365 | 0.59365 | 0.0 | 79.84 Neigh | 0.056406 | 0.056406 | 0.056406 | 0.0 | 7.59 Comm | 0.026663 | 0.026663 | 0.026663 | 0.0 | 3.59 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.12 Other | | 0.06573 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116847 -325.70389 -325.70389 98.967302 -204.94901 -42.736854 544.58776 -325.70389 0 116900 -325.70558 -325.70558 -30.250953 -17.642157 6.7199662 -79.83067 -325.70558 0 117000 -325.70564 -325.70564 0.15345867 2.029733 -0.91045818 -0.65889878 -325.70564 0 117100 -325.70564 -325.70564 -0.80213661 -3.094305 0.32613931 0.36175584 -325.70564 0 117200 -325.70564 -325.70564 -0.63986398 -0.9081132 1.6232758 -2.6347545 -325.70564 0 117300 -325.70564 -325.70564 -0.16596495 -0.3740404 -0.036672816 -0.087181644 -325.70564 0 117400 -325.70564 -325.70564 -0.013354258 -0.017609865 -0.023292455 0.00083954487 -325.70564 0 117500 -325.70564 -325.70564 -0.0022593463 0.0019982303 -0.011584207 0.0028079381 -325.70564 0 117600 -325.70564 -325.70564 -1.2229398e-05 0.00025807569 0.00029949267 -0.00059425655 -325.70564 0 117700 -325.70564 -325.70564 -1.0437121e-08 -4.687699e-09 -1.127242e-08 -1.5351245e-08 -325.70564 0 117742 -325.70564 -325.70564 -8.9894437e-08 -6.8392315e-08 -1.9172062e-09 -1.9937379e-07 -325.70564 0 Loop time of 1.31933 on 1 procs for 895 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 = -325.703890351 -325.705642139 -325.705642139 Force two-norm initial, final = 0.754848 2.63721e-10 Force max component initial, final = 0.680555 2.49137e-10 Final line search alpha, max atom move = 1 2.49137e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0898 | 1.0898 | 1.0898 | 0.0 | 82.60 Neigh | 0.062027 | 0.062027 | 0.062027 | 0.0 | 4.70 Comm | 0.045257 | 0.045257 | 0.045257 | 0.0 | 3.43 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.02 Modify | 0.0017383 | 0.0017383 | 0.0017383 | 0.0 | 0.13 Other | | 0.1202 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117742 -325.65508 -325.65508 89.974777 -120.8525 -15.753852 406.53068 -325.65508 0 117800 -325.65595 -325.65595 3.7983316 8.9979995 -3.0889356 5.485931 -325.65595 0 117900 -325.65598 -325.65598 -1.298956 -1.6287546 -1.9590707 -0.30904266 -325.65598 0 118000 -325.65598 -325.65598 1.2902134 3.5606502 0.84953245 -0.53954234 -325.65598 0 118100 -325.65598 -325.65598 0.2536862 0.29265175 0.23129734 0.23710949 -325.65598 0 118200 -325.65598 -325.65598 0.025312098 0.056212251 0.008655929 0.011068114 -325.65598 0 118300 -325.65598 -325.65598 -0.0027554285 0.0026208519 -0.001924963 -0.0089621743 -325.65598 0 118400 -325.65598 -325.65598 -1.3888799e-05 -2.2925106e-05 -5.5049196e-05 3.6307906e-05 -325.65598 0 118500 -325.65598 -325.65598 1.0123443e-07 6.8873531e-07 3.5606898e-06 -3.9457219e-06 -325.65598 0 118592 -325.65598 -325.65598 8.8564982e-09 8.377849e-09 1.2256649e-08 5.9349963e-09 -325.65598 0 Loop time of 1.22413 on 1 procs for 850 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 = -325.65507624 -325.655984677 -325.655984677 Force two-norm initial, final = 0.547749 2.36779e-11 Force max component initial, final = 0.508106 1.53206e-11 Final line search alpha, max atom move = 1 1.53206e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0241 | 1.0241 | 1.0241 | 0.0 | 83.66 Neigh | 0.042969 | 0.042969 | 0.042969 | 0.0 | 3.51 Comm | 0.0418 | 0.0418 | 0.0418 | 0.0 | 3.41 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.02 Modify | 0.0016308 | 0.0016308 | 0.0016308 | 0.0 | 0.13 Other | | 0.1134 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 118592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118592 -325.62972 -325.62972 46.934506 -62.140444 -9.28617 212.23013 -325.62972 0 118600 -325.62993 -325.62993 38.368 49.87973 81.879762 -16.65549 -325.62993 0 118700 -325.62998 -325.62998 2.3177473 1.8547933 1.8388648 3.2595837 -325.62998 0 118800 -325.62998 -325.62998 -0.59359269 -1.0713775 -1.3421223 0.6327217 -325.62998 0 118900 -325.62998 -325.62998 0.95764331 0.39483995 0.76477885 1.7133111 -325.62998 0 119000 -325.62998 -325.62998 0.002041676 0.077354714 0.076899899 -0.14812958 -325.62998 0 119100 -325.62998 -325.62998 0.0002216659 -0.0017447025 -0.00021214036 0.0026218406 -325.62998 0 119200 -325.62998 -325.62998 -3.5234398e-05 2.5276388e-05 5.739403e-06 -0.00013671899 -325.62998 0 119268 -325.62998 -325.62998 -9.6853477e-06 -1.8052729e-05 0.00012987903 -0.00014088235 -325.62998 0 Loop time of 0.957094 on 1 procs for 676 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 = -325.629723309 -325.629983708 -325.629983708 Force two-norm initial, final = 0.28608 2.42265e-07 Force max component initial, final = 0.265292 1.76103e-07 Final line search alpha, max atom move = 1 1.76103e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81416 | 0.81416 | 0.81416 | 0.0 | 85.07 Neigh | 0.019862 | 0.019862 | 0.019862 | 0.0 | 2.08 Comm | 0.031795 | 0.031795 | 0.031795 | 0.0 | 3.32 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0012739 | 0.0012739 | 0.0012739 | 0.0 | 0.13 Other | | 0.08981 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 28 Dangerous builds = 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 : 119268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119268 -325.62778 -325.62778 3.9456914 -2.4506952 -3.5630668 17.850836 -325.62778 0 119300 -325.6278 -325.6278 0.0069175474 1.4123639 0.15326847 -1.5448797 -325.6278 0 119400 -325.6278 -325.6278 1.810814 1.7258663 1.9300926 1.7764831 -325.6278 0 119500 -325.6278 -325.6278 0.7519508 1.0509435 0.61782194 0.5870869 -325.6278 0 119600 -325.6278 -325.6278 0.39121828 0.32696334 0.3957896 0.45090188 -325.6278 0 119700 -325.6278 -325.6278 -0.037071197 -0.061235744 -0.065701325 0.015723477 -325.6278 0 119768 -325.6278 -325.6278 0.0052951813 0.00250125 0.0082398544 0.0051444396 -325.6278 0 Loop time of 0.69987 on 1 procs for 500 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 = -325.627782224 -325.627800013 -325.627800013 Force two-norm initial, final = 0.0297873 1.54103e-05 Force max component initial, final = 0.0223154 1.03007e-05 Final line search alpha, max atom move = 1 1.03007e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60242 | 0.60242 | 0.60242 | 0.0 | 86.08 Neigh | 0.0070121 | 0.0070121 | 0.0070121 | 0.0 | 1.00 Comm | 0.02278 | 0.02278 | 0.02278 | 0.0 | 3.25 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.14 Other | | 0.06657 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119768 -325.64926 -325.64926 -38.453027 56.463803 2.0407985 -173.86368 -325.64926 0 119800 -325.64942 -325.64942 11.194824 17.264156 3.3069147 13.013401 -325.64942 0 119900 -325.64944 -325.64944 -1.722769 -5.2542223 3.7551715 -3.6692561 -325.64944 0 120000 -325.64944 -325.64944 -1.7318139 -1.173753 -0.76630753 -3.2553811 -325.64944 0 120100 -325.64944 -325.64944 0.31849233 -0.89446334 0.33423898 1.5157013 -325.64944 0 120200 -325.64944 -325.64944 0.12243655 -0.0034275742 -0.1265471 0.49728433 -325.64944 0 120229 -325.64944 -325.64944 -0.011468 -0.02442632 -0.021915384 0.011937703 -325.64944 0 Loop time of 0.674788 on 1 procs for 461 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 = -325.649255532 -325.649438749 -325.649438749 Force two-norm initial, final = 0.236339 6.63687e-05 Force max component initial, final = 0.217349 3.05331e-05 Final line search alpha, max atom move = 1 3.05331e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55599 | 0.55599 | 0.55599 | 0.0 | 82.39 Neigh | 0.032479 | 0.032479 | 0.032479 | 0.0 | 4.81 Comm | 0.023409 | 0.023409 | 0.023409 | 0.0 | 3.47 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.14 Other | | 0.06184 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120229 -325.69401 -325.69401 -79.791764 112.91662 8.0775553 -360.36947 -325.69401 0 120300 -325.69474 -325.69474 -8.4578886 -2.0463546 -8.8840953 -14.443216 -325.69474 0 120400 -325.69475 -325.69475 -1.1452915 -0.55581652 -1.1982317 -1.6818262 -325.69475 0 120500 -325.69475 -325.69475 0.092277895 0.25057908 0.065778019 -0.039523416 -325.69475 0 120600 -325.69475 -325.69475 0.01258959 0.065681322 -0.042720763 0.01480821 -325.69475 0 120700 -325.69475 -325.69475 0.00035355701 0.0006314866 0.00059288588 -0.00016370145 -325.69475 0 120774 -325.69475 -325.69475 1.6138213e-05 5.955647e-05 0.00014045699 -0.00015159882 -325.69475 0 Loop time of 0.804878 on 1 procs for 545 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 = -325.694009871 -325.694753821 -325.694753821 Force two-norm initial, final = 0.487383 2.69566e-07 Force max component initial, final = 0.450476 1.89509e-07 Final line search alpha, max atom move = 1 1.89509e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65569 | 0.65569 | 0.65569 | 0.0 | 81.46 Neigh | 0.0468 | 0.0468 | 0.0468 | 0.0 | 5.81 Comm | 0.028347 | 0.028347 | 0.028347 | 0.0 | 3.52 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.13 Other | | 0.07286 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 66 Dangerous builds = 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 : 120774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120774 -325.76228 -325.76228 -86.919098 207.05147 20.497867 -488.30663 -325.76228 0 120800 -325.76361 -325.76361 -13.522611 -67.210682 -23.383589 50.026437 -325.76361 0 120900 -325.76376 -325.76376 -21.204209 -25.230974 -34.181761 -4.1998935 -325.76376 0 121000 -325.76378 -325.76378 -0.56016082 0.4252297 -2.4585515 0.35283931 -325.76378 0 121100 -325.76378 -325.76378 0.78184726 0.37337433 1.5247548 0.44741268 -325.76378 0 121200 -325.76378 -325.76378 -0.14027501 -0.13788566 -0.12544351 -0.15749586 -325.76378 0 121300 -325.76378 -325.76378 0.0029727411 0.0095749839 -0.011243553 0.010586793 -325.76378 0 121400 -325.76378 -325.76378 -0.0014744406 -0.0013924364 -0.0011328008 -0.0018980847 -325.76378 0 121478 -325.76378 -325.76378 -2.849365e-05 -0.00032058695 0.0002050495 3.0056498e-05 -325.76378 0 Loop time of 1.11191 on 1 procs for 704 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 = -325.762275575 -325.763777144 -325.763777144 Force two-norm initial, final = 0.686252 4.83632e-07 Force max component initial, final = 0.610331 4.00603e-07 Final line search alpha, max atom move = 1 4.00603e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84657 | 0.84657 | 0.84657 | 0.0 | 76.14 Neigh | 0.12718 | 0.12718 | 0.12718 | 0.0 | 11.44 Comm | 0.042341 | 0.042341 | 0.042341 | 0.0 | 3.81 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0013721 | 0.0013721 | 0.0013721 | 0.0 | 0.12 Other | | 0.09424 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 180 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121478 -325.85372 -325.85372 -92.944837 295.68246 32.232666 -606.74963 -325.85372 0 121500 -325.85593 -325.85593 22.68758 44.202066 19.630466 4.2302088 -325.85593 0 121600 -325.85621 -325.85621 -2.9077074 -4.9305506 -0.9911618 -2.8014097 -325.85621 0 121700 -325.85622 -325.85622 -0.090292074 0.50462785 -0.73927076 -0.036233315 -325.85622 0 121800 -325.85622 -325.85622 0.56489774 -0.2604625 1.2814129 0.67374287 -325.85622 0 121900 -325.85622 -325.85622 -0.8190577 -0.47452604 -0.55597027 -1.4266768 -325.85622 0 122000 -325.85622 -325.85622 0.022655888 0.0099537675 -0.028003432 0.086017327 -325.85622 0 122006 -325.85622 -325.85622 0.014142759 0.020171607 0.012313432 0.0099432401 -325.85622 0 Loop time of 0.810367 on 1 procs for 528 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 = -325.853718087 -325.856221246 -325.856221246 Force two-norm initial, final = 0.874679 3.5656e-05 Force max component initial, final = 0.758266 2.52009e-05 Final line search alpha, max atom move = 1 2.52009e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63741 | 0.63741 | 0.63741 | 0.0 | 78.66 Neigh | 0.070658 | 0.070658 | 0.070658 | 0.0 | 8.72 Comm | 0.029757 | 0.029757 | 0.029757 | 0.0 | 3.67 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.13 Other | | 0.07133 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 99 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122006 -325.96738 -325.96738 -164.07416 285.92481 37.471611 -815.6189 -325.96738 0 122100 -325.97164 -325.97164 24.297361 37.559875 31.45875 3.8734588 -325.97164 0 122200 -325.97176 -325.97176 4.7047692 8.5533703 3.3091299 2.2518076 -325.97176 0 122300 -325.97177 -325.97177 1.9744447 2.9369695 1.9462849 1.0400796 -325.97177 0 122400 -325.97177 -325.97177 0.22670208 0.27368326 0.22718005 0.17924291 -325.97177 0 122500 -325.97177 -325.97177 0.19397127 0.35217485 -0.22528384 0.45502279 -325.97177 0 122600 -325.97177 -325.97177 0.0088220978 0.0077977291 0.0010844146 0.01758415 -325.97177 0 122700 -325.97177 -325.97177 0.00042713077 0.0001319507 -3.8268054e-05 0.0011877097 -325.97177 0 122718 -325.97177 -325.97177 7.2899602e-06 -1.3943739e-05 2.7193135e-05 8.6204844e-06 -325.97177 0 Loop time of 1.11166 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 = energy tolerance Energy initial, next-to-last, final = -325.967380908 -325.971767571 -325.971767571 Force two-norm initial, final = 1.11779 4.23851e-07 Force max component initial, final = 1.01913 1.41069e-07 Final line search alpha, max atom move = 1 1.41069e-07 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8596 | 0.8596 | 0.8596 | 0.0 | 77.33 Neigh | 0.11321 | 0.11321 | 0.11321 | 0.0 | 10.18 Comm | 0.041669 | 0.041669 | 0.041669 | 0.0 | 3.75 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.02 Modify | 0.00141 | 0.00141 | 0.00141 | 0.0 | 0.13 Other | | 0.09554 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 161 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122718 -326.10178 -326.10178 -178.89466 345.17294 61.945825 -943.80275 -326.10178 0 122800 -326.10738 -326.10738 -11.443848 3.7033341 -11.567778 -26.467101 -326.10738 0 122900 -326.10748 -326.10748 -0.81791842 -8.361813 -6.9379639 12.846022 -326.10748 0 123000 -326.1075 -326.1075 2.2615865 2.4822167 2.3264468 1.9760961 -326.1075 0 123100 -326.1075 -326.1075 0.35913985 1.0058504 0.54177094 -0.47020182 -326.1075 0 123200 -326.1075 -326.1075 -0.016840441 -0.057125455 0.085489267 -0.078885134 -326.1075 0 123300 -326.1075 -326.1075 -0.00031633632 -0.00039151949 -0.00068418789 0.00012669841 -326.1075 0 123400 -326.1075 -326.1075 -0.00010696542 -3.32452e-05 -0.00026248753 -2.5163521e-05 -326.1075 0 123500 -326.1075 -326.1075 1.2208182e-08 -7.2624692e-09 -6.2358348e-08 1.0624536e-07 -326.1075 0 123568 -326.1075 -326.1075 -4.09849e-09 -4.1569676e-09 -3.3852034e-09 -4.7532991e-09 -326.1075 0 Loop time of 1.29778 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.10178109 -326.107502646 -326.107502646 Force two-norm initial, final = 1.30013 1.28103e-11 Force max component initial, final = 1.17897 5.93832e-12 Final line search alpha, max atom move = 1 5.93832e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0175 | 1.0175 | 1.0175 | 0.0 | 78.40 Neigh | 0.11735 | 0.11735 | 0.11735 | 0.0 | 9.04 Comm | 0.047702 | 0.047702 | 0.047702 | 0.0 | 3.68 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0015943 | 0.0015943 | 0.0015943 | 0.0 | 0.12 Other | | 0.1135 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 167 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123568 -326.25344 -326.25344 -221.68417 341.76275 86.117546 -1092.9328 -326.25344 0 123600 -326.26022 -326.26022 -39.777774 -46.370355 -62.500318 -10.46265 -326.26022 0 123700 -326.26084 -326.26084 1.1615128 1.2479587 1.9032911 0.33328852 -326.26084 0 123800 -326.26085 -326.26085 -0.5249534 0.37866467 -0.71537969 -1.2381452 -326.26085 0 123900 -326.26085 -326.26085 0.32281018 0.1580187 0.54685504 0.2635568 -326.26085 0 124000 -326.26085 -326.26085 0.12664118 -0.11243743 0.50819104 -0.015830063 -326.26085 0 124100 -326.26085 -326.26085 0.0079152185 0.013549879 0.001343807 0.0088519691 -326.26085 0 124200 -326.26085 -326.26085 0.00027183165 0.00011174608 0.00043391239 0.00026983646 -326.26085 0 124300 -326.26085 -326.26085 2.8469535e-07 -3.4255004e-07 9.1235818e-07 2.8427792e-07 -326.26085 0 124400 -326.26085 -326.26085 8.9202896e-08 2.5321462e-08 1.1593632e-07 1.263509e-07 -326.26085 0 124500 -326.26085 -326.26085 1.4983479e-10 4.7877348e-09 -9.1826894e-09 4.8444589e-09 -326.26085 0 124542 -326.26085 -326.26085 6.7766407e-09 2.1827981e-08 -7.4306826e-09 5.9326238e-09 -326.26085 0 Loop time of 1.41608 on 1 procs for 974 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.25344322 -326.26084771 -326.26084771 Force two-norm initial, final = 1.48113 2.98058e-11 Force max component initial, final = 1.36486 2.72442e-11 Final line search alpha, max atom move = 1 2.72442e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1637 | 1.1637 | 1.1637 | 0.0 | 82.18 Neigh | 0.071469 | 0.071469 | 0.071469 | 0.0 | 5.05 Comm | 0.049283 | 0.049283 | 0.049283 | 0.0 | 3.48 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.02 Modify | 0.0018604 | 0.0018604 | 0.0018604 | 0.0 | 0.13 Other | | 0.1295 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124542 -326.41823 -326.41823 -255.45826 304.28414 98.379818 -1169.0388 -326.41823 0 124600 -326.42673 -326.42673 -18.650902 -22.891206 -98.483016 65.421515 -326.42673 0 124700 -326.42698 -326.42698 1.6220429 1.2120757 3.660085 -0.0060320111 -326.42698 0 124800 -326.42698 -326.42698 9.4584402e-05 -0.083770498 -0.15085607 0.23491032 -326.42698 0 124900 -326.42698 -326.42698 -3.1467103e-06 0.016626289 -0.024860564 0.0082248346 -326.42698 0 125000 -326.42698 -326.42698 3.5930243e-05 0.00023641803 0.00027021648 -0.00039884378 -326.42698 0 125100 -326.42698 -326.42698 -9.194846e-09 -6.766917e-07 -6.4416572e-07 1.2932729e-06 -326.42698 0 125185 -326.42698 -326.42698 -3.5559185e-08 -4.2685313e-08 -6.3719229e-08 -2.7301245e-10 -326.42698 0 Loop time of 0.942495 on 1 procs for 643 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.418227279 -326.426978117 -326.426978117 Force two-norm initial, final = 1.56535 1.91414e-10 Force max component initial, final = 1.45944 7.95231e-11 Final line search alpha, max atom move = 1 7.95231e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77255 | 0.77255 | 0.77255 | 0.0 | 81.97 Neigh | 0.049023 | 0.049023 | 0.049023 | 0.0 | 5.20 Comm | 0.033077 | 0.033077 | 0.033077 | 0.0 | 3.51 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.0012403 | 0.0012403 | 0.0012403 | 0.0 | 0.13 Other | | 0.08644 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 70 Dangerous builds = 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 : 125185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125185 -326.59105 -326.59105 -246.80545 312.57261 136.59354 -1189.5825 -326.59105 0 125200 -326.59857 -326.59857 -49.913564 -42.783909 -318.94723 211.99045 -326.59857 0 125300 -326.60033 -326.60033 9.3586722 0.30182822 9.6789978 18.095191 -326.60033 0 125400 -326.60039 -326.60039 -0.18183872 -0.74624752 -0.17001988 0.37075125 -326.60039 0 125500 -326.60039 -326.60039 0.26180123 0.0090742415 -0.31470558 1.091035 -326.60039 0 125600 -326.60039 -326.60039 0.037999639 0.045957171 0.029184112 0.038857634 -326.60039 0 125700 -326.60039 -326.60039 0.017358056 0.015814609 0.031391576 0.0048679837 -326.60039 0 125800 -326.60039 -326.60039 0.034602207 0.041359378 0.030532677 0.031914566 -326.60039 0 125900 -326.60039 -326.60039 -0.007399797 -0.0026404579 0.017647534 -0.037206467 -326.60039 0 126000 -326.60039 -326.60039 -9.9426622e-07 0.00019264117 -0.00014274324 -5.2880724e-05 -326.60039 0 126064 -326.60039 -326.60039 4.4096325e-05 -8.6181157e-05 -1.7492294e-05 0.00023596243 -326.60039 0 Loop time of 1.29197 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.591051908 -326.600392056 -326.600392056 Force two-norm initial, final = 1.5989 3.15408e-07 Force max component initial, final = 1.48454 2.94528e-07 Final line search alpha, max atom move = 1 2.94528e-07 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0512 | 1.0512 | 1.0512 | 0.0 | 81.36 Neigh | 0.07527 | 0.07527 | 0.07527 | 0.0 | 5.83 Comm | 0.045855 | 0.045855 | 0.045855 | 0.0 | 3.55 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.02 Modify | 0.0017321 | 0.0017321 | 0.0017321 | 0.0 | 0.13 Other | | 0.1177 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126064 -326.76496 -326.76496 -278.41577 188.45785 159.80854 -1183.5137 -326.76496 0 126100 -326.77374 -326.77374 19.420641 -184.41745 -80.522544 323.20192 -326.77374 0 126200 -326.7748 -326.7748 -1.3446021 5.2128059 -2.0727392 -7.1738731 -326.7748 0 126300 -326.77484 -326.77484 2.0878725 2.0384371 2.4354665 1.7897139 -326.77484 0 126400 -326.77484 -326.77484 0.33267319 1.4439626 0.58236758 -1.0283106 -326.77484 0 126500 -326.77484 -326.77484 0.024331504 0.031288791 -0.25178343 0.29348915 -326.77484 0 126600 -326.77484 -326.77484 -0.012310535 -0.010743768 0.0037759833 -0.02996382 -326.77484 0 126681 -326.77484 -326.77484 -0.0067206892 -0.0059881313 0.0080997699 -0.022273706 -326.77484 0 Loop time of 0.9807 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.764963137 -326.774840052 -326.774840052 Force two-norm initial, final = 1.56474 3.13742e-05 Force max component initial, final = 1.47643 2.7791e-05 Final line search alpha, max atom move = 1 2.7791e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74451 | 0.74451 | 0.74451 | 0.0 | 75.92 Neigh | 0.11312 | 0.11312 | 0.11312 | 0.0 | 11.53 Comm | 0.038595 | 0.038595 | 0.038595 | 0.0 | 3.94 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.12 Other | | 0.08307 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4327 ave 4327 max 4327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 162 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126681 -326.9336 -326.9336 -300.42481 22.51595 202.78476 -1126.5751 -326.9336 0 126700 -326.94133 -326.94133 93.280725 231.48042 -145.72978 194.09153 -326.94133 0 126800 -326.94276 -326.94276 1.1822943 -5.6541685 -9.6658729 18.866924 -326.94276 0 126900 -326.94276 -326.94276 0.18008105 0.26884653 1.8676953 -1.5962986 -326.94276 0 127000 -326.94277 -326.94277 -0.36635218 -0.39786165 -0.37711339 -0.32408149 -326.94277 0 127100 -326.94277 -326.94277 -0.6164269 -0.91258986 0.11169408 -1.0483849 -326.94277 0 127200 -326.94277 -326.94277 -0.004491444 0.0027370598 -0.0037309476 -0.012480444 -326.94277 0 127300 -326.94277 -326.94277 0.0044356207 0.0062879132 0.0039561115 0.0030628375 -326.94277 0 127400 -326.94277 -326.94277 0.00010978253 -0.0033815707 0.0029480608 0.00076285747 -326.94277 0 127406 -326.94277 -326.94277 2.10408e-06 5.948842e-05 -4.7794429e-05 -5.381751e-06 -326.94277 0 Loop time of 1.06782 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.933602934 -326.94276599 -326.94276599 Force two-norm initial, final = 1.48259 5.31011e-07 Force max component initial, final = 1.40481 1.00984e-07 Final line search alpha, max atom move = 1 1.00984e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87261 | 0.87261 | 0.87261 | 0.0 | 81.72 Neigh | 0.058651 | 0.058651 | 0.058651 | 0.0 | 5.49 Comm | 0.037573 | 0.037573 | 0.037573 | 0.0 | 3.52 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.03 Modify | 0.0014181 | 0.0014181 | 0.0014181 | 0.0 | 0.13 Other | | 0.09731 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127406 -327.08651 -327.08651 -257.21313 -43.325886 255.39467 -983.70819 -327.08651 0 127500 -327.09322 -327.09322 5.4629514 -7.8580965 3.0085496 21.238401 -327.09322 0 127600 -327.0933 -327.0933 -2.6470788 -1.6565804 -3.6523647 -2.6322914 -327.0933 0 127700 -327.0933 -327.0933 0.31906424 2.6819005 1.2184297 -2.9431375 -327.0933 0 127800 -327.0933 -327.0933 -0.55536656 -1.0074908 -0.3964207 -0.2621882 -327.0933 0 127900 -327.0933 -327.0933 -0.31794266 -0.33582875 0.15407133 -0.77207055 -327.0933 0 128000 -327.0933 -327.0933 -0.056458453 -0.092748197 -0.092878158 0.016250997 -327.0933 0 128100 -327.0933 -327.0933 -0.19194085 0.14750327 -0.43584822 -0.28747759 -327.0933 0 128200 -327.0933 -327.0933 0.0071583016 0.039264169 -0.017241356 -0.00054790853 -327.0933 0 128300 -327.0933 -327.0933 0.02385716 -0.014997629 0.05123799 0.035331119 -327.0933 0 128400 -327.0933 -327.0933 -0.0002546484 -0.0043213269 0.0026805435 0.0008768382 -327.0933 0 128471 -327.0933 -327.0933 9.5280204e-05 -0.0019403755 -0.00080941761 0.0030356337 -327.0933 0 Loop time of 1.54548 on 1 procs for 1065 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 = -327.086513646 -327.093297446 -327.093297446 Force two-norm initial, final = 1.31613 4.64464e-06 Force max component initial, final = 1.22616 3.78453e-06 Final line search alpha, max atom move = 1 3.78453e-06 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2777 | 1.2777 | 1.2777 | 0.0 | 82.67 Neigh | 0.069839 | 0.069839 | 0.069839 | 0.0 | 4.52 Comm | 0.053457 | 0.053457 | 0.053457 | 0.0 | 3.46 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.02 Modify | 0.002084 | 0.002084 | 0.002084 | 0.0 | 0.13 Other | | 0.1421 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128471 -327.2091 -327.2091 -192.00877 -115.80482 312.98528 -773.20678 -327.2091 0 128500 -327.21299 -327.21299 11.406166 -103.56628 35.502159 102.28261 -327.21299 0 128600 -327.21339 -327.21339 2.6081986 6.5844151 -3.001392 4.2415725 -327.21339 0 128700 -327.2134 -327.2134 -1.0434171 -4.5736378 1.0687172 0.37466936 -327.2134 0 128800 -327.2134 -327.2134 -0.23922725 -2.1099613 -1.1330196 2.5252992 -327.2134 0 128900 -327.21341 -327.21341 0.27349418 0.49750247 -0.4065252 0.72950526 -327.21341 0 129000 -327.21341 -327.21341 0.029057922 -0.23113225 -0.022537714 0.34084372 -327.21341 0 129100 -327.21341 -327.21341 -0.00018204416 0.0015973649 -0.0068331239 0.0046896265 -327.21341 0 129200 -327.21341 -327.21341 5.7858173e-06 0.00027412153 -0.00026715287 1.0388791e-05 -327.21341 0 129276 -327.21341 -327.21341 5.5485746e-08 -1.8549916e-06 3.2228382e-07 1.699165e-06 -327.21341 0 Loop time of 1.17649 on 1 procs for 805 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 = -327.209102244 -327.213405361 -327.213405361 Force two-norm initial, final = 1.08634 5.7218e-09 Force max component initial, final = 0.963502 2.3111e-09 Final line search alpha, max atom move = 1 2.3111e-09 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96105 | 0.96105 | 0.96105 | 0.0 | 81.69 Neigh | 0.06548 | 0.06548 | 0.06548 | 0.0 | 5.57 Comm | 0.041211 | 0.041211 | 0.041211 | 0.0 | 3.50 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0015397 | 0.0015397 | 0.0015397 | 0.0 | 0.13 Other | | 0.107 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129276 -327.29307 -327.29307 -131.16544 -231.88793 364.43862 -526.04701 -327.29307 0 129300 -327.29495 -327.29495 7.5414029 2.64286 23.466471 -3.4851223 -327.29495 0 129400 -327.29516 -327.29516 1.0140409 0.67282998 0.23449831 2.1347944 -327.29516 0 129500 -327.29516 -327.29516 1.5705241 2.0231959 -0.66517421 3.3535506 -327.29516 0 129600 -327.29516 -327.29516 -0.49082224 -0.4522512 -0.01944754 -1.000768 -327.29516 0 129700 -327.29516 -327.29516 0.76510379 0.97935284 0.89956423 0.41639431 -327.29516 0 129800 -327.29516 -327.29516 0.013772707 0.0056746441 0.013357651 0.022285826 -327.29516 0 129900 -327.29516 -327.29516 0.001901264 0.0036948904 0.0019281053 8.0796225e-05 -327.29516 0 129944 -327.29516 -327.29516 -0.00044912965 -0.0044575417 0.0010879894 0.0020221633 -327.29516 0 Loop time of 0.971327 on 1 procs for 668 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.293065714 -327.295157006 -327.295157006 Force two-norm initial, final = 0.869892 6.34536e-06 Force max component initial, final = 0.655377 5.55343e-06 Final line search alpha, max atom move = 1 5.55343e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80062 | 0.80062 | 0.80062 | 0.0 | 82.43 Neigh | 0.046821 | 0.046821 | 0.046821 | 0.0 | 4.82 Comm | 0.033622 | 0.033622 | 0.033622 | 0.0 | 3.46 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.0013041 | 0.0013041 | 0.0013041 | 0.0 | 0.13 Other | | 0.08877 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 66 Dangerous builds = 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 : 129944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129944 -327.33568 -327.33568 -32.835576 -251.7112 405.40705 -252.20258 -327.33568 0 130000 -327.33626 -327.33626 -1.7428306 -10.836715 13.600855 -7.9926321 -327.33626 0 130100 -327.33627 -327.33627 0.20540958 1.305844 1.5875335 -2.2771489 -327.33627 0 130200 -327.33627 -327.33627 2.1634353 2.6195005 2.5408266 1.3299786 -327.33627 0 130300 -327.33628 -327.33628 -0.11247634 0.089267272 0.39333174 -0.82002803 -327.33628 0 130400 -327.33628 -327.33628 0.037630274 0.066778433 0.026544076 0.019568314 -327.33628 0 130500 -327.33628 -327.33628 -0.00014095798 -0.0027557499 0.0015236333 0.00080924271 -327.33628 0 130599 -327.33628 -327.33628 2.1899666e-05 2.8699935e-05 -5.7795396e-06 4.2778602e-05 -327.33628 0 Loop time of 0.932944 on 1 procs for 655 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 = -327.335679433 -327.336275159 -327.336275159 Force two-norm initial, final = 0.67921 7.053e-08 Force max component initial, final = 0.505008 5.32938e-08 Final line search alpha, max atom move = 1 5.32938e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78066 | 0.78066 | 0.78066 | 0.0 | 83.68 Neigh | 0.032212 | 0.032212 | 0.032212 | 0.0 | 3.45 Comm | 0.031667 | 0.031667 | 0.031667 | 0.0 | 3.39 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.0012362 | 0.0012362 | 0.0012362 | 0.0 | 0.13 Other | | 0.08697 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130599 -327.34007 -327.34007 -41.175308 -453.08998 359.82121 -30.257159 -327.34007 0 130600 -327.34022 -327.34022 54.509874 56.056949 55.656851 51.815821 -327.34022 0 130700 -327.34026 -327.34026 -0.33373889 1.0973153 -1.3193966 -0.7791353 -327.34026 0 130800 -327.34026 -327.34026 0.0057023083 0.20508839 -0.04436052 -0.14362094 -327.34026 0 130900 -327.34026 -327.34026 -0.0016302052 -0.0013544296 -0.0022674857 -0.0012687001 -327.34026 0 130985 -327.34026 -327.34026 -0.00031227043 -0.00029131408 -0.00034244477 -0.00030305242 -327.34026 0 Loop time of 0.541625 on 1 procs for 386 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.340066737 -327.340259083 -327.340259083 Force two-norm initial, final = 0.722178 8.74863e-07 Force max component initial, final = 0.564387 4.26422e-07 Final line search alpha, max atom move = 1 4.26422e-07 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46276 | 0.46276 | 0.46276 | 0.0 | 85.44 Neigh | 0.0084391 | 0.0084391 | 0.0084391 | 0.0 | 1.56 Comm | 0.018004 | 0.018004 | 0.018004 | 0.0 | 3.32 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.14 Other | | 0.05156 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130985 -327.30207 -327.30207 62.670883 0.97860151 -60.603029 247.63708 -327.30207 0 131000 -327.30242 -327.30242 -10.189194 -12.969447 -15.645429 -1.9527056 -327.30242 0 131100 -327.3025 -327.3025 -1.1316785 3.0402776 -2.7660754 -3.6692377 -327.3025 0 131200 -327.3025 -327.3025 -0.21725712 0.89743008 -1.4255012 -0.12370026 -327.3025 0 131300 -327.3025 -327.3025 0.050529787 -0.0029340477 0.11006037 0.044463041 -327.3025 0 131400 -327.3025 -327.3025 0.0011385222 0.0018694997 0.0016463794 -0.00010031257 -327.3025 0 131500 -327.3025 -327.3025 5.1406143e-05 6.0709587e-05 4.4889903e-05 4.8618939e-05 -327.3025 0 131531 -327.3025 -327.3025 1.5191218e-06 -3.479496e-06 1.7358068e-06 6.3010547e-06 -327.3025 0 Loop time of 0.798092 on 1 procs for 546 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 = -327.302068099 -327.302501694 -327.302501694 Force two-norm initial, final = 0.330455 9.54236e-09 Force max component initial, final = 0.308454 7.84806e-09 Final line search alpha, max atom move = 1 7.84806e-09 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65558 | 0.65558 | 0.65558 | 0.0 | 82.14 Neigh | 0.041018 | 0.041018 | 0.041018 | 0.0 | 5.14 Comm | 0.027655 | 0.027655 | 0.027655 | 0.0 | 3.47 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.13 Other | | 0.07261 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 58 Dangerous builds = 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 : 131531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131531 -327.26683 -327.26683 57.460519 -468.10096 403.09896 237.38355 -327.26683 0 131600 -327.26739 -327.26739 -0.51218814 4.5621069 2.7650733 -8.8637447 -327.26739 0 131700 -327.26741 -327.26741 0.59914904 -1.2060516 -1.2416308 4.2451296 -327.26741 0 131800 -327.26741 -327.26741 0.049958973 0.14285796 0.038481741 -0.031462784 -327.26741 0 131900 -327.26741 -327.26741 0.05699976 -0.30714754 0.017617309 0.46052951 -327.26741 0 132000 -327.26741 -327.26741 -0.0034081515 0.028103079 -0.003430766 -0.034896767 -327.26741 0 132100 -327.26741 -327.26741 -7.7254921e-05 0.00069329001 -0.0046760582 0.0037510034 -327.26741 0 132179 -327.26741 -327.26741 -9.9371175e-06 3.201535e-05 7.6993148e-06 -6.9526017e-05 -327.26741 0 Loop time of 0.989033 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.26682795 -327.267409444 -327.267409444 Force two-norm initial, final = 0.829173 1.54895e-07 Force max component initial, final = 0.583098 8.66011e-08 Final line search alpha, max atom move = 1 8.66011e-08 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77862 | 0.77862 | 0.77862 | 0.0 | 78.73 Neigh | 0.086226 | 0.086226 | 0.086226 | 0.0 | 8.72 Comm | 0.036158 | 0.036158 | 0.036158 | 0.0 | 3.66 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0012579 | 0.0012579 | 0.0012579 | 0.0 | 0.13 Other | | 0.08658 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132179 -327.21063 -327.21063 93.187197 -477.43877 385.44707 371.5533 -327.21063 0 132200 -327.21165 -327.21165 14.926213 30.013029 8.8980165 5.8675933 -327.21165 0 132300 -327.21174 -327.21174 6.4587252 10.196172 1.5638773 7.6161262 -327.21174 0 132400 -327.21174 -327.21174 1.745092 1.3408076 2.4309253 1.4635431 -327.21174 0 132500 -327.21174 -327.21174 0.20558492 -0.47814397 0.82608872 0.26881002 -327.21174 0 132600 -327.21174 -327.21174 -0.16419486 -0.12850769 -0.19725684 -0.16682005 -327.21174 0 132700 -327.21174 -327.21174 -0.00037952328 0.0014847888 -0.0025351276 -8.8231038e-05 -327.21174 0 132800 -327.21174 -327.21174 -3.3274506e-06 5.6754338e-05 -5.6914863e-05 -9.8218268e-06 -327.21174 0 132900 -327.21174 -327.21174 -1.8369372e-07 7.6041512e-07 -1.9225076e-08 -1.2922712e-06 -327.21174 0 132929 -327.21174 -327.21174 -1.6421917e-07 -1.0854572e-07 -2.1317137e-07 -1.7094042e-07 -327.21174 0 Loop time of 1.0909 on 1 procs for 750 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 = -327.210633001 -327.211741319 -327.211741319 Force two-norm initial, final = 0.903993 3.70178e-10 Force max component initial, final = 0.594763 2.6551e-10 Final line search alpha, max atom move = 1 2.6551e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91084 | 0.91084 | 0.91084 | 0.0 | 83.49 Neigh | 0.039117 | 0.039117 | 0.039117 | 0.0 | 3.59 Comm | 0.037199 | 0.037199 | 0.037199 | 0.0 | 3.41 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.0014799 | 0.0014799 | 0.0014799 | 0.0 | 0.14 Other | | 0.102 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 54 Dangerous builds = 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 : 132929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132929 -327.14428 -327.14428 112.20044 -453.36556 350.90109 439.0658 -327.14428 0 133000 -327.14569 -327.14569 10.998119 34.663072 14.826945 -16.49566 -327.14569 0 133100 -327.1457 -327.1457 0.32773966 -0.1482286 0.60052223 0.53092534 -327.1457 0 133200 -327.1457 -327.1457 0.032394082 -0.19579789 -0.37769877 0.67067891 -327.1457 0 133300 -327.1457 -327.1457 0.046511115 0.036387877 0.025065171 0.078080295 -327.1457 0 133350 -327.1457 -327.1457 0.013781371 0.0013471552 -0.0084262399 0.048423198 -327.1457 0 Loop time of 0.627012 on 1 procs for 421 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 = -327.144281137 -327.14570292 -327.14570292 Force two-norm initial, final = 0.913775 6.29145e-05 Force max component initial, final = 0.564827 6.03228e-05 Final line search alpha, max atom move = 1 6.03228e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50992 | 0.50992 | 0.50992 | 0.0 | 81.33 Neigh | 0.037522 | 0.037522 | 0.037522 | 0.0 | 5.98 Comm | 0.022045 | 0.022045 | 0.022045 | 0.0 | 3.52 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.13 Other | | 0.05657 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 52 Dangerous builds = 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 : 133350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133350 -327.077 -327.077 115.78523 -401.70874 303.56662 445.49782 -327.077 0 133400 -327.07834 -327.07834 -12.091125 -15.09406 15.352098 -36.531412 -327.07834 0 133500 -327.0784 -327.0784 5.8550514 2.7671347 4.9941349 9.8038846 -327.0784 0 133600 -327.0784 -327.0784 -0.05098107 -0.15261709 -0.079608009 0.079281893 -327.0784 0 133700 -327.0784 -327.0784 0.0092135366 0.0093337725 0.024334923 -0.006028086 -327.0784 0 133800 -327.0784 -327.0784 -2.6508462e-05 0.00093208467 -0.00077871077 -0.00023289929 -327.0784 0 133900 -327.0784 -327.0784 5.09791e-06 -4.2070537e-05 5.4412916e-07 5.6820138e-05 -327.0784 0 133988 -327.0784 -327.0784 -4.7248636e-07 7.3315276e-08 -8.0553603e-07 -6.8523834e-07 -327.0784 0 Loop time of 0.918857 on 1 procs for 638 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.07700347 -327.078403237 -327.078403237 Force two-norm initial, final = 0.85305 3.82815e-09 Force max component initial, final = 0.555089 1.00363e-09 Final line search alpha, max atom move = 1 1.00363e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77183 | 0.77183 | 0.77183 | 0.0 | 84.00 Neigh | 0.029869 | 0.029869 | 0.029869 | 0.0 | 3.25 Comm | 0.030863 | 0.030863 | 0.030863 | 0.0 | 3.36 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.0012457 | 0.0012457 | 0.0012457 | 0.0 | 0.14 Other | | 0.08484 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 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 : 133988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133988 -327.01637 -327.01637 122.86171 -307.17616 268.46862 407.29267 -327.01637 0 134000 -327.01727 -327.01727 53.400634 71.555727 22.049039 66.597137 -327.01727 0 134100 -327.0175 -327.0175 -3.9498743 1.9670624 -6.6188908 -7.1977944 -327.0175 0 134200 -327.01751 -327.01751 -0.19961023 0.36735536 -0.7333142 -0.23287183 -327.01751 0 134300 -327.01751 -327.01751 -0.25503033 0.63791531 -0.70393146 -0.69907484 -327.01751 0 134400 -327.01751 -327.01751 -0.016715877 0.016707958 -0.038144897 -0.028710693 -327.01751 0 134500 -327.01751 -327.01751 0.0037926906 -0.0073751186 0.013626543 0.005126647 -327.01751 0 134551 -327.01751 -327.01751 0.0056555482 0.00044482056 0.013504185 0.0030176392 -327.01751 0 Loop time of 0.828189 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.016373563 -327.017506696 -327.017506696 Force two-norm initial, final = 0.733084 1.80143e-05 Force max component initial, final = 0.507546 1.68278e-05 Final line search alpha, max atom move = 1 1.68278e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67827 | 0.67827 | 0.67827 | 0.0 | 81.90 Neigh | 0.045272 | 0.045272 | 0.045272 | 0.0 | 5.47 Comm | 0.028713 | 0.028713 | 0.028713 | 0.0 | 3.47 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.13 Other | | 0.07469 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 134551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134551 -326.96868 -326.96868 135.11095 -189.78623 224.05493 371.06414 -326.96868 0 134600 -326.96943 -326.96943 8.2696085 9.5322389 1.5370448 13.739542 -326.96943 0 134700 -326.96949 -326.96949 0.72107373 1.01583 1.6599142 -0.51252311 -326.96949 0 134800 -326.96949 -326.96949 0.049138869 0.2035298 -0.083721575 0.027608384 -326.96949 0 134900 -326.96949 -326.96949 0.040542828 -0.010960362 0.16934855 -0.036759704 -326.96949 0 135000 -326.96949 -326.96949 -6.3031161e-05 1.0948059e-06 -6.8134257e-05 -0.00012205403 -326.96949 0 135047 -326.96949 -326.96949 1.0136532e-06 -8.8032378e-06 -4.5070558e-06 1.6351253e-05 -326.96949 0 Loop time of 0.735712 on 1 procs for 496 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.968675997 -326.969488485 -326.969488485 Force two-norm initial, final = 0.601776 2.40748e-08 Force max component initial, final = 0.462459 2.03783e-08 Final line search alpha, max atom move = 1 2.03783e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59747 | 0.59747 | 0.59747 | 0.0 | 81.21 Neigh | 0.045024 | 0.045024 | 0.045024 | 0.0 | 6.12 Comm | 0.025778 | 0.025778 | 0.025778 | 0.0 | 3.50 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.13 Other | | 0.06631 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135047 -326.93713 -326.93713 90.869045 -118.04496 136.8341 253.81799 -326.93713 0 135100 -326.93749 -326.93749 -6.579439 -7.3514732 -11.194566 -1.1922784 -326.93749 0 135200 -326.93751 -326.93751 0.56156372 0.056773591 1.3340428 0.29387482 -326.93751 0 135300 -326.93751 -326.93751 -0.8410926 -1.7860498 -0.5353688 -0.20185926 -326.93751 0 135400 -326.93751 -326.93751 0.13527529 -0.13873179 0.83269108 -0.28813342 -326.93751 0 135500 -326.93751 -326.93751 0.098210444 0.11032394 0.03672388 0.14758351 -326.93751 0 135600 -326.93751 -326.93751 0.013360185 0.0017009812 0.024830602 0.013548973 -326.93751 0 135678 -326.93751 -326.93751 0.0050209057 0.021419381 0.015357812 -0.021714476 -326.93751 0 Loop time of 1.09369 on 1 procs for 631 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 = -326.937128192 -326.937509166 -326.937509166 Force two-norm initial, final = 0.396357 4.35547e-05 Force max component initial, final = 0.316379 2.70663e-05 Final line search alpha, max atom move = 1 2.70663e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93719 | 0.93719 | 0.93719 | 0.0 | 85.69 Neigh | 0.029809 | 0.029809 | 0.029809 | 0.0 | 2.73 Comm | 0.030615 | 0.030615 | 0.030615 | 0.0 | 2.80 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.11 Other | | 0.09466 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 42 Dangerous builds = 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 : 135678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135678 -326.92421 -326.92421 -9.3169272 -108.60436 12.322172 68.331407 -326.92421 0 135700 -326.92425 -326.92425 -8.9221699 -3.8335087 -17.419117 -5.5138839 -326.92425 0 135800 -326.92425 -326.92425 -0.92741398 -1.9141392 0.66604815 -1.5341509 -326.92425 0 135900 -326.92425 -326.92425 -0.7243272 -1.3583795 0.62392403 -1.4385261 -326.92425 0 136000 -326.92425 -326.92425 -0.012481247 -0.011998966 0.55977145 -0.58521623 -326.92425 0 136100 -326.92425 -326.92425 0.079960991 0.09449092 0.17627221 -0.030880154 -326.92425 0 136119 -326.92425 -326.92425 0.02450993 0.053572043 0.0079971425 0.011960604 -326.92425 0 Loop time of 0.673663 on 1 procs for 441 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 = -326.92421254 -326.924253326 -326.924253326 Force two-norm initial, final = 0.162866 7.25914e-05 Force max component initial, final = 0.135386 6.67864e-05 Final line search alpha, max atom move = 1 6.67864e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55712 | 0.55712 | 0.55712 | 0.0 | 82.70 Neigh | 0.025256 | 0.025256 | 0.025256 | 0.0 | 3.75 Comm | 0.020733 | 0.020733 | 0.020733 | 0.0 | 3.08 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.13 Other | | 0.06956 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 20 Dangerous builds = 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 : 136119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136119 -326.9309 -326.9309 41.153806 108.33937 7.4635415 7.6585028 -326.9309 0 136200 -326.93091 -326.93091 1.1350012 1.3056175 0.42313731 1.6762487 -326.93091 0 136300 -326.93091 -326.93091 0.0027851309 0.0060494501 0.0035535516 -0.0012476089 -326.93091 0 136321 -326.93091 -326.93091 -0.01449207 -0.042222026 -0.0019549521 0.00070076723 -326.93091 0 Loop time of 0.280163 on 1 procs for 202 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.93089548 -326.930906026 -326.930906026 Force two-norm initial, final = 0.13655 5.7201e-05 Force max component initial, final = 0.135055 5.26326e-05 Final line search alpha, max atom move = 1 5.26326e-05 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24243 | 0.24243 | 0.24243 | 0.0 | 86.53 Neigh | 0.0014267 | 0.0014267 | 0.0014267 | 0.0 | 0.51 Comm | 0.0090122 | 0.0090122 | 0.0090122 | 0.0 | 3.22 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.14 Other | | 0.02685 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 136321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136321 -326.95662 -326.95662 8.2465947 201.24257 -60.24573 -116.25706 -326.95662 0 136400 -326.9568 -326.9568 1.2462359 4.2827176 0.44730152 -0.99131153 -326.9568 0 136500 -326.95681 -326.95681 3.7907514 3.1623641 3.3365121 4.8733779 -326.95681 0 136600 -326.95681 -326.95681 0.025052356 -0.014261586 0.063914113 0.02550454 -326.95681 0 136700 -326.95681 -326.95681 -0.10898607 -0.13108192 -0.10343299 -0.092443311 -326.95681 0 136800 -326.95681 -326.95681 1.1249782e-06 0.00014616075 -4.9229479e-06 -0.00013786286 -326.95681 0 136883 -326.95681 -326.95681 -5.4723393e-08 7.742035e-06 5.1641284e-06 -1.3070334e-05 -326.95681 0 Loop time of 0.806972 on 1 procs for 562 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.956624604 -326.95680686 -326.95680686 Force two-norm initial, final = 0.305186 3.11542e-08 Force max component initial, final = 0.250877 1.6295e-08 Final line search alpha, max atom move = 1 1.6295e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67875 | 0.67875 | 0.67875 | 0.0 | 84.11 Neigh | 0.024031 | 0.024031 | 0.024031 | 0.0 | 2.98 Comm | 0.027264 | 0.027264 | 0.027264 | 0.0 | 3.38 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.14 Other | | 0.07565 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 136883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136883 -326.99815 -326.99815 -68.720715 225.6575 -153.64601 -278.17363 -326.99815 0 136900 -326.99863 -326.99863 -4.6738983 -4.5430184 -21.136276 11.657599 -326.99863 0 137000 -326.99871 -326.99871 -4.5956766 -3.50927 -1.9812102 -8.2965496 -326.99871 0 137100 -326.99871 -326.99871 0.22133942 1.581046 -0.015229354 -0.90179839 -326.99871 0 137200 -326.99871 -326.99871 -0.30594728 -0.41008874 0.37223606 -0.87998917 -326.99871 0 137300 -326.99871 -326.99871 0.045128892 0.093178454 -0.034775547 0.07698377 -326.99871 0 137400 -326.99871 -326.99871 0.0094797544 -0.0065833026 0.031157963 0.0038646027 -326.99871 0 137446 -326.99871 -326.99871 0.015881097 0.0050685398 0.025923348 0.016651404 -326.99871 0 Loop time of 0.82414 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.998151869 -326.998714316 -326.998714316 Force two-norm initial, final = 0.496481 4.77852e-05 Force max component initial, final = 0.346783 3.23176e-05 Final line search alpha, max atom move = 1 3.23176e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67986 | 0.67986 | 0.67986 | 0.0 | 82.49 Neigh | 0.03966 | 0.03966 | 0.03966 | 0.0 | 4.81 Comm | 0.028221 | 0.028221 | 0.028221 | 0.0 | 3.42 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.13 Other | | 0.07512 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 137446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137446 -327.0526 -327.0526 -157.32803 243.38957 -293.95028 -421.42338 -327.0526 0 137500 -327.05373 -327.05373 1.4644603 -26.005462 21.838477 8.5603659 -327.05373 0 137600 -327.05378 -327.05378 0.54801833 0.82225376 1.4482559 -0.62645465 -327.05378 0 137700 -327.05378 -327.05378 -0.62847536 -1.565778 -0.62107429 0.30142624 -327.05378 0 137800 -327.05378 -327.05378 0.020183507 -0.0090944681 0.1121548 -0.042509814 -327.05378 0 137900 -327.05378 -327.05378 -0.34078637 -0.19188286 -0.33309507 -0.49738117 -327.05378 0 138000 -327.05378 -327.05378 0.019417881 0.23044345 -0.0066868482 -0.16550295 -327.05378 0 138100 -327.05378 -327.05378 0.010815545 0.013564245 -0.00027636215 0.019158753 -327.05378 0 138200 -327.05378 -327.05378 -0.018693532 -0.010852517 -0.014181586 -0.031046495 -327.05378 0 138246 -327.05378 -327.05378 0.00180659 -0.0083360112 0.01345168 0.00030410137 -327.05378 0 Loop time of 1.1396 on 1 procs for 800 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.052602836 -327.053777446 -327.053777446 Force two-norm initial, final = 0.72271 1.97856e-05 Force max component initial, final = 0.525325 1.6768e-05 Final line search alpha, max atom move = 1 1.6768e-05 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96106 | 0.96106 | 0.96106 | 0.0 | 84.33 Neigh | 0.032576 | 0.032576 | 0.032576 | 0.0 | 2.86 Comm | 0.03799 | 0.03799 | 0.03799 | 0.0 | 3.33 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0015023 | 0.0015023 | 0.0015023 | 0.0 | 0.13 Other | | 0.1062 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 138246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138246 -327.11578 -327.11578 -102.77757 369.08917 -264.99764 -412.42425 -327.11578 0 138300 -327.11703 -327.11703 1.547308 -9.5973088 17.486642 -3.2474098 -327.11703 0 138400 -327.11707 -327.11707 2.9099253 0.72271832 1.6859096 6.3211481 -327.11707 0 138500 -327.11707 -327.11707 -0.41118483 1.3913163 -1.3009209 -1.3239499 -327.11707 0 138600 -327.11707 -327.11707 0.044641786 1.8971182e-05 -0.021467459 0.15537385 -327.11707 0 138700 -327.11707 -327.11707 -0.011112185 -0.012068975 -0.0058680357 -0.015399544 -327.11707 0 138729 -327.11707 -327.11707 0.0078851705 0.0061196216 0.0017028616 0.015833028 -327.11707 0 Loop time of 0.727499 on 1 procs for 483 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.115777556 -327.117071827 -327.117071827 Force two-norm initial, final = 0.779622 3.08358e-05 Force max component initial, final = 0.514022 1.97351e-05 Final line search alpha, max atom move = 1 1.97351e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58368 | 0.58368 | 0.58368 | 0.0 | 80.23 Neigh | 0.052412 | 0.052412 | 0.052412 | 0.0 | 7.20 Comm | 0.025794 | 0.025794 | 0.025794 | 0.0 | 3.55 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.13 Other | | 0.06455 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138729 -327.1794 -327.1794 -68.422674 440.47338 -278.19548 -367.54593 -327.1794 0 138800 -327.18058 -327.18058 11.175598 19.246689 -1.2199745 15.500081 -327.18058 0 138900 -327.18061 -327.18061 -2.9585304 6.7813274 -4.9631336 -10.693785 -327.18061 0 139000 -327.18062 -327.18062 0.52086231 0.62118242 1.4181956 -0.47679112 -327.18062 0 139100 -327.18062 -327.18062 0.17163974 0.28736027 0.11396831 0.11359065 -327.18062 0 139200 -327.18062 -327.18062 -0.10953326 -0.082434391 -0.10043135 -0.14573404 -327.18062 0 139300 -327.18062 -327.18062 -0.011504129 -0.00352142 -0.0039393707 -0.027051595 -327.18062 0 139400 -327.18062 -327.18062 -0.000495601 -0.0012802126 0.0034358572 -0.0036424476 -327.18062 0 139500 -327.18062 -327.18062 1.6391977e-05 1.7200044e-05 1.6079396e-05 1.5896491e-05 -327.18062 0 139583 -327.18062 -327.18062 4.3979257e-09 7.2705313e-09 6.3543302e-09 -4.3108435e-10 -327.18062 0 Loop time of 1.25214 on 1 procs for 854 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.179403807 -327.180621083 -327.180621083 Force two-norm initial, final = 0.808328 2.06718e-11 Force max component initial, final = 0.54892 9.05678e-12 Final line search alpha, max atom move = 1 9.05678e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0299 | 1.0299 | 1.0299 | 0.0 | 82.25 Neigh | 0.063318 | 0.063318 | 0.063318 | 0.0 | 5.06 Comm | 0.043322 | 0.043322 | 0.043322 | 0.0 | 3.46 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.0016186 | 0.0016186 | 0.0016186 | 0.0 | 0.13 Other | | 0.1138 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139583 -327.23474 -327.23474 -87.674647 415.86249 -316.44662 -362.43981 -327.23474 0 139600 -327.23567 -327.23567 -16.974762 -0.94090123 -19.309266 -30.674119 -327.23567 0 139700 -327.23583 -327.23583 -0.32014539 -2.4642571 3.5385974 -2.0347765 -327.23583 0 139800 -327.23583 -327.23583 0.30528174 1.4712274 0.28273717 -0.83811938 -327.23583 0 139900 -327.23583 -327.23583 0.0097217971 0.040550382 -0.015858896 0.0044739052 -327.23583 0 140000 -327.23583 -327.23583 6.3526123e-05 0.00029342318 -0.00033190211 0.0002290573 -327.23583 0 140030 -327.23583 -327.23583 2.6753606e-05 4.3526471e-05 3.1533897e-05 5.2004511e-06 -327.23583 0 Loop time of 0.665361 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 = -327.2347426 -327.235828467 -327.235828467 Force two-norm initial, final = 0.803818 9.18061e-08 Force max component initial, final = 0.518193 5.42152e-08 Final line search alpha, max atom move = 1 5.42152e-08 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54322 | 0.54322 | 0.54322 | 0.0 | 81.64 Neigh | 0.037615 | 0.037615 | 0.037615 | 0.0 | 5.65 Comm | 0.023223 | 0.023223 | 0.023223 | 0.0 | 3.49 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.03 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.13 Other | | 0.06027 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 53 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140030 -327.27269 -327.27269 -92.74106 402.40733 -383.92123 -296.70928 -327.27269 0 140100 -327.2734 -327.2734 -34.608181 -22.17845 -37.547034 -44.09906 -327.2734 0 140200 -327.27341 -327.27341 -0.41585837 -0.16908273 -1.0821579 0.0036655534 -327.27341 0 140300 -327.27341 -327.27341 -0.48794744 0.2478022 -0.64711558 -1.0645289 -327.27341 0 140400 -327.27341 -327.27341 -0.0094523763 -0.17055035 0.051977726 0.090215492 -327.27341 0 140500 -327.27341 -327.27341 -0.011536895 -0.030697522 0.0034150162 -0.0073281807 -327.27341 0 140517 -327.27341 -327.27341 0.02199338 0.025761651 0.022989044 0.017229445 -327.27341 0 Loop time of 0.706661 on 1 procs for 487 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.272687118 -327.273414045 -327.273414045 Force two-norm initial, final = 0.791647 4.98995e-05 Force max component initial, final = 0.501381 3.20845e-05 Final line search alpha, max atom move = 1 3.20845e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5897 | 0.5897 | 0.5897 | 0.0 | 83.45 Neigh | 0.026802 | 0.026802 | 0.026802 | 0.0 | 3.79 Comm | 0.023992 | 0.023992 | 0.023992 | 0.0 | 3.40 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.13 Other | | 0.06508 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 140517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140517 -327.28385 -327.28385 17.996471 474.16506 -391.91852 -28.257132 -327.28385 0 140600 -327.2841 -327.2841 -1.7580153 -3.3076878 0.50982103 -2.4761791 -327.2841 0 140700 -327.2841 -327.2841 -1.448841 -3.5365775 -2.1902445 1.3802989 -327.2841 0 140800 -327.2841 -327.2841 0.39119125 1.0967526 0.51211127 -0.43529017 -327.2841 0 140900 -327.2841 -327.2841 -2.5011606 -2.4457806 -0.93277961 -4.1249215 -327.2841 0 141000 -327.2841 -327.2841 0.029825884 -0.55293006 0.10861823 0.53378948 -327.2841 0 141054 -327.2841 -327.2841 -0.01557879 -0.030581052 -0.0056392701 -0.010516047 -327.2841 0 Loop time of 0.757662 on 1 procs for 537 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 = -327.283852097 -327.284103039 -327.284103039 Force two-norm initial, final = 0.768029 5.82568e-05 Force max component initial, final = 0.590732 3.80864e-05 Final line search alpha, max atom move = 1 3.80864e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64876 | 0.64876 | 0.64876 | 0.0 | 85.63 Neigh | 0.011223 | 0.011223 | 0.011223 | 0.0 | 1.48 Comm | 0.024891 | 0.024891 | 0.024891 | 0.0 | 3.29 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.14 Other | | 0.0716 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 141054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141054 -327.25994 -327.25994 39.494056 324.24978 -361.68465 155.91703 -327.25994 0 141100 -327.26023 -327.26023 15.772597 40.501161 0.61491275 6.201718 -327.26023 0 141200 -327.26025 -327.26025 0.67760933 0.19717762 0.83675317 0.99889719 -327.26025 0 141300 -327.26025 -327.26025 0.18491542 -0.013940174 0.71252245 -0.14383602 -327.26025 0 141400 -327.26025 -327.26025 -0.094553719 0.048646577 0.61260136 -0.9449091 -327.26025 0 141500 -327.26025 -327.26025 0.025839563 0.016344249 -0.067512701 0.12868714 -327.26025 0 141590 -327.26025 -327.26025 0.0013074486 0.0069644623 0.0049417571 -0.0079838735 -327.26025 0 Loop time of 0.793378 on 1 procs for 536 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.259939912 -327.260253271 -327.260253271 Force two-norm initial, final = 0.638597 2.31204e-05 Force max component initial, final = 0.450608 9.94656e-06 Final line search alpha, max atom move = 1 9.94656e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65197 | 0.65197 | 0.65197 | 0.0 | 82.18 Neigh | 0.040993 | 0.040993 | 0.040993 | 0.0 | 5.17 Comm | 0.02741 | 0.02741 | 0.02741 | 0.0 | 3.45 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.13 Other | | 0.07182 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141590 -327.19738 -327.19738 67.025897 230.17137 -402.52487 373.43119 -327.19738 0 141600 -327.19837 -327.19837 -9.4882113 58.450821 -10.978827 -75.936628 -327.19837 0 141700 -327.19859 -327.19859 -0.21265013 3.0750633 1.509341 -5.2223547 -327.19859 0 141800 -327.19859 -327.19859 -0.17050584 1.9144962 -2.5076515 0.081637774 -327.19859 0 141900 -327.19859 -327.19859 0.096410067 0.28329892 -0.28828541 0.29421669 -327.19859 0 142000 -327.19859 -327.19859 0.024278846 0.021979086 0.02466533 0.026192124 -327.19859 0 142054 -327.19859 -327.19859 4.9221409e-05 -0.00023509512 0.00056482402 -0.00018206468 -327.19859 0 Loop time of 0.701949 on 1 procs for 464 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.197382944 -327.198589325 -327.198589325 Force two-norm initial, final = 0.757744 8.08044e-07 Force max component initial, final = 0.501525 7.03979e-07 Final line search alpha, max atom move = 1 7.03979e-07 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56081 | 0.56081 | 0.56081 | 0.0 | 79.89 Neigh | 0.052006 | 0.052006 | 0.052006 | 0.0 | 7.41 Comm | 0.025076 | 0.025076 | 0.025076 | 0.0 | 3.57 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.13 Other | | 0.06302 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142054 -327.09432 -327.09432 134.80573 117.5967 -362.92735 649.74786 -327.09432 0 142100 -327.09729 -327.09729 -0.038173513 -7.4510385 0.20365934 7.1328587 -327.09729 0 142200 -327.09748 -327.09748 -0.19591096 -0.0029112179 -0.93393072 0.34910905 -327.09748 0 142300 -327.09748 -327.09748 -0.12015891 -0.69517601 2.0582082 -1.7235089 -327.09748 0 142400 -327.09748 -327.09748 -0.022823984 -0.045036013 0.55368439 -0.57712033 -327.09748 0 142500 -327.09748 -327.09748 0.048644591 0.034701227 -0.1854791 0.29671165 -327.09748 0 142568 -327.09748 -327.09748 -0.017581471 -0.029172384 -0.0065818463 -0.016990182 -327.09748 0 Loop time of 0.768902 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 = -327.094317991 -327.097484622 -327.097484622 Force two-norm initial, final = 0.972909 4.3233e-05 Force max component initial, final = 0.809607 3.63532e-05 Final line search alpha, max atom move = 1 3.63532e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62165 | 0.62165 | 0.62165 | 0.0 | 80.85 Neigh | 0.050349 | 0.050349 | 0.050349 | 0.0 | 6.55 Comm | 0.027133 | 0.027133 | 0.027133 | 0.0 | 3.53 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.13 Other | | 0.06865 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142568 -326.95788 -326.95788 277.97559 69.266013 -233.72295 998.38371 -326.95788 0 142600 -326.96358 -326.96358 -31.534378 -117.81778 26.297096 -3.0824526 -326.96358 0 142700 -326.96412 -326.96412 3.5687313 -4.8008486 8.617795 6.8892475 -326.96412 0 142800 -326.96415 -326.96415 0.5038614 0.85197692 0.02772677 0.63188052 -326.96415 0 142900 -326.96415 -326.96415 -0.31029198 -0.232043 -1.1754886 0.47665562 -326.96415 0 143000 -326.96415 -326.96415 -0.086931009 -0.055024425 0.048902476 -0.25467108 -326.96415 0 143100 -326.96415 -326.96415 -0.036191413 0.022121729 -0.095148961 -0.035547008 -326.96415 0 143200 -326.96415 -326.96415 -0.121677 -0.21987398 -0.16328171 0.018124701 -326.96415 0 143300 -326.96415 -326.96415 0.0014723534 -0.0026251139 0.0042569186 0.0027852556 -326.96415 0 143400 -326.96415 -326.96415 0.0021277892 0.0054265249 0.010229472 -0.0092726298 -326.96415 0 143463 -326.96415 -326.96415 -0.00074690889 -0.0010373227 -0.00021136506 -0.00099203891 -326.96415 0 Loop time of 1.32992 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.957884763 -326.964149714 -326.964149714 Force two-norm initial, final = 1.32862 1.84562e-06 Force max component initial, final = 1.24419 1.29314e-06 Final line search alpha, max atom move = 1 1.29314e-06 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0807 | 1.0807 | 1.0807 | 0.0 | 81.26 Neigh | 0.080146 | 0.080146 | 0.080146 | 0.0 | 6.03 Comm | 0.046888 | 0.046888 | 0.046888 | 0.0 | 3.53 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.0017321 | 0.0017321 | 0.0017321 | 0.0 | 0.13 Other | | 0.1202 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4327 ave 4327 max 4327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143463 -326.80084 -326.80084 334.90728 -3.6599123 -182.29327 1190.675 -326.80084 0 143500 -326.80882 -326.80882 12.382992 7.4057933 28.246408 1.4967742 -326.80882 0 143600 -326.8094 -326.8094 1.888514 -2.755005 -4.5613574 12.981904 -326.8094 0 143700 -326.80942 -326.80942 -2.2417114 -4.9744432 0.15459594 -1.905287 -326.80942 0 143800 -326.80942 -326.80942 0.50441565 0.64787473 0.48862275 0.37674947 -326.80942 0 143900 -326.80942 -326.80942 0.0016320582 0.0095859923 -0.0071145305 0.002424713 -326.80942 0 144000 -326.80942 -326.80942 -4.2378805e-06 -2.6467867e-06 9.9153168e-07 -1.1058386e-05 -326.80942 0 144100 -326.80942 -326.80942 -7.2301775e-07 3.8923582e-06 -8.3485289e-06 2.2871175e-06 -326.80942 0 144193 -326.80942 -326.80942 -6.2756556e-08 -1.0166378e-07 -5.8400535e-08 -2.8205357e-08 -326.80942 0 Loop time of 1.08764 on 1 procs for 730 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.800836046 -326.809418128 -326.809418128 Force two-norm initial, final = 1.55874 1.53436e-10 Force max component initial, final = 1.48425 1.26788e-10 Final line search alpha, max atom move = 1 1.26788e-10 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88126 | 0.88126 | 0.88126 | 0.0 | 81.02 Neigh | 0.0677 | 0.0677 | 0.0677 | 0.0 | 6.22 Comm | 0.038275 | 0.038275 | 0.038275 | 0.0 | 3.52 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.0014093 | 0.0014093 | 0.0014093 | 0.0 | 0.13 Other | | 0.09878 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144193 -326.63276 -326.63276 308.8075 -155.57494 -171.57738 1253.5748 -326.63276 0 144200 -326.63993 -326.63993 36.114121 -177.39079 648.64581 -362.91266 -326.63993 0 144300 -326.64224 -326.64224 0.74664515 5.1430177 -5.8858536 2.9827713 -326.64224 0 144400 -326.6423 -326.6423 -0.32542597 5.26476 -4.0324608 -2.2085771 -326.6423 0 144500 -326.6423 -326.6423 0.17230299 0.00089792259 0.16394065 0.35207039 -326.6423 0 144600 -326.6423 -326.6423 -0.0097111846 -0.011959074 -0.006109828 -0.011064651 -326.6423 0 144700 -326.6423 -326.6423 -7.7673813e-06 -0.00029755484 0.00015474897 0.00011950373 -326.6423 0 144800 -326.6423 -326.6423 -1.2344232e-07 -1.0839716e-07 -1.5474131e-07 -1.071885e-07 -326.6423 0 144824 -326.6423 -326.6423 -2.9783374e-08 3.5652762e-09 -1.204389e-08 -8.0871509e-08 -326.6423 0 Loop time of 0.945616 on 1 procs for 631 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 = -326.632758674 -326.642302654 -326.642302654 Force two-norm initial, final = 1.65164 2.05527e-10 Force max component initial, final = 1.56322 1.00829e-10 Final line search alpha, max atom move = 1 1.00829e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75952 | 0.75952 | 0.75952 | 0.0 | 80.32 Neigh | 0.06641 | 0.06641 | 0.06641 | 0.0 | 7.02 Comm | 0.033734 | 0.033734 | 0.033734 | 0.0 | 3.57 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.0012352 | 0.0012352 | 0.0012352 | 0.0 | 0.13 Other | | 0.08454 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144824 -326.4627 -326.4627 232.25952 -372.19137 -161.42257 1230.3925 -326.4627 0 144900 -326.47185 -326.47185 2.5369777 -8.3720174 -0.85770341 16.840654 -326.47185 0 145000 -326.47199 -326.47199 -1.4526842 -2.471753 0.94670598 -2.8330056 -326.47199 0 145100 -326.47199 -326.47199 0.32415541 1.1738945 -0.96266947 0.76124118 -326.47199 0 145200 -326.47199 -326.47199 -0.052079198 -0.13818716 -0.22078555 0.20273511 -326.47199 0 145300 -326.47199 -326.47199 0.018313246 0.057986194 0.012624754 -0.015671209 -326.47199 0 145400 -326.47199 -326.47199 -0.024090748 0.078530447 0.14727665 -0.29807934 -326.47199 0 145500 -326.47199 -326.47199 0.50934622 0.83308824 0.41969344 0.27525698 -326.47199 0 145600 -326.47199 -326.47199 -0.0047428125 -0.0059443951 0.0006274329 -0.0089114753 -326.47199 0 145650 -326.47199 -326.47199 -0.0004332944 0.00044147547 0.0016783578 -0.0034197164 -326.47199 0 Loop time of 1.20049 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.462699819 -326.471992758 -326.471992758 Force two-norm initial, final = 1.67697 8.85368e-06 Force max component initial, final = 1.53484 4.26489e-06 Final line search alpha, max atom move = 1 4.26489e-06 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99666 | 0.99666 | 0.99666 | 0.0 | 83.02 Neigh | 0.051109 | 0.051109 | 0.051109 | 0.0 | 4.26 Comm | 0.041069 | 0.041069 | 0.041069 | 0.0 | 3.42 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0015817 | 0.0015817 | 0.0015817 | 0.0 | 0.13 Other | | 0.1099 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145650 -326.29828 -326.29828 259.32853 -334.59736 -113.76412 1226.3471 -326.29828 0 145700 -326.30702 -326.30702 -11.494871 -22.251166 2.7037425 -14.93719 -326.30702 0 145800 -326.30732 -326.30732 -4.081853 -0.63676516 0.97705957 -12.585854 -326.30732 0 145900 -326.30733 -326.30733 -0.83852303 -2.0577117 1.9742667 -2.4321241 -326.30733 0 146000 -326.30733 -326.30733 -0.14143952 2.2499336 -1.9086169 -0.76563532 -326.30733 0 146100 -326.30733 -326.30733 -0.2797784 -0.30313675 -0.30250814 -0.2336903 -326.30733 0 146200 -326.30733 -326.30733 -0.01551531 -0.013322967 0.044446448 -0.077669412 -326.30733 0 146300 -326.30733 -326.30733 -0.062901598 -0.033961057 -0.10035837 -0.054385373 -326.30733 0 146400 -326.30733 -326.30733 -0.0054991349 0.002239049 -0.0012875016 -0.017448952 -326.30733 0 146436 -326.30733 -326.30733 -3.327215e-05 -0.00023309651 0.00021696245 -8.368239e-05 -326.30733 0 Loop time of 1.15357 on 1 procs for 786 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.298278225 -326.307332637 -326.307332637 Force two-norm initial, final = 1.6525 9.39808e-07 Force max component initial, final = 1.53023 2.91021e-07 Final line search alpha, max atom move = 1 2.91021e-07 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95102 | 0.95102 | 0.95102 | 0.0 | 82.44 Neigh | 0.056765 | 0.056765 | 0.056765 | 0.0 | 4.92 Comm | 0.039684 | 0.039684 | 0.039684 | 0.0 | 3.44 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.001488 | 0.001488 | 0.001488 | 0.0 | 0.13 Other | | 0.1044 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146436 -326.14665 -326.14665 223.64273 -375.83583 -97.285024 1144.0491 -326.14665 0 146500 -326.15412 -326.15412 6.4579692 1.7838759 13.954654 3.6353778 -326.15412 0 146600 -326.15431 -326.15431 -5.8391502 -10.562652 8.4774454 -15.432244 -326.15431 0 146700 -326.15431 -326.15431 -0.022686986 0.42017177 -0.20491565 -0.28331708 -326.15431 0 146800 -326.15431 -326.15431 0.010511251 0.050046761 -0.011637177 -0.0068758291 -326.15431 0 146900 -326.15431 -326.15431 0.0093476639 0.020956684 0.0053503977 0.0017359098 -326.15431 0 147000 -326.15431 -326.15431 0.0043915509 0.015149175 -0.0059365063 0.0039619841 -326.15431 0 147100 -326.15431 -326.15431 3.981786e-05 -0.00020528474 0.00016624691 0.00015849141 -326.15431 0 147200 -326.15431 -326.15431 -8.3008265e-06 -9.5947407e-06 -5.256736e-06 -1.0051003e-05 -326.15431 0 147239 -326.15431 -326.15431 -9.6629346e-08 -1.0552626e-07 -7.1936648e-08 -1.1242513e-07 -326.15431 0 Loop time of 1.19275 on 1 procs for 803 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.14664823 -326.154313567 -326.154313567 Force two-norm initial, final = 1.56231 2.13136e-10 Force max component initial, final = 1.42805 1.40311e-10 Final line search alpha, max atom move = 1 1.40311e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96903 | 0.96903 | 0.96903 | 0.0 | 81.24 Neigh | 0.0736 | 0.0736 | 0.0736 | 0.0 | 6.17 Comm | 0.041333 | 0.041333 | 0.041333 | 0.0 | 3.47 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.0015264 | 0.0015264 | 0.0015264 | 0.0 | 0.13 Other | | 0.107 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147239 -326.01155 -326.01155 229.29384 -330.6599 -63.295086 1081.8365 -326.01155 0 147300 -326.01793 -326.01793 -33.362282 -8.0176389 -3.9453617 -88.123846 -326.01793 0 147400 -326.01801 -326.01801 -0.19097062 5.1136347 -3.0684437 -2.6181028 -326.01801 0 147500 -326.01801 -326.01801 -0.72636244 -1.2525185 -1.8294708 0.90290196 -326.01801 0 147600 -326.01801 -326.01801 -0.041777547 0.20461944 -0.036371497 -0.29358059 -326.01801 0 147700 -326.01801 -326.01801 -0.00044425001 0.011055393 -0.0065935545 -0.0057945883 -326.01801 0 147797 -326.01801 -326.01801 5.2513988e-05 -1.4457972e-05 -0.00014981032 0.00032181026 -326.01801 0 Loop time of 0.834146 on 1 procs for 558 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.011554769 -326.018014089 -326.018014089 Force two-norm initial, final = 1.46219 8.11041e-07 Force max component initial, final = 1.35079 4.01766e-07 Final line search alpha, max atom move = 1 4.01766e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67373 | 0.67373 | 0.67373 | 0.0 | 80.77 Neigh | 0.055313 | 0.055313 | 0.055313 | 0.0 | 6.63 Comm | 0.029473 | 0.029473 | 0.029473 | 0.0 | 3.53 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.13 Other | | 0.07439 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147797 -325.89603 -325.89603 212.68851 -268.07628 -37.531706 943.67351 -325.89603 0 147800 -325.89748 -325.89748 -81.135948 64.406044 -1043.5461 735.73224 -325.89748 0 147900 -325.90082 -325.90082 -1.8459049 21.614949 19.6147 -46.767364 -325.90082 0 148000 -325.90089 -325.90089 0.54802835 3.7215935 -4.4339698 2.3564614 -325.90089 0 148100 -325.90089 -325.90089 -0.022180253 0.10848922 -0.010560093 -0.16446989 -325.90089 0 148200 -325.90089 -325.90089 0.0074761043 0.0055083619 0.093117684 -0.076197733 -325.90089 0 148300 -325.90089 -325.90089 0.00032751402 0.00047285726 0.00024066523 0.00026901955 -325.90089 0 148400 -325.90089 -325.90089 4.8363583e-06 8.9651859e-06 2.5611117e-06 2.9827773e-06 -325.90089 0 148500 -325.90089 -325.90089 1.7872032e-07 2.1855695e-08 3.1124934e-07 2.0305592e-07 -325.90089 0 148551 -325.90089 -325.90089 -1.5482106e-08 -4.1624467e-08 -7.0057089e-08 6.5235238e-08 -325.90089 0 Loop time of 1.13755 on 1 procs for 754 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 = -325.896033291 -325.900887083 -325.900887083 Force two-norm initial, final = 1.26706 1.37807e-10 Force max component initial, final = 1.17863 8.75196e-11 Final line search alpha, max atom move = 1 8.75196e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91225 | 0.91225 | 0.91225 | 0.0 | 80.19 Neigh | 0.08218 | 0.08218 | 0.08218 | 0.0 | 7.22 Comm | 0.040618 | 0.040618 | 0.040618 | 0.0 | 3.57 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.02 Modify | 0.0014589 | 0.0014589 | 0.0014589 | 0.0 | 0.13 Other | | 0.1008 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148551 -325.80201 -325.80201 140.14674 -254.85334 -46.854823 722.14837 -325.80201 0 148600 -325.80496 -325.80496 -5.1551292 -4.2545673 -2.3419907 -8.8688296 -325.80496 0 148700 -325.80505 -325.80505 -1.686434 -3.8102407 -2.2823188 1.0332576 -325.80505 0 148800 -325.80505 -325.80505 6.5487796 2.5230722 7.3174511 9.8058153 -325.80505 0 148900 -325.80505 -325.80505 0.45001115 0.63340638 0.92922671 -0.21259962 -325.80505 0 149000 -325.80506 -325.80506 0.33509993 0.19573569 0.47029196 0.33927214 -325.80506 0 149100 -325.80506 -325.80506 0.18682562 0.17614075 -0.064055607 0.44839172 -325.80506 0 149200 -325.80506 -325.80506 0.17314241 0.17458589 0.35004531 -0.0052039675 -325.80506 0 149300 -325.80506 -325.80506 -0.0027142799 0.051638803 -0.041336869 -0.018444774 -325.80506 0 149338 -325.80506 -325.80506 -5.9391984e-05 -2.8269703e-05 -0.00013916241 -1.0743843e-05 -325.80506 0 Loop time of 1.13809 on 1 procs for 787 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.802006777 -325.80505541 -325.80505541 Force two-norm initial, final = 0.99218 1.96262e-06 Force max component initial, final = 0.902206 3.61608e-07 Final line search alpha, max atom move = 1 3.61608e-07 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94931 | 0.94931 | 0.94931 | 0.0 | 83.41 Neigh | 0.043852 | 0.043852 | 0.043852 | 0.0 | 3.85 Comm | 0.038666 | 0.038666 | 0.038666 | 0.0 | 3.40 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.0015044 | 0.0015044 | 0.0015044 | 0.0 | 0.13 Other | | 0.1045 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 62 Dangerous builds = 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 : 149338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149338 -325.73039 -325.73039 98.342335 -204.98386 -39.280642 539.2915 -325.73039 0 149400 -325.73208 -325.73208 -16.650968 -45.487042 -6.1743869 1.7085266 -325.73208 0 149500 -325.73211 -325.73211 -1.3437152 -1.6490215 -0.82063182 -1.5614922 -325.73211 0 149600 -325.73211 -325.73211 -1.4937616 -1.1124583 -2.2873333 -1.0814933 -325.73211 0 149700 -325.73211 -325.73211 0.13389657 0.60167491 -0.46634601 0.26636082 -325.73211 0 149800 -325.73211 -325.73211 0.0024136968 -0.0018815521 0.010150396 -0.0010277532 -325.73211 0 149819 -325.73211 -325.73211 -0.00020252779 -0.001421985 0.0016773976 -0.000862996 -325.73211 0 Loop time of 0.710624 on 1 procs for 481 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.730389203 -325.732110318 -325.732110318 Force two-norm initial, final = 0.748084 9.0789e-06 Force max component initial, final = 0.673892 2.31509e-06 Final line search alpha, max atom move = 1 2.31509e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58105 | 0.58105 | 0.58105 | 0.0 | 81.77 Neigh | 0.039323 | 0.039323 | 0.039323 | 0.0 | 5.53 Comm | 0.024831 | 0.024831 | 0.024831 | 0.0 | 3.49 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.13 Other | | 0.06433 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 56 Dangerous builds = 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 : 149819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149819 -325.68211 -325.68211 88.773865 -121.18193 -13.364338 400.86787 -325.68211 0 149900 -325.68299 -325.68299 -14.929982 -24.038975 9.1256564 -29.876628 -325.68299 0 150000 -325.683 -325.683 1.6156902 1.3824074 2.517021 0.94764227 -325.683 0 150100 -325.683 -325.683 0.049426859 0.14200727 0.057226361 -0.050953054 -325.683 0 150200 -325.683 -325.683 0.010238551 0.0052561319 0.016617064 0.0088424584 -325.683 0 150300 -325.683 -325.683 -6.3844282e-07 1.6385324e-05 1.2110592e-05 -3.0411244e-05 -325.683 0 150400 -325.683 -325.683 2.3381816e-07 8.1886914e-07 6.7658661e-07 -7.9400127e-07 -325.683 0 150500 -325.683 -325.683 7.3555326e-08 1.3202215e-07 2.4394524e-07 -1.553014e-07 -325.683 0 150596 -325.683 -325.683 -7.8890836e-09 1.2828002e-09 -3.3466024e-08 8.5159734e-09 -325.683 0 Loop time of 1.11407 on 1 procs for 777 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 = -325.682114266 -325.683001125 -325.683001125 Force two-norm initial, final = 0.540763 4.55678e-11 Force max component initial, final = 0.500994 4.18291e-11 Final line search alpha, max atom move = 1 4.18291e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93543 | 0.93543 | 0.93543 | 0.0 | 83.97 Neigh | 0.03602 | 0.03602 | 0.03602 | 0.0 | 3.23 Comm | 0.037552 | 0.037552 | 0.037552 | 0.0 | 3.37 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0014915 | 0.0014915 | 0.0014915 | 0.0 | 0.13 Other | | 0.1034 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 51 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150596 -325.65723 -325.65723 45.969626 -61.804202 -8.0289442 207.74202 -325.65723 0 150600 -325.65739 -325.65739 17.470178 85.334653 -30.01707 -2.9070497 -325.65739 0 150700 -325.65748 -325.65748 -0.44315423 0.5169297 -1.0379164 -0.808476 -325.65748 0 150800 -325.65748 -325.65748 0.86442344 0.8828882 1.9916055 -0.2812234 -325.65748 0 150900 -325.65748 -325.65748 0.54664673 1.8795666 0.71005261 -0.94967901 -325.65748 0 151000 -325.65748 -325.65748 -0.12718372 -0.14925004 -0.14766881 -0.08463231 -325.65748 0 151099 -325.65748 -325.65748 -5.5413588e-05 -0.0012216024 -0.0018077172 0.0028630788 -325.65748 0 Loop time of 0.734206 on 1 procs for 503 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.657225845 -325.657476803 -325.657476803 Force two-norm initial, final = 0.280351 5.20481e-06 Force max component initial, final = 0.259663 3.57861e-06 Final line search alpha, max atom move = 1 3.57861e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60781 | 0.60781 | 0.60781 | 0.0 | 82.78 Neigh | 0.032682 | 0.032682 | 0.032682 | 0.0 | 4.45 Comm | 0.025297 | 0.025297 | 0.025297 | 0.0 | 3.45 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.13 Other | | 0.06733 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151099 -325.6557 -325.6557 3.1841294 -1.4629666 -3.3965885 14.411943 -325.6557 0 151100 -325.6557 -325.6557 -6.7059731 -2.1747379 -1.476257 -16.466924 -325.6557 0 151200 -325.65571 -325.65571 1.3158392 -0.71498489 3.8300839 0.83241865 -325.65571 0 151300 -325.65572 -325.65572 -1.0508011 -2.3164525 -0.87441581 0.038464961 -325.65572 0 151400 -325.65572 -325.65572 0.25965861 0.25930183 -0.12489279 0.64456678 -325.65572 0 151500 -325.65572 -325.65572 -0.0056333024 -0.043461531 -0.083324532 0.10988616 -325.65572 0 151599 -325.65572 -325.65572 -0.0038934973 -0.0088701679 -0.0038766556 0.0010663316 -325.65572 0 Loop time of 0.699859 on 1 procs for 500 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 = -325.655698872 -325.655715948 -325.655715948 Force two-norm initial, final = 0.0263021 2.66152e-05 Force max component initial, final = 0.0180151 1.10879e-05 Final line search alpha, max atom move = 1 1.10879e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60467 | 0.60467 | 0.60467 | 0.0 | 86.40 Neigh | 0.0043192 | 0.0043192 | 0.0043192 | 0.0 | 0.62 Comm | 0.022859 | 0.022859 | 0.022859 | 0.0 | 3.27 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.03 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.14 Other | | 0.06685 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151599 -325.67753 -325.67753 -39.019883 58.062383 1.1377586 -176.25979 -325.67753 0 151600 -325.67755 -325.67755 23.985341 34.50356 17.487093 19.965368 -325.67755 0 151700 -325.67772 -325.67772 1.4258854 -1.6527485 3.9309164 1.9994883 -325.67772 0 151800 -325.67772 -325.67772 -0.34155808 -0.90673717 0.47891733 -0.59685439 -325.67772 0 151900 -325.67772 -325.67772 0.6211902 1.5657549 0.30353902 -0.005723271 -325.67772 0 152000 -325.67772 -325.67772 0.018464243 -0.032786608 0.061535069 0.026644267 -325.67772 0 152091 -325.67772 -325.67772 -0.00089326631 0.004300288 -0.0085538026 0.0015737157 -325.67772 0 Loop time of 0.728466 on 1 procs for 492 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.677534441 -325.677722776 -325.677722776 Force two-norm initial, final = 0.239881 1.21574e-05 Force max component initial, final = 0.220328 1.0692e-05 Final line search alpha, max atom move = 1 1.0692e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59316 | 0.59316 | 0.59316 | 0.0 | 81.43 Neigh | 0.042331 | 0.042331 | 0.042331 | 0.0 | 5.81 Comm | 0.025674 | 0.025674 | 0.025674 | 0.0 | 3.52 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.13 Other | | 0.06618 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 152091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152091 -325.72258 -325.72258 -80.102381 115.12449 6.1584894 -361.59012 -325.72258 0 152100 -325.72312 -325.72312 -166.24427 -132.08737 -203.82785 -162.8176 -325.72312 0 152200 -325.72332 -325.72332 -1.5824868 6.3251358 -4.2095036 -6.8630925 -325.72332 0 152300 -325.72333 -325.72333 2.2945689 3.3475734 2.9017199 0.63441355 -325.72333 0 152400 -325.72333 -325.72333 -0.9846877 -2.637347 -0.26425846 -0.052457621 -325.72333 0 152500 -325.72333 -325.72333 -0.090567685 -0.36005614 -0.092805906 0.18115899 -325.72333 0 152600 -325.72333 -325.72333 -0.078068969 0.073360421 -0.09376418 -0.21380315 -325.72333 0 152700 -325.72333 -325.72333 0.0089659766 0.0069160026 0.006482998 0.013498929 -325.72333 0 152794 -325.72333 -325.72333 0.0018280566 0.018642436 0.0027365317 -0.015894798 -325.72333 0 Loop time of 1.03231 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.722579616 -325.723330755 -325.723330755 Force two-norm initial, final = 0.489671 3.1e-05 Force max component initial, final = 0.451969 2.32981e-05 Final line search alpha, max atom move = 1 2.32981e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84779 | 0.84779 | 0.84779 | 0.0 | 82.13 Neigh | 0.053522 | 0.053522 | 0.053522 | 0.0 | 5.18 Comm | 0.035774 | 0.035774 | 0.035774 | 0.0 | 3.47 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.0013359 | 0.0013359 | 0.0013359 | 0.0 | 0.13 Other | | 0.09367 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 76 Dangerous builds = 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 : 152794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152794 -325.79121 -325.79121 -87.365128 209.08963 17.830303 -489.01532 -325.79121 0 152800 -325.79227 -325.79227 -72.472945 -105.25748 -124.74423 12.582874 -325.79227 0 152900 -325.79272 -325.79272 -1.072537 4.7662049 -6.9602297 -1.0235862 -325.79272 0 153000 -325.79272 -325.79272 0.032087397 -2.2423052 -0.18815059 2.526718 -325.79272 0 153100 -325.79272 -325.79272 0.43950084 0.15761911 -0.38671452 1.5475979 -325.79272 0 153200 -325.79272 -325.79272 -0.055118225 -0.058660772 -0.0036023338 -0.10309157 -325.79272 0 153300 -325.79272 -325.79272 -0.0014777355 -0.0080745131 0.013385974 -0.0097446676 -325.79272 0 153400 -325.79272 -325.79272 -0.00034110134 -0.00043788804 0.00054658381 -0.0011319998 -325.79272 0 153500 -325.79272 -325.79272 -7.8179366e-07 3.9107749e-06 -2.9986422e-06 -3.2575136e-06 -325.79272 0 153600 -325.79272 -325.79272 -8.1176272e-08 -7.8635098e-08 -1.1911767e-07 -4.5776051e-08 -325.79272 0 153609 -325.79272 -325.79272 5.8141165e-08 -8.9616633e-08 1.8190749e-07 8.2132636e-08 -325.79272 0 Loop time of 1.17726 on 1 procs for 815 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.791213074 -325.792721596 -325.792721596 Force two-norm initial, final = 0.687927 2.80416e-10 Force max component initial, final = 0.611172 2.27327e-10 Final line search alpha, max atom move = 1 2.27327e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97785 | 0.97785 | 0.97785 | 0.0 | 83.06 Neigh | 0.04919 | 0.04919 | 0.04919 | 0.0 | 4.18 Comm | 0.040313 | 0.040313 | 0.040313 | 0.0 | 3.42 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.02 Modify | 0.0015574 | 0.0015574 | 0.0015574 | 0.0 | 0.13 Other | | 0.1081 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 70 Dangerous builds = 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 : 153609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153609 -325.8826 -325.8826 -92.410264 299.06879 28.278952 -604.57853 -325.8826 0 153700 -325.88518 -325.88518 -1.9969982 -25.679416 -4.2477028 23.936124 -325.88518 0 153800 -325.88526 -325.88526 -11.427071 -12.852311 -9.2976405 -12.131261 -325.88526 0 153900 -325.88527 -325.88527 0.86165361 0.62568629 2.0996159 -0.14034131 -325.88527 0 154000 -325.88527 -325.88527 -0.085044438 -0.53053239 -0.16688839 0.44228746 -325.88527 0 154100 -325.88527 -325.88527 0.021144892 -0.075767225 0.042922214 0.096279687 -325.88527 0 154200 -325.88527 -325.88527 -0.012041495 -0.020357862 -0.0080503488 -0.0077162755 -325.88527 0 154260 -325.88527 -325.88527 -0.003836661 0.0067849794 -0.0060240405 -0.012270922 -325.88527 0 Loop time of 1.09659 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.882596098 -325.885267451 -325.885267451 Force two-norm initial, final = 0.873786 1.9809e-05 Force max component initial, final = 0.755498 1.53352e-05 Final line search alpha, max atom move = 1 1.53352e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78291 | 0.78291 | 0.78291 | 0.0 | 71.39 Neigh | 0.1804 | 0.1804 | 0.1804 | 0.0 | 16.45 Comm | 0.044452 | 0.044452 | 0.044452 | 0.0 | 4.05 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.12 Other | | 0.08739 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 256 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154260 -325.99621 -325.99621 -163.02712 290.99328 32.240706 -812.31534 -325.99621 0 154300 -325.99995 -325.99995 -100.52442 -122.48051 -144.58159 -34.511169 -325.99995 0 154400 -326.00032 -326.00032 -1.5926065 -6.6888211 4.0413341 -2.1303325 -326.00032 0 154500 -326.00033 -326.00033 0.38248897 0.40814109 0.54405013 0.19527567 -326.00033 0 154600 -326.00033 -326.00033 0.016552904 -0.0010326672 0.015900515 0.034790865 -326.00033 0 154700 -326.00033 -326.00033 0.0011537655 0.001203665 0.0003630567 0.0018945747 -326.00033 0 154763 -326.00033 -326.00033 -0.0001892134 -0.00021713766 -0.00017466036 -0.00017584218 -326.00033 0 Loop time of 0.760967 on 1 procs for 503 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.996206743 -326.000331695 -326.000331695 Force two-norm initial, final = 1.11552 4.4622e-07 Force max component initial, final = 1.01489 2.71179e-07 Final line search alpha, max atom move = 1 2.71179e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6023 | 0.6023 | 0.6023 | 0.0 | 79.15 Neigh | 0.062914 | 0.062914 | 0.062914 | 0.0 | 8.27 Comm | 0.027643 | 0.027643 | 0.027643 | 0.0 | 3.63 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.13 Other | | 0.06703 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154763 -326.12968 -326.12968 -177.16131 348.19109 55.626561 -935.30158 -326.12968 0 154800 -326.1348 -326.1348 -60.449619 -124.31048 -86.337931 29.299549 -326.1348 0 154900 -326.13525 -326.13525 10.897697 4.2873497 14.966711 13.439028 -326.13525 0 155000 -326.13526 -326.13526 -0.89729767 -0.060007411 1.0312819 -3.6631675 -326.13526 0 155100 -326.13526 -326.13526 -0.11603144 0.0035172639 0.80065564 -1.1522672 -326.13526 0 155200 -326.13526 -326.13526 -0.59675882 -1.3102441 -0.38070858 -0.099323821 -326.13526 0 155300 -326.13526 -326.13526 -0.015683428 -0.011415066 -0.059837595 0.024202376 -326.13526 0 155400 -326.13526 -326.13526 -0.016790321 -0.019109802 -0.050547262 0.019286102 -326.13526 0 155500 -326.13526 -326.13526 1.291627e-05 0.00042381123 -0.00030965005 -7.5412372e-05 -326.13526 0 155600 -326.13526 -326.13526 -4.4552508e-09 7.8072056e-08 7.6122189e-08 -1.6756e-07 -326.13526 0 155652 -326.13526 -326.13526 3.2566657e-08 2.7040934e-08 3.2541071e-08 3.8117967e-08 -326.13526 0 Loop time of 1.30664 on 1 procs for 889 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.129677418 -326.135263315 -326.135263315 Force two-norm initial, final = 1.29074 9.0869e-11 Force max component initial, final = 1.16827 4.76187e-11 Final line search alpha, max atom move = 1 4.76187e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0649 | 1.0649 | 1.0649 | 0.0 | 81.50 Neigh | 0.075419 | 0.075419 | 0.075419 | 0.0 | 5.77 Comm | 0.045966 | 0.045966 | 0.045966 | 0.0 | 3.52 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.02 Modify | 0.0016773 | 0.0016773 | 0.0016773 | 0.0 | 0.13 Other | | 0.1184 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 108 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155652 -326.28016 -326.28016 -236.33767 309.41353 69.034948 -1087.4615 -326.28016 0 155700 -326.2872 -326.2872 -7.0319476 -10.563331 -3.5582484 -6.9742629 -326.2872 0 155800 -326.28751 -326.28751 3.3488456 16.740192 -16.761166 10.067511 -326.28751 0 155900 -326.28751 -326.28751 2.0789169 4.308312 4.1508144 -2.2223756 -326.28751 0 156000 -326.28751 -326.28751 0.10118427 0.52336312 -0.040126333 -0.17968398 -326.28751 0 156092 -326.28751 -326.28751 -0.00038831033 0.00032829014 -0.0056858843 0.0041926632 -326.28751 0 Loop time of 0.674794 on 1 procs for 440 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.280156735 -326.287509669 -326.287509669 Force two-norm initial, final = 1.4619 1.41871e-05 Force max component initial, final = 1.35797 7.09837e-06 Final line search alpha, max atom move = 1 7.09837e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52733 | 0.52733 | 0.52733 | 0.0 | 78.15 Neigh | 0.062835 | 0.062835 | 0.062835 | 0.0 | 9.31 Comm | 0.024907 | 0.024907 | 0.024907 | 0.0 | 3.69 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.12 Other | | 0.05877 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156092 -326.44278 -326.44278 -268.05591 271.23063 82.56564 -1157.964 -326.44278 0 156100 -326.44856 -326.44856 -22.783164 -93.40994 94.449496 -69.389047 -326.44856 0 156200 -326.45132 -326.45132 -0.5043776 5.5376833 -2.4471855 -4.6036306 -326.45132 0 156300 -326.45136 -326.45136 0.040781628 0.31167764 0.22871968 -0.41805243 -326.45136 0 156400 -326.45136 -326.45136 0.010007947 0.077335071 -0.66571661 0.61840539 -326.45136 0 156500 -326.45136 -326.45136 0.0063809988 0.0068670449 0.010614294 0.0016616576 -326.45136 0 156554 -326.45136 -326.45136 0.00028481204 0.0045192433 0.0058719035 -0.0095367107 -326.45136 0 Loop time of 0.728698 on 1 procs for 462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.44278228 -326.451359709 -326.451359709 Force two-norm initial, final = 1.54057 1.51372e-05 Force max component initial, final = 1.44553 1.19068e-05 Final line search alpha, max atom move = 1 1.19068e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55787 | 0.55787 | 0.55787 | 0.0 | 76.56 Neigh | 0.08014 | 0.08014 | 0.08014 | 0.0 | 11.00 Comm | 0.027381 | 0.027381 | 0.027381 | 0.0 | 3.76 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.13 Other | | 0.06223 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 107 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156554 -326.61197 -326.61197 -240.01857 317.18333 127.10562 -1164.3447 -326.61197 0 156600 -326.62081 -326.62081 9.3842588 11.882404 15.448371 0.82200177 -326.62081 0 156700 -326.62121 -326.62121 -0.30262125 -3.754178 2.8597899 -0.013475609 -326.62121 0 156800 -326.62121 -326.62121 -1.5576967 -1.0091514 1.208516 -4.8724547 -326.62121 0 156900 -326.62121 -326.62121 1.0078363 1.1286058 1.1611938 0.73370929 -326.62121 0 157000 -326.62121 -326.62121 -0.0078293968 -0.023541934 -0.010683981 0.010737725 -326.62121 0 157095 -326.62121 -326.62121 0.0082691023 0.022138324 -0.010676382 0.013345365 -326.62121 0 Loop time of 0.810589 on 1 procs for 541 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.61196794 -326.621209786 -326.621209786 Force two-norm initial, final = 1.56771 3.51563e-05 Force max component initial, final = 1.45297 2.761e-05 Final line search alpha, max atom move = 1 2.761e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64979 | 0.64979 | 0.64979 | 0.0 | 80.16 Neigh | 0.05785 | 0.05785 | 0.05785 | 0.0 | 7.14 Comm | 0.029152 | 0.029152 | 0.029152 | 0.0 | 3.60 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.13 Other | | 0.07262 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 83 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157095 -326.78146 -326.78146 -270.56285 189.45776 149.23154 -1150.3778 -326.78146 0 157100 -326.78732 -326.78732 -57.939491 25.335799 55.173614 -254.32788 -326.78732 0 157200 -326.79077 -326.79077 6.98607 -4.0766066 8.0911285 16.943688 -326.79077 0 157300 -326.79089 -326.79089 5.3675431 6.912658 5.1264354 4.0635361 -326.79089 0 157400 -326.7909 -326.7909 1.7848313 2.327053 2.0141513 1.0132895 -326.7909 0 157500 -326.7909 -326.7909 -0.035768493 -0.055021948 -0.55096468 0.49868114 -326.7909 0 157600 -326.7909 -326.7909 0.024058114 0.0030813489 0.10718947 -0.03809648 -326.7909 0 157700 -326.7909 -326.7909 0.039209459 0.020291785 0.050313592 0.047023002 -326.7909 0 157800 -326.7909 -326.7909 -0.00063321176 -0.0014129811 0.00013483795 -0.00062149212 -326.7909 0 157860 -326.7909 -326.7909 0.0013234445 0.0024666842 0.00040404433 0.001099605 -326.7909 0 Loop time of 1.15925 on 1 procs for 765 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.781462382 -326.790895817 -326.790895817 Force two-norm initial, final = 1.52129 3.8723e-06 Force max component initial, final = 1.43503 3.07533e-06 Final line search alpha, max atom move = 1 3.07533e-06 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91436 | 0.91436 | 0.91436 | 0.0 | 78.88 Neigh | 0.099062 | 0.099062 | 0.099062 | 0.0 | 8.55 Comm | 0.042283 | 0.042283 | 0.042283 | 0.0 | 3.65 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.0014701 | 0.0014701 | 0.0014701 | 0.0 | 0.13 Other | | 0.1018 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4327 ave 4327 max 4327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 140 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157860 -326.94403 -326.94403 -290.74928 20.85523 191.01564 -1084.1187 -326.94403 0 157900 -326.95169 -326.95169 -42.441028 -84.883603 125.25439 -167.69388 -326.95169 0 158000 -326.95229 -326.95229 -3.0241036 -0.30958688 2.6295536 -11.392278 -326.95229 0 158100 -326.95231 -326.95231 1.5722196 1.8091834 0.90648191 2.0009936 -326.95231 0 158200 -326.95231 -326.95231 0.24255855 0.36517036 0.47565674 -0.11315145 -326.95231 0 158300 -326.95231 -326.95231 0.0043583987 -0.00053128949 -0.00061488198 0.014221368 -326.95231 0 158400 -326.95231 -326.95231 2.8389483e-06 1.5292274e-05 -4.4943923e-06 -2.2810365e-06 -326.95231 0 158473 -326.95231 -326.95231 -1.237593e-07 -1.2343409e-07 -1.3613729e-07 -1.1170652e-07 -326.95231 0 Loop time of 0.964461 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.944034927 -326.952310174 -326.952310174 Force two-norm initial, final = 1.4259 3.49092e-10 Force max component initial, final = 1.35183 1.69679e-10 Final line search alpha, max atom move = 1 1.69679e-10 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73158 | 0.73158 | 0.73158 | 0.0 | 75.85 Neigh | 0.11306 | 0.11306 | 0.11306 | 0.0 | 11.72 Comm | 0.03678 | 0.03678 | 0.03678 | 0.0 | 3.81 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.001163 | 0.001163 | 0.001163 | 0.0 | 0.12 Other | | 0.08173 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 163 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158473 -327.08826 -327.08826 -260.91482 -84.424475 238.42558 -936.74557 -327.08826 0 158500 -327.09392 -327.09392 5.1445095 162.84501 -2.4243865 -144.98709 -327.09392 0 158600 -327.09439 -327.09439 36.555266 65.060526 4.7571966 39.848075 -327.09439 0 158700 -327.0944 -327.0944 -0.048922677 0.54876381 -0.72584926 0.030317424 -327.0944 0 158800 -327.0944 -327.0944 0.20723677 0.058261051 0.1351964 0.42825288 -327.0944 0 158900 -327.0944 -327.0944 -0.26058987 0.17415273 -0.30961437 -0.64630798 -327.0944 0 159000 -327.0944 -327.0944 -0.0036858343 -0.0038161269 -0.0042548989 -0.0029864769 -327.0944 0 159100 -327.0944 -327.0944 0.00061130151 0.0021488237 0.00024396037 -0.00055887958 -327.0944 0 159200 -327.0944 -327.0944 -0.0001778016 -0.00015392951 -0.00019051771 -0.00018895758 -327.0944 0 159208 -327.0944 -327.0944 -6.0669068e-06 -5.867251e-06 -0.00012182747 0.00010949401 -327.0944 0 Loop time of 1.06781 on 1 procs for 735 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.088256511 -327.094399371 -327.094399371 Force two-norm initial, final = 1.25528 2.0494e-07 Force max component initial, final = 1.16763 1.51791e-07 Final line search alpha, max atom move = 1 1.51791e-07 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87851 | 0.87851 | 0.87851 | 0.0 | 82.27 Neigh | 0.052916 | 0.052916 | 0.052916 | 0.0 | 4.96 Comm | 0.037156 | 0.037156 | 0.037156 | 0.0 | 3.48 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0014093 | 0.0014093 | 0.0014093 | 0.0 | 0.13 Other | | 0.09761 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159208 -327.20115 -327.20115 -177.10216 -116.11928 297.16776 -712.35497 -327.20115 0 159300 -327.20478 -327.20478 -4.8103634 -2.9583089 0.058317697 -11.531099 -327.20478 0 159400 -327.2048 -327.2048 -0.36289615 -1.9225817 0.1503713 0.68352199 -327.2048 0 159500 -327.2048 -327.2048 -0.024577468 -0.01109996 0.009839192 -0.072471636 -327.2048 0 159600 -327.2048 -327.2048 -9.1546217e-05 -8.3506386e-05 -3.8813406e-05 -0.00015231886 -327.2048 0 159700 -327.2048 -327.2048 -2.5341996e-05 -4.6820679e-05 -3.9635547e-05 1.0430238e-05 -327.2048 0 159800 -327.2048 -327.2048 -2.6277739e-08 -3.621877e-08 -8.0154876e-09 -3.459896e-08 -327.2048 0 159850 -327.2048 -327.2048 -1.1407452e-09 7.5215894e-10 1.1459035e-09 -5.320298e-09 -327.2048 0 Loop time of 0.937021 on 1 procs for 642 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.201152208 -327.204800619 -327.204800619 Force two-norm initial, final = 1.0065 8.5266e-12 Force max component initial, final = 0.887673 6.63073e-12 Final line search alpha, max atom move = 1 6.63073e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7668 | 0.7668 | 0.7668 | 0.0 | 81.83 Neigh | 0.050465 | 0.050465 | 0.050465 | 0.0 | 5.39 Comm | 0.0328 | 0.0328 | 0.0328 | 0.0 | 3.50 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.0012276 | 0.0012276 | 0.0012276 | 0.0 | 0.13 Other | | 0.08556 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 72 Dangerous builds = 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 : 159850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159850 -327.27443 -327.27443 -114.92963 -231.0632 346.25152 -459.97722 -327.27443 0 159900 -327.27596 -327.27596 -2.6623454 9.2281568 -15.363594 -1.8515991 -327.27596 0 160000 -327.27604 -327.27604 2.3814555 11.224113 2.4184361 -6.4981826 -327.27604 0 160100 -327.27604 -327.27604 -2.285776 -3.1819292 -0.20153517 -3.4738635 -327.27604 0 160200 -327.27604 -327.27604 -1.5926033 -2.6070438 -1.4230957 -0.74767032 -327.27604 0 160300 -327.27605 -327.27605 0.16190944 0.47237821 0.80120842 -0.78785832 -327.27605 0 160400 -327.27605 -327.27605 0.024425737 0.030957296 0.017722612 0.024597302 -327.27605 0 160500 -327.27605 -327.27605 -0.00017209954 -3.3508331e-05 0.00035371093 -0.00083650121 -327.27605 0 160600 -327.27605 -327.27605 5.8528756e-07 -2.7514833e-05 2.4701196e-05 4.5694994e-06 -327.27605 0 160685 -327.27605 -327.27605 -3.9452787e-10 2.1629981e-09 5.1174731e-09 -8.4640548e-09 -327.27605 0 Loop time of 1.20612 on 1 procs for 835 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.27443492 -327.276046958 -327.276046958 Force two-norm initial, final = 0.791344 1.82919e-11 Force max component initial, final = 0.573073 1.05463e-11 Final line search alpha, max atom move = 1 1.05463e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.003 | 1.003 | 1.003 | 0.0 | 83.16 Neigh | 0.048393 | 0.048393 | 0.048393 | 0.0 | 4.01 Comm | 0.041301 | 0.041301 | 0.041301 | 0.0 | 3.42 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.02 Modify | 0.0016081 | 0.0016081 | 0.0016081 | 0.0 | 0.13 Other | | 0.1115 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 69 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 : 160685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160685 -327.30695 -327.30695 -51.720589 -275.04187 317.63112 -197.75102 -327.30695 0 160700 -327.30729 -327.30729 14.336694 25.838326 3.6644342 13.507322 -327.30729 0 160800 -327.30734 -327.30734 0.89580115 0.81299081 0.49019922 1.3842134 -327.30734 0 160900 -327.30734 -327.30734 0.86574594 1.5598367 0.74488514 0.29251597 -327.30734 0 161000 -327.30734 -327.30734 0.12556758 -0.0040817169 0.1581464 0.22263804 -327.30734 0 161100 -327.30734 -327.30734 0.026449069 -0.021297106 0.062250373 0.038393939 -327.30734 0 161163 -327.30734 -327.30734 -0.0008054251 -0.00076435584 -0.00043387005 -0.0012180494 -327.30734 0 Loop time of 0.696775 on 1 procs for 478 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 = -327.306947417 -327.307341227 -327.307341227 Force two-norm initial, final = 0.583591 1.91703e-06 Force max component initial, final = 0.395681 1.51742e-06 Final line search alpha, max atom move = 1 1.51742e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5789 | 0.5789 | 0.5789 | 0.0 | 83.08 Neigh | 0.028203 | 0.028203 | 0.028203 | 0.0 | 4.05 Comm | 0.023703 | 0.023703 | 0.023703 | 0.0 | 3.40 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.03 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.13 Other | | 0.06486 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 40 Dangerous builds = 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 : 161163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161163 -327.30193 -327.30193 7.235275 -423.7957 401.2382 44.263327 -327.30193 0 161200 -327.30212 -327.30212 0.92329197 1.4947321 0.0092997994 1.265844 -327.30212 0 161300 -327.30213 -327.30213 1.1259701 1.2676688 1.6126276 0.49761374 -327.30213 0 161400 -327.30213 -327.30213 0.20265739 -0.20511904 0.15102339 0.66206783 -327.30213 0 161500 -327.30213 -327.30213 -0.00016207219 0.0083158335 -0.036770401 0.027968351 -327.30213 0 161600 -327.30213 -327.30213 7.6726059e-05 5.9406504e-05 6.7293421e-05 0.00010347825 -327.30213 0 161615 -327.30213 -327.30213 -0.00030133285 -0.00030410972 -0.00032645031 -0.00027343852 -327.30213 0 Loop time of 0.637051 on 1 procs for 452 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 = -327.301926411 -327.302128634 -327.302128634 Force two-norm initial, final = 0.729626 6.53594e-07 Force max component initial, final = 0.527905 4.06525e-07 Final line search alpha, max atom move = 1 4.06525e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54478 | 0.54478 | 0.54478 | 0.0 | 85.52 Neigh | 0.010082 | 0.010082 | 0.010082 | 0.0 | 1.58 Comm | 0.020978 | 0.020978 | 0.020978 | 0.0 | 3.29 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.03 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.14 Other | | 0.06017 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161615 -327.25459 -327.25459 78.266382 1.7732503 -75.665608 308.6915 -327.25459 0 161700 -327.25525 -327.25525 -4.3689898 -1.4147552 5.336894 -17.029108 -327.25525 0 161800 -327.25526 -327.25526 1.4473514 2.061427 0.0077875796 2.2728396 -327.25526 0 161900 -327.25526 -327.25526 -0.16955831 1.384505 -0.89643925 -0.99674068 -327.25526 0 162000 -327.25526 -327.25526 0.089520488 -0.065523425 0.57383309 -0.2397482 -327.25526 0 162100 -327.25526 -327.25526 0.011630231 0.02054298 -0.013390909 0.027738621 -327.25526 0 162200 -327.25526 -327.25526 1.055353e-06 7.5709813e-06 4.4909562e-05 -4.9314485e-05 -327.25526 0 162204 -327.25526 -327.25526 0.000139857 1.3417442e-05 0.00019262265 0.00021353089 -327.25526 0 Loop time of 0.862167 on 1 procs for 589 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.254592882 -327.255258074 -327.255258074 Force two-norm initial, final = 0.411891 5.02287e-07 Force max component initial, final = 0.384527 2.65969e-07 Final line search alpha, max atom move = 1 2.65969e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70726 | 0.70726 | 0.70726 | 0.0 | 82.03 Neigh | 0.048082 | 0.048082 | 0.048082 | 0.0 | 5.58 Comm | 0.029184 | 0.029184 | 0.029184 | 0.0 | 3.38 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.13 Other | | 0.07633 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162204 -327.2099 -327.2099 73.068673 -458.02966 373.73162 303.50406 -327.2099 0 162300 -327.21071 -327.21071 4.1300946 2.5018153 6.3032359 3.5852326 -327.21071 0 162400 -327.21071 -327.21071 0.3811288 0.59428319 -0.15943052 0.70853373 -327.21071 0 162500 -327.21071 -327.21071 0.1076444 0.023937874 -0.095290642 0.39428598 -327.21071 0 162600 -327.21071 -327.21071 -0.0050301554 -0.005347442 -0.0057272225 -0.0040158018 -327.21071 0 162700 -327.21071 -327.21071 -1.2104959e-06 1.0537293e-05 7.9630221e-06 -2.2131803e-05 -327.21071 0 162800 -327.21071 -327.21071 -1.8287375e-09 1.1248066e-08 -1.1157467e-08 -5.576811e-09 -327.21071 0 162900 -327.21071 -327.21071 -5.3347096e-09 -6.2930589e-09 -8.1524207e-09 -1.5586493e-09 -327.21071 0 Loop time of 0.982523 on 1 procs for 696 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.209904069 -327.210708641 -327.210708641 Force two-norm initial, final = 0.835462 1.32314e-11 Force max component initial, final = 0.570597 1.0154e-11 Final line search alpha, max atom move = 1 1.0154e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83331 | 0.83331 | 0.83331 | 0.0 | 84.81 Neigh | 0.026493 | 0.026493 | 0.026493 | 0.0 | 2.70 Comm | 0.031749 | 0.031749 | 0.031749 | 0.0 | 3.23 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.0013371 | 0.0013371 | 0.0013371 | 0.0 | 0.14 Other | | 0.08948 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 38 Dangerous builds = 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 : 162900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162900 -327.14629 -327.14629 105.62312 -465.28425 356.37288 425.78073 -327.14629 0 163000 -327.14765 -327.14765 0.30194935 -19.220993 13.670476 6.4563643 -327.14765 0 163100 -327.14766 -327.14766 -0.39729891 -0.37908699 -0.9429653 0.13015556 -327.14766 0 163200 -327.14766 -327.14766 0.00097329419 -0.37274867 0.09824626 0.27742229 -327.14766 0 163300 -327.14766 -327.14766 -0.00036983362 0.0047515162 -0.0010736775 -0.0047873395 -327.14766 0 163398 -327.14766 -327.14766 -2.9381155e-07 -6.6583989e-07 -2.586835e-06 2.3712402e-06 -327.14766 0 Loop time of 0.743935 on 1 procs for 498 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 = -327.14629318 -327.147662796 -327.147662796 Force two-norm initial, final = 0.915872 5.83047e-09 Force max component initial, final = 0.579677 3.22238e-09 Final line search alpha, max atom move = 1 3.22238e-09 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59826 | 0.59826 | 0.59826 | 0.0 | 80.42 Neigh | 0.054538 | 0.054538 | 0.054538 | 0.0 | 7.33 Comm | 0.025659 | 0.025659 | 0.025659 | 0.0 | 3.45 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.13 Other | | 0.06441 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 78 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163398 -327.07458 -327.07458 121.481 -440.33821 323.64607 481.13515 -327.07458 0 163400 -327.07481 -327.07481 44.349226 97.637066 47.970529 -12.559918 -327.07481 0 163500 -327.07622 -327.07622 7.7442479 2.8833545 10.879356 9.4700332 -327.07622 0 163600 -327.07622 -327.07622 -0.80711473 -1.3625469 -0.57788396 -0.48091334 -327.07622 0 163700 -327.07622 -327.07622 -0.30603412 0.99215094 -1.1430001 -0.76725316 -327.07622 0 163800 -327.07622 -327.07622 0.073504466 0.23661108 -0.21670693 0.20060925 -327.07622 0 163900 -327.07622 -327.07622 2.5290651e-05 0.00027044158 -0.00011301675 -8.1552876e-05 -327.07622 0 164000 -327.07622 -327.07622 -2.2681335e-05 -4.5124666e-05 -3.8278143e-06 -1.9091525e-05 -327.07622 0 164100 -327.07622 -327.07622 -2.0360732e-08 4.5382527e-09 -9.3860011e-08 2.8239561e-08 -327.07622 0 164121 -327.07622 -327.07622 4.1722217e-09 9.0299807e-09 6.674006e-09 -3.1873217e-09 -327.07622 0 Loop time of 1.02344 on 1 procs for 723 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 = -327.074575564 -327.076220963 -327.076220963 Force two-norm initial, final = 0.923869 3.39971e-11 Force max component initial, final = 0.59949 1.12561e-11 Final line search alpha, max atom move = 1 1.12561e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86872 | 0.86872 | 0.86872 | 0.0 | 84.88 Neigh | 0.026642 | 0.026642 | 0.026642 | 0.0 | 2.60 Comm | 0.032957 | 0.032957 | 0.032957 | 0.0 | 3.22 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.0013921 | 0.0013921 | 0.0013921 | 0.0 | 0.14 Other | | 0.09352 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164121 -327.0037 -327.0037 139.09802 -366.90718 301.76429 482.43696 -327.0037 0 164200 -327.00527 -327.00527 -0.46011884 -1.1394573 -3.5919785 3.3510793 -327.00527 0 164300 -327.00529 -327.00529 -0.10379722 -0.13634507 0.0023062417 -0.17735284 -327.00529 0 164400 -327.00529 -327.00529 0.0038472046 0.12133278 0.026133945 -0.13592511 -327.00529 0 164500 -327.00529 -327.00529 0.39277093 0.58038066 0.15790869 0.44002345 -327.00529 0 164584 -327.00529 -327.00529 0.0065224938 0.0044366735 0.0099225827 0.0052082252 -327.00529 0 Loop time of 0.678202 on 1 procs for 463 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 = -327.00369608 -327.005287776 -327.005287776 Force two-norm initial, final = 0.861447 1.63126e-05 Force max component initial, final = 0.601188 1.23646e-05 Final line search alpha, max atom move = 1 1.23646e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55639 | 0.55639 | 0.55639 | 0.0 | 82.04 Neigh | 0.038065 | 0.038065 | 0.038065 | 0.0 | 5.61 Comm | 0.022913 | 0.022913 | 0.022913 | 0.0 | 3.38 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.13 Other | | 0.05984 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164584 -326.94143 -326.94143 125.60993 -297.63634 246.64873 427.8174 -326.94143 0 164600 -326.94248 -326.94248 2.6904177 2.8473224 9.541263 -4.3173323 -326.94248 0 164700 -326.94271 -326.94271 5.6781168 11.949642 3.943955 1.1407532 -326.94271 0 164800 -326.94271 -326.94271 -0.11201557 3.6275604 -0.80099656 -3.1626106 -326.94271 0 164900 -326.94271 -326.94271 -1.4453563 -0.7118745 -1.3815517 -2.2426427 -326.94271 0 165000 -326.94271 -326.94271 0.021584166 0.045576268 -0.0076917211 0.02686795 -326.94271 0 165100 -326.94271 -326.94271 6.5789904e-06 -2.1285659e-05 -8.5403394e-06 4.956297e-05 -326.94271 0 165200 -326.94271 -326.94271 2.7543875e-07 1.2427179e-06 1.3095736e-05 -1.3512137e-05 -326.94271 0 165300 -326.94271 -326.94271 -2.0230977e-08 3.235462e-09 -2.7415001e-09 -6.1186893e-08 -326.94271 0 165302 -326.94271 -326.94271 3.1573501e-09 4.2472873e-09 -5.0927028e-09 1.0317466e-08 -326.94271 0 Loop time of 1.03275 on 1 procs for 718 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 = -326.941433029 -326.942712148 -326.942712148 Force two-norm initial, final = 0.734736 1.86503e-11 Force max component initial, final = 0.533201 1.28585e-11 Final line search alpha, max atom move = 1 1.28585e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86135 | 0.86135 | 0.86135 | 0.0 | 83.40 Neigh | 0.043437 | 0.043437 | 0.043437 | 0.0 | 4.21 Comm | 0.033947 | 0.033947 | 0.033947 | 0.0 | 3.29 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0013742 | 0.0013742 | 0.0013742 | 0.0 | 0.13 Other | | 0.09245 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165302 -326.89318 -326.89318 85.157022 -236.45932 164.96816 326.96222 -326.89318 0 165400 -326.89389 -326.89389 2.4824598 -0.87678088 3.0411491 5.2830113 -326.89389 0 165500 -326.89389 -326.89389 0.33440059 1.3277871 1.2704698 -1.5950551 -326.89389 0 165600 -326.89389 -326.89389 -1.725282 -0.22810362 -1.9566911 -2.9910514 -326.89389 0 165700 -326.89389 -326.89389 0.45086372 0.13937627 0.71083003 0.50238486 -326.89389 0 165800 -326.89389 -326.89389 -0.011170341 -0.0066337415 0.0031719864 -0.030049268 -326.89389 0 165814 -326.89389 -326.89389 -0.001106319 0.003456389 -0.0014079716 -0.0053673746 -326.89389 0 Loop time of 0.735919 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.893175897 -326.893890994 -326.893890994 Force two-norm initial, final = 0.555827 1.09574e-05 Force max component initial, final = 0.407571 6.69028e-06 Final line search alpha, max atom move = 1 6.69028e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61612 | 0.61612 | 0.61612 | 0.0 | 83.72 Neigh | 0.028157 | 0.028157 | 0.028157 | 0.0 | 3.83 Comm | 0.024173 | 0.024173 | 0.024173 | 0.0 | 3.28 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.13 Other | | 0.06632 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 165814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165814 -326.86192 -326.86192 89.618298 -135.38504 146.34267 257.89726 -326.86192 0 165900 -326.86233 -326.86233 0.26051288 -11.571294 0.37037175 11.982461 -326.86233 0 166000 -326.86234 -326.86234 0.19526671 0.10186577 0.20423888 0.27969549 -326.86234 0 166100 -326.86234 -326.86234 0.015187506 -0.091637189 0.11984353 0.017356174 -326.86234 0 166191 -326.86234 -326.86234 0.00037851933 0.0099604583 -0.015163875 0.0063389749 -326.86234 0 Loop time of 0.561163 on 1 procs for 377 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 = -326.861918929 -326.86233953 -326.86233953 Force two-norm initial, final = 0.414323 2.40808e-05 Force max component initial, final = 0.321509 1.89044e-05 Final line search alpha, max atom move = 1 1.89044e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46158 | 0.46158 | 0.46158 | 0.0 | 82.25 Neigh | 0.028273 | 0.028273 | 0.028273 | 0.0 | 5.04 Comm | 0.019031 | 0.019031 | 0.019031 | 0.0 | 3.39 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.13 Other | | 0.05142 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 166191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166191 -326.84982 -326.84982 5.8454211 -79.157005 21.849886 74.843382 -326.84982 0 166200 -326.84985 -326.84985 3.3756081 -8.395825 -7.5945739 26.117223 -326.84985 0 166300 -326.84986 -326.84986 0.62536586 1.1218292 -0.010709286 0.76497769 -326.84986 0 166400 -326.84986 -326.84986 0.12442017 -0.026972538 0.28447416 0.11575888 -326.84986 0 166500 -326.84986 -326.84986 0.21760738 0.46976529 0.071449058 0.1116078 -326.84986 0 166600 -326.84986 -326.84986 0.010572291 -0.038771804 0.097624915 -0.027136237 -326.84986 0 166646 -326.84986 -326.84986 0.0037170177 0.017189732 -0.0064660662 0.00042738744 -326.84986 0 Loop time of 0.648541 on 1 procs for 455 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 = -326.849816332 -326.849858275 -326.849858275 Force two-norm initial, final = 0.141238 2.2996e-05 Force max component initial, final = 0.0986925 2.14332e-05 Final line search alpha, max atom move = 1 2.14332e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5574 | 0.5574 | 0.5574 | 0.0 | 85.95 Neigh | 0.0098367 | 0.0098367 | 0.0098367 | 0.0 | 1.52 Comm | 0.020474 | 0.020474 | 0.020474 | 0.0 | 3.16 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.14 Other | | 0.0598 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 166646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166646 -326.85609 -326.85609 42.292458 110.23382 11.123541 5.520015 -326.85609 0 166700 -326.8561 -326.8561 -0.28095694 -0.36310591 -0.10221017 -0.37755474 -326.8561 0 166800 -326.8561 -326.8561 0.013975333 0.060765332 0.036783548 -0.055622882 -326.8561 0 166900 -326.8561 -326.8561 -0.0063199391 0.0038829824 -0.014036429 -0.0088063706 -326.8561 0 166981 -326.8561 -326.8561 2.9161687e-05 -0.0020893484 0.0021250948 5.1738681e-05 -326.8561 0 Loop time of 0.467218 on 1 procs for 335 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 = -326.856091892 -326.856103387 -326.856103387 Force two-norm initial, final = 0.139243 4.27084e-06 Force max component initial, final = 0.13744 2.64972e-06 Final line search alpha, max atom move = 1 2.64972e-06 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40533 | 0.40533 | 0.40533 | 0.0 | 86.75 Neigh | 0.0028131 | 0.0028131 | 0.0028131 | 0.0 | 0.60 Comm | 0.014576 | 0.014576 | 0.014576 | 0.0 | 3.12 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.14 Other | | 0.04375 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166981 -326.88206 -326.88206 -25.665871 188.28965 -129.05383 -136.23343 -326.88206 0 167000 -326.88227 -326.88227 -11.380504 -7.8712574 19.818768 -46.089022 -326.88227 0 167100 -326.8823 -326.8823 -0.16698649 -0.79424348 -2.7788873 3.0721714 -326.8823 0 167200 -326.8823 -326.8823 -0.19157491 -0.42303341 -1.2146554 1.0629641 -326.8823 0 167300 -326.88231 -326.88231 0.64301427 0.99050004 0.84069101 0.09785176 -326.88231 0 167400 -326.88231 -326.88231 -0.54264667 -0.80869212 -0.42575103 -0.39349684 -326.88231 0 167500 -326.88231 -326.88231 0.032002589 0.036134489 0.077764466 -0.017891187 -326.88231 0 167600 -326.88231 -326.88231 0.0011633046 -0.010188651 -0.0068765428 0.020555107 -326.88231 0 167700 -326.88231 -326.88231 0.0088119654 0.01392498 0.0083222152 0.0041887015 -326.88231 0 167800 -326.88231 -326.88231 8.3395996e-07 5.875412e-07 6.9173156e-07 1.2226071e-06 -326.88231 0 167870 -326.88231 -326.88231 2.6635921e-08 -5.4047137e-07 -2.4966753e-10 6.206288e-07 -326.88231 0 Loop time of 1.24419 on 1 procs for 889 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 = -326.882058103 -326.882305476 -326.882305476 Force two-norm initial, final = 0.338091 1.11686e-09 Force max component initial, final = 0.23477 7.73846e-10 Final line search alpha, max atom move = 1 7.73846e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.064 | 1.064 | 1.064 | 0.0 | 85.52 Neigh | 0.023734 | 0.023734 | 0.023734 | 0.0 | 1.91 Comm | 0.039763 | 0.039763 | 0.039763 | 0.0 | 3.20 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0017149 | 0.0017149 | 0.0017149 | 0.0 | 0.14 Other | | 0.1147 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 167870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167870 -326.92591 -326.92591 -39.021498 248.63931 -118.95018 -246.75363 -326.92591 0 167900 -326.92641 -326.92641 -23.607122 -19.397046 -25.032761 -26.391557 -326.92641 0 168000 -326.92645 -326.92645 1.454936 1.4579224 2.2635067 0.64337896 -326.92645 0 168100 -326.92645 -326.92645 -0.564798 -1.4308522 -0.29154645 0.028004608 -326.92645 0 168200 -326.92645 -326.92645 -0.41275246 0.19558477 -0.47396921 -0.95987293 -326.92645 0 168300 -326.92645 -326.92645 -0.02928125 -0.079923566 0.042540881 -0.050461064 -326.92645 0 168400 -326.92645 -326.92645 -0.005772264 -0.0049186873 -0.013892947 0.0014948423 -326.92645 0 168443 -326.92645 -326.92645 -0.0053577901 0.015939709 -0.022667919 -0.0093451596 -326.92645 0 Loop time of 0.844883 on 1 procs for 573 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 = -326.925907307 -326.926447326 -326.926447326 Force two-norm initial, final = 0.472718 3.87984e-05 Force max component initial, final = 0.309997 2.82626e-05 Final line search alpha, max atom move = 1 2.82626e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68743 | 0.68743 | 0.68743 | 0.0 | 81.36 Neigh | 0.053313 | 0.053313 | 0.053313 | 0.0 | 6.31 Comm | 0.02882 | 0.02882 | 0.02882 | 0.0 | 3.41 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.13 Other | | 0.07405 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168443 -326.98335 -326.98335 -112.02664 267.53118 -211.63598 -391.9751 -326.98335 0 168500 -326.98441 -326.98441 -5.2421559 -8.5372805 -11.364794 4.1756067 -326.98441 0 168600 -326.98444 -326.98444 -0.31292655 -0.56490071 -0.13650319 -0.23737574 -326.98444 0 168700 -326.98444 -326.98444 0.022842805 0.12345049 -0.1422821 0.087360032 -326.98444 0 168800 -326.98444 -326.98444 -0.00089446547 0.016591106 0.0030135935 -0.022288096 -326.98444 0 168899 -326.98444 -326.98444 2.3038364e-06 6.0155445e-06 -1.9132763e-06 2.8092411e-06 -326.98444 0 Loop time of 0.663522 on 1 procs for 456 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 = -326.983349745 -326.984440607 -326.984440607 Force two-norm initial, final = 0.663141 2.71706e-08 Force max component initial, final = 0.48868 7.49741e-09 Final line search alpha, max atom move = 1 7.49741e-09 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54763 | 0.54763 | 0.54763 | 0.0 | 82.53 Neigh | 0.033596 | 0.033596 | 0.033596 | 0.0 | 5.06 Comm | 0.022263 | 0.022263 | 0.022263 | 0.0 | 3.36 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.13 Other | | 0.05906 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 168899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168899 -327.05065 -327.05065 -127.47939 344.76627 -277.26462 -449.93983 -327.05065 0 168900 -327.05081 -327.05081 103.60935 161.84648 27.00884 121.97274 -327.05081 0 169000 -327.05211 -327.05211 7.3656231 8.967191 -9.9513577 23.081036 -327.05211 0 169100 -327.05212 -327.05212 0.37492893 0.63912785 0.12118242 0.36447653 -327.05212 0 169200 -327.05212 -327.05212 0.0055445313 -0.0085350126 0.02839442 -0.0032258139 -327.05212 0 169300 -327.05212 -327.05212 0.00060347876 -0.020335183 0.013829713 0.0083159066 -327.05212 0 169400 -327.05212 -327.05212 1.0688952e-07 -9.0597622e-07 1.0155505e-06 2.1109427e-07 -327.05212 0 169500 -327.05212 -327.05212 -2.4285953e-08 -3.1281795e-08 -1.6740709e-08 -2.4835354e-08 -327.05212 0 169559 -327.05212 -327.05212 5.6042265e-09 6.2162707e-09 4.1053158e-09 6.4910932e-09 -327.05212 0 Loop time of 0.949929 on 1 procs for 660 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.050650664 -327.052118034 -327.052118034 Force two-norm initial, final = 0.803231 1.54226e-11 Force max component initial, final = 0.560877 8.0921e-12 Final line search alpha, max atom move = 1 8.0921e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79116 | 0.79116 | 0.79116 | 0.0 | 83.29 Neigh | 0.0407 | 0.0407 | 0.0407 | 0.0 | 4.28 Comm | 0.031446 | 0.031446 | 0.031446 | 0.0 | 3.31 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.13 Other | | 0.0852 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 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 : 169559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169559 -327.11953 -327.11953 -111.17051 417.59829 -298.03277 -453.07706 -327.11953 0 169600 -327.12102 -327.12102 2.629587 -1.1675279 -1.9734702 11.029759 -327.12102 0 169700 -327.12108 -327.12108 0.64622184 0.53241517 -0.48704275 1.8932931 -327.12108 0 169800 -327.12108 -327.12108 -0.79799153 -0.087813439 -0.017921099 -2.2882401 -327.12108 0 169900 -327.12108 -327.12108 -0.27816547 -0.72506072 0.19781098 -0.30724668 -327.12108 0 170000 -327.12109 -327.12109 -0.03033743 -0.042643414 0.0010487622 -0.049417639 -327.12109 0 170100 -327.12109 -327.12109 -0.00053455703 -0.0037022204 -0.0013473776 0.0034459269 -327.12109 0 170197 -327.12109 -327.12109 8.0845267e-05 -8.1533055e-08 3.0808626e-05 0.00021180871 -327.12109 0 Loop time of 0.918767 on 1 procs for 638 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.119533425 -327.121085025 -327.121085025 Force two-norm initial, final = 0.868978 2.96157e-07 Force max component initial, final = 0.564709 2.64021e-07 Final line search alpha, max atom move = 1 2.64021e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76587 | 0.76587 | 0.76587 | 0.0 | 83.36 Neigh | 0.039041 | 0.039041 | 0.039041 | 0.0 | 4.25 Comm | 0.030318 | 0.030318 | 0.030318 | 0.0 | 3.30 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0012214 | 0.0012214 | 0.0012214 | 0.0 | 0.13 Other | | 0.08217 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 170197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170197 -327.1813 -327.1813 -97.703488 446.13093 -331.65204 -407.58936 -327.1813 0 170200 -327.18156 -327.18156 24.419066 -54.345306 241.54682 -113.94432 -327.18156 0 170300 -327.18274 -327.18274 -1.2707255 -6.6199901 -9.9141276 12.721941 -327.18274 0 170400 -327.18275 -327.18275 0.035807681 -0.22413202 -0.28339489 0.61494995 -327.18275 0 170500 -327.18275 -327.18275 -0.31469586 -0.39126653 -0.18893254 -0.36388851 -327.18275 0 170600 -327.18275 -327.18275 0.094616845 0.031210507 0.20680417 0.045835853 -327.18275 0 170700 -327.18275 -327.18275 0.12389141 0.15576239 0.12645336 0.089458482 -327.18275 0 170800 -327.18275 -327.18275 -0.019588848 -0.019689915 -0.0047275357 -0.034349094 -327.18275 0 170900 -327.18275 -327.18275 -0.041744187 -0.036975851 -0.076318999 -0.01193771 -327.18275 0 171000 -327.18275 -327.18275 0.00013281088 0.00024851972 0.0003836684 -0.00023375548 -327.18275 0 171100 -327.18275 -327.18275 -3.4337749e-07 -1.2078841e-06 1.1925164e-06 -1.0147648e-06 -327.18275 0 171200 -327.18275 -327.18275 -2.6607059e-08 -1.308461e-07 6.8325046e-08 -1.7300121e-08 -327.18275 0 171221 -327.18275 -327.18275 4.074265e-09 1.848452e-08 -1.0131402e-08 3.8696774e-09 -327.18275 0 Loop time of 1.48353 on 1 procs for 1024 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.181303589 -327.182746569 -327.182746569 Force two-norm initial, final = 0.872144 7.58888e-11 Force max component initial, final = 0.555984 2.30259e-11 Final line search alpha, max atom move = 1 2.30259e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2336 | 1.2336 | 1.2336 | 0.0 | 83.16 Neigh | 0.065828 | 0.065828 | 0.065828 | 0.0 | 4.44 Comm | 0.049107 | 0.049107 | 0.049107 | 0.0 | 3.31 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.02 Modify | 0.0019777 | 0.0019777 | 0.0019777 | 0.0 | 0.13 Other | | 0.1326 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171221 -327.22769 -327.22769 -71.978878 443.946 -354.16448 -305.71816 -327.22769 0 171300 -327.22851 -327.22851 -4.6785573 5.3823262 -4.6443806 -14.773617 -327.22851 0 171400 -327.22852 -327.22852 0.16099829 1.7890732 -0.426441 -0.87963736 -327.22852 0 171500 -327.22852 -327.22852 0.07546608 0.056617726 -1.0978717 1.2676522 -327.22852 0 171600 -327.22852 -327.22852 -0.15604813 -0.43945449 -0.51398522 0.48529532 -327.22852 0 171700 -327.22852 -327.22852 0.094091726 -0.020096098 0.312522 -0.010150723 -327.22852 0 171800 -327.22852 -327.22852 0.099288466 0.18940255 0.024132077 0.084330773 -327.22852 0 171900 -327.22852 -327.22852 0.03499527 0.025897351 0.036754782 0.042333676 -327.22852 0 172000 -327.22852 -327.22852 -0.00032610567 0.00016153351 0.0011922106 -0.0023320611 -327.22852 0 172063 -327.22852 -327.22852 0.00042921316 0.00027984232 0.00049735843 0.00051043873 -327.22852 0 Loop time of 1.21874 on 1 procs for 842 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.227687541 -327.228523227 -327.228523227 Force two-norm initial, final = 0.811701 9.68821e-07 Force max component initial, final = 0.553185 6.36088e-07 Final line search alpha, max atom move = 1 6.36088e-07 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0188 | 1.0188 | 1.0188 | 0.0 | 83.60 Neigh | 0.048464 | 0.048464 | 0.048464 | 0.0 | 3.98 Comm | 0.04009 | 0.04009 | 0.04009 | 0.0 | 3.29 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.02 Modify | 0.0016291 | 0.0016291 | 0.0016291 | 0.0 | 0.13 Other | | 0.1095 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 69 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172063 -327.24879 -327.24879 -31.850276 407.0699 -361.07599 -141.54474 -327.24879 0 172100 -327.24914 -327.24914 0.012559358 -0.33792857 -2.3056575 2.6812642 -327.24914 0 172200 -327.24916 -327.24916 -0.56038661 -0.35193411 -0.46344205 -0.86578367 -327.24916 0 172300 -327.24916 -327.24916 -1.2362236 -2.4030879 -0.90966883 -0.39591407 -327.24916 0 172400 -327.24916 -327.24916 -0.0052821952 0.0062872777 0.068144344 -0.090278207 -327.24916 0 172500 -327.24916 -327.24916 -0.00088424234 -0.0038143513 -0.0046451259 0.0058067502 -327.24916 0 172600 -327.24916 -327.24916 -0.00013622776 -1.0563987e-05 2.9197699e-05 -0.00042731699 -327.24916 0 172624 -327.24916 -327.24916 -6.6023539e-05 -0.00019337028 8.9831401e-06 -1.3683474e-05 -327.24916 0 Loop time of 0.807429 on 1 procs for 561 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.248790984 -327.249163321 -327.249163321 Force two-norm initial, final = 0.703097 2.43729e-07 Force max component initial, final = 0.507197 2.4085e-07 Final line search alpha, max atom move = 1 2.4085e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6783 | 0.6783 | 0.6783 | 0.0 | 84.01 Neigh | 0.027884 | 0.027884 | 0.027884 | 0.0 | 3.45 Comm | 0.026664 | 0.026664 | 0.026664 | 0.0 | 3.30 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.14 Other | | 0.07331 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 172624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172624 -327.23581 -327.23581 22.370897 300.16328 -351.34298 118.29239 -327.23581 0 172700 -327.23599 -327.23599 -2.4847486 -2.1375523 2.8985371 -8.2152307 -327.23599 0 172800 -327.236 -327.236 0.71125523 -0.55774556 2.0291537 0.66235751 -327.236 0 172900 -327.236 -327.236 0.0035546108 0.015314298 -0.0033416198 -0.001308846 -327.236 0 172944 -327.236 -327.236 0.0058672184 0.0032290932 0.0070483022 0.0073242597 -327.236 0 Loop time of 0.462653 on 1 procs for 320 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 = -327.235813155 -327.235995394 -327.235995394 Force two-norm initial, final = 0.59558 1.52692e-05 Force max component initial, final = 0.437748 9.12518e-06 Final line search alpha, max atom move = 1 9.12518e-06 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38809 | 0.38809 | 0.38809 | 0.0 | 83.88 Neigh | 0.015514 | 0.015514 | 0.015514 | 0.0 | 3.35 Comm | 0.015636 | 0.015636 | 0.015636 | 0.0 | 3.38 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.14 Other | | 0.0427 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 22 Dangerous builds = 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 : 172944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172944 -327.18364 -327.18364 118.73088 260.73553 -264.08142 359.53852 -327.18364 0 173000 -327.18462 -327.18462 -7.2473853 0.27842392 -4.0715768 -17.949003 -327.18462 0 173100 -327.18464 -327.18464 1.6015344 2.7061829 -0.13687643 2.2352967 -327.18464 0 173200 -327.18464 -327.18464 0.99567616 2.9077442 -1.4997985 1.5790827 -327.18464 0 173300 -327.18464 -327.18464 -0.062844803 0.42558542 -0.61389456 -0.00022526754 -327.18464 0 173400 -327.18464 -327.18464 0.21847213 0.5381283 -0.024994069 0.14228216 -327.18464 0 173500 -327.18464 -327.18464 0.047000291 0.052595552 0.057499094 0.030906227 -327.18464 0 173600 -327.18464 -327.18464 0.045776117 0.00055852839 0.0982742 0.038495623 -327.18464 0 173700 -327.18464 -327.18464 0.0024625633 0.0080284669 0.012302897 -0.012943674 -327.18464 0 173800 -327.18464 -327.18464 1.0965033e-05 -3.4567164e-06 2.0130836e-05 1.6220981e-05 -327.18464 0 173900 -327.18464 -327.18464 4.9587234e-06 1.2564222e-05 4.6378177e-06 -2.3258699e-06 -327.18464 0 174000 -327.18464 -327.18464 1.6443468e-08 1.4147875e-08 1.8314899e-08 1.6867629e-08 -327.18464 0 174027 -327.18464 -327.18464 -1.2954541e-08 -1.9345062e-08 -4.1229121e-09 -1.5395649e-08 -327.18464 0 Loop time of 1.54081 on 1 procs for 1083 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.183644082 -327.184639991 -327.184639991 Force two-norm initial, final = 0.658133 4.65007e-11 Force max component initial, final = 0.447969 2.41023e-11 Final line search alpha, max atom move = 1 2.41023e-11 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3032 | 1.3032 | 1.3032 | 0.0 | 84.58 Neigh | 0.040603 | 0.040603 | 0.040603 | 0.0 | 2.64 Comm | 0.051206 | 0.051206 | 0.051206 | 0.0 | 3.32 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.02 Modify | 0.0020854 | 0.0020854 | 0.0020854 | 0.0 | 0.14 Other | | 0.1434 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174027 -327.09121 -327.09121 117.92227 112.8776 -335.56099 576.4502 -327.09121 0 174100 -327.09365 -327.09365 0.16397668 4.8219123 -1.6692105 -2.6607717 -327.09365 0 174200 -327.09369 -327.09369 0.1505005 -1.3986294 0.98219194 0.86793894 -327.09369 0 174300 -327.09369 -327.09369 -1.6414083 -2.6714804 -1.8771784 -0.37556613 -327.09369 0 174400 -327.09369 -327.09369 -0.022163465 -0.028449697 0.08471561 -0.12275631 -327.09369 0 174500 -327.09369 -327.09369 -0.093166131 -0.018498587 -0.099938475 -0.16106133 -327.09369 0 174600 -327.09369 -327.09369 -0.049541459 -0.05664673 -0.041179575 -0.050798071 -327.09369 0 174700 -327.09369 -327.09369 -0.026967187 -0.044257849 -0.02483843 -0.011805283 -327.09369 0 174800 -327.09369 -327.09369 -0.0013599359 -0.00072685451 -0.00037553613 -0.0029774171 -327.09369 0 174865 -327.09369 -327.09369 6.2377816e-06 6.2491385e-05 -4.0292462e-05 -3.4855785e-06 -327.09369 0 Loop time of 1.20771 on 1 procs for 838 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.091210418 -327.093690761 -327.093690761 Force two-norm initial, final = 0.872824 9.58716e-08 Force max component initial, final = 0.718317 7.78766e-08 Final line search alpha, max atom move = 1 7.78766e-08 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0096 | 1.0096 | 1.0096 | 0.0 | 83.60 Neigh | 0.04456 | 0.04456 | 0.04456 | 0.0 | 3.69 Comm | 0.04086 | 0.04086 | 0.04086 | 0.0 | 3.38 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.0016065 | 0.0016065 | 0.0016065 | 0.0 | 0.13 Other | | 0.1109 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174865 -326.96379 -326.96379 211.93218 77.528012 -283.87309 842.14161 -326.96379 0 174900 -326.9687 -326.9687 108.83851 70.040816 186.6906 69.784122 -326.9687 0 175000 -326.96913 -326.96913 -14.20308 -41.703996 -17.073769 16.168526 -326.96913 0 175100 -326.96915 -326.96915 1.928333 3.6964868 4.3137835 -2.2252713 -326.96915 0 175200 -326.96915 -326.96915 -0.79095895 -0.69108876 -0.39578627 -1.2860018 -326.96915 0 175300 -326.96915 -326.96915 -0.042986393 -1.2434482 0.36692657 0.74756249 -326.96915 0 175400 -326.96915 -326.96915 0.45143302 0.55324574 0.23672529 0.56432803 -326.96915 0 175500 -326.96915 -326.96915 0.068899437 -0.031227352 0.21920817 0.018717487 -326.96915 0 175600 -326.96915 -326.96915 0.0086427123 0.084068473 0.094029172 -0.15216951 -326.96915 0 175700 -326.96915 -326.96915 2.1809681e-05 -5.3032896e-05 -9.3073363e-05 0.0002115353 -326.96915 0 175784 -326.96915 -326.96915 7.381575e-06 -0.0001549759 0.00010988679 6.7233832e-05 -326.96915 0 Loop time of 1.35332 on 1 procs for 919 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 = -326.963794647 -326.969149111 -326.969149111 Force two-norm initial, final = 1.15726 2.52314e-07 Force max component initial, final = 1.04952 1.93199e-07 Final line search alpha, max atom move = 1 1.93199e-07 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1082 | 1.1082 | 1.1082 | 0.0 | 81.89 Neigh | 0.072753 | 0.072753 | 0.072753 | 0.0 | 5.38 Comm | 0.046937 | 0.046937 | 0.046937 | 0.0 | 3.47 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.02 Modify | 0.0017662 | 0.0017662 | 0.0017662 | 0.0 | 0.13 Other | | 0.1234 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4327 ave 4327 max 4327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175784 -326.81416 -326.81416 236.88726 -75.580908 -242.4059 1028.6486 -326.81416 0 175800 -326.82047 -326.82047 74.845267 20.99738 307.54055 -104.00213 -326.82047 0 175900 -326.82145 -326.82145 -6.8448454 0.97549709 -31.204486 9.6944528 -326.82145 0 176000 -326.82145 -326.82145 -2.8517508 -2.3196704 -2.7456768 -3.4899053 -326.82145 0 176100 -326.82146 -326.82146 0.060331321 0.3884273 -0.25684362 0.049410281 -326.82146 0 176200 -326.82146 -326.82146 0.0080733254 0.11875345 -0.020104316 -0.074429162 -326.82146 0 176300 -326.82146 -326.82146 0.002669343 -0.025379495 0.059222172 -0.025834648 -326.82146 0 176400 -326.82146 -326.82146 -3.0047108e-06 9.3455456e-05 5.460974e-05 -0.00015707933 -326.82146 0 176423 -326.82146 -326.82146 -3.6340769e-05 -4.8211236e-05 -3.6649674e-05 -2.4161397e-05 -326.82146 0 Loop time of 0.947992 on 1 procs for 639 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.814159043 -326.821458973 -326.821458973 Force two-norm initial, final = 1.37594 8.24077e-08 Force max component initial, final = 1.28233 6.01252e-08 Final line search alpha, max atom move = 1 6.01252e-08 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7713 | 0.7713 | 0.7713 | 0.0 | 81.36 Neigh | 0.056501 | 0.056501 | 0.056501 | 0.0 | 5.96 Comm | 0.03341 | 0.03341 | 0.03341 | 0.0 | 3.52 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0012488 | 0.0012488 | 0.0012488 | 0.0 | 0.13 Other | | 0.08533 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176423 -326.6521 -326.6521 245.24253 -235.43469 -175.70579 1146.8681 -326.6521 0 176500 -326.66044 -326.66044 -2.7114072 1.2855397 3.4015241 -12.821285 -326.66044 0 176600 -326.66052 -326.66052 -1.0981933 -1.2962119 -0.94155681 -1.0568113 -326.66052 0 176700 -326.66052 -326.66052 0.39478626 -1.1306694 -1.3861381 3.7011663 -326.66052 0 176800 -326.66052 -326.66052 -0.16688486 0.078270016 -0.42823333 -0.15069128 -326.66052 0 176900 -326.66052 -326.66052 0.038323757 0.255022 -0.01096941 -0.12908132 -326.66052 0 176984 -326.66052 -326.66052 0.0083220338 0.060781363 -0.0014421622 -0.034373099 -326.66052 0 Loop time of 0.860526 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.652099314 -326.660524827 -326.660524827 Force two-norm initial, final = 1.53596 9.33741e-05 Force max component initial, final = 1.43012 7.58314e-05 Final line search alpha, max atom move = 1 7.58314e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68157 | 0.68157 | 0.68157 | 0.0 | 79.20 Neigh | 0.071193 | 0.071193 | 0.071193 | 0.0 | 8.27 Comm | 0.031208 | 0.031208 | 0.031208 | 0.0 | 3.63 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.13 Other | | 0.07531 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176984 -326.48704 -326.48704 203.95994 -381.1205 -152.85046 1145.8508 -326.48704 0 177000 -326.49453 -326.49453 -6.4653778 -54.293677 1.2715312 33.626012 -326.49453 0 177100 -326.49579 -326.49579 -4.3563391 -8.4808111 1.6656244 -6.2538306 -326.49579 0 177200 -326.49584 -326.49584 0.093414423 0.79341133 0.14584584 -0.6590139 -326.49584 0 177300 -326.49584 -326.49584 -0.1398531 0.16463696 0.022774814 -0.60697109 -326.49584 0 177400 -326.49584 -326.49584 -0.13453862 -0.084246538 -0.10079544 -0.21857387 -326.49584 0 177500 -326.49584 -326.49584 0.014145076 0.18295229 -0.033735527 -0.10678153 -326.49584 0 177600 -326.49584 -326.49584 0.0013591319 -0.0089651111 0.0021315418 0.010910965 -326.49584 0 177700 -326.49584 -326.49584 0.00018775085 0.001877689 -0.0015015157 0.00018707933 -326.49584 0 177756 -326.49584 -326.49584 2.8486641e-07 8.3114932e-06 9.1155387e-06 -1.6572433e-05 -326.49584 0 Loop time of 1.16936 on 1 procs for 772 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 = -326.487038057 -326.495844893 -326.495844893 Force two-norm initial, final = 1.57856 3.29603e-08 Force max component initial, final = 1.4293 2.06675e-08 Final line search alpha, max atom move = 1 2.06675e-08 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93144 | 0.93144 | 0.93144 | 0.0 | 79.65 Neigh | 0.091639 | 0.091639 | 0.091639 | 0.0 | 7.84 Comm | 0.041992 | 0.041992 | 0.041992 | 0.0 | 3.59 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.0014896 | 0.0014896 | 0.0014896 | 0.0 | 0.13 Other | | 0.1026 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 130 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177756 -326.32655 -326.32655 250.91273 -340.17168 -100.26965 1193.1795 -326.32655 0 177800 -326.3348 -326.3348 23.066119 26.152371 36.584881 6.4611055 -326.3348 0 177900 -326.3351 -326.3351 0.62123576 1.1326984 0.19083384 0.54017501 -326.3351 0 178000 -326.33511 -326.33511 0.097421029 0.081373684 0.12410297 0.086786438 -326.33511 0 178100 -326.33511 -326.33511 0.0063709018 -0.017848196 0.026117536 0.010843365 -326.33511 0 178146 -326.33511 -326.33511 -0.018183737 -0.026182158 -0.014568923 -0.013800131 -326.33511 0 Loop time of 0.603 on 1 procs for 390 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.326554536 -326.335105582 -326.335105582 Force two-norm initial, final = 1.61182 6.80691e-05 Force max component initial, final = 1.48877 3.26858e-05 Final line search alpha, max atom move = 1 3.26858e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47221 | 0.47221 | 0.47221 | 0.0 | 78.31 Neigh | 0.055485 | 0.055485 | 0.055485 | 0.0 | 9.20 Comm | 0.022203 | 0.022203 | 0.022203 | 0.0 | 3.68 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.12 Other | | 0.05225 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178146 -326.17681 -326.17681 269.57474 -310.17276 -60.894451 1179.7914 -326.17681 0 178200 -326.18446 -326.18446 -0.8092646 4.8899081 2.6164935 -9.9341953 -326.18446 0 178300 -326.18467 -326.18467 -0.1326412 0.82878438 -2.2445612 1.0178532 -326.18467 0 178400 -326.18467 -326.18467 -0.029360678 0.24022722 -0.33099414 0.002684888 -326.18467 0 178500 -326.18467 -326.18467 -1.6122338e-05 0.00016200402 -0.00048619032 0.00027581929 -326.18467 0 178600 -326.18467 -326.18467 7.1328199e-05 7.0929542e-05 7.638832e-05 6.6666734e-05 -326.18467 0 178700 -326.18467 -326.18467 3.0231252e-07 3.797369e-07 4.5725893e-07 6.9941729e-08 -326.18467 0 178767 -326.18467 -326.18467 -3.5436881e-09 -2.3285155e-09 -4.0964463e-09 -4.2061025e-09 -326.18467 0 Loop time of 0.916045 on 1 procs for 621 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.176814625 -326.18467228 -326.18467228 Force two-norm initial, final = 1.5783 1.12943e-11 Force max component initial, final = 1.47252 5.24904e-12 Final line search alpha, max atom move = 1 5.24904e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75142 | 0.75142 | 0.75142 | 0.0 | 82.03 Neigh | 0.048327 | 0.048327 | 0.048327 | 0.0 | 5.28 Comm | 0.031837 | 0.031837 | 0.031837 | 0.0 | 3.48 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.0011876 | 0.0011876 | 0.0011876 | 0.0 | 0.13 Other | | 0.08311 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 178767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178767 -326.04371 -326.04371 208.82658 -365.74153 -64.106387 1056.3277 -326.04371 0 178800 -326.04955 -326.04955 16.875578 21.984374 11.285376 17.356985 -326.04955 0 178900 -326.04989 -326.04989 7.0237674 11.088906 21.173432 -11.191035 -326.04989 0 179000 -326.04992 -326.04992 0.81599516 0.35360592 3.895751 -1.8013714 -326.04992 0 179100 -326.04992 -326.04992 0.60786118 -0.88877507 1.6023772 1.1099814 -326.04992 0 179200 -326.04992 -326.04992 -0.17659281 -0.039279112 -0.44216707 -0.048332246 -326.04992 0 179300 -326.04992 -326.04992 -0.025856978 -0.011175309 0.0020429689 -0.068438593 -326.04992 0 179400 -326.04992 -326.04992 -0.0033098697 0.0041977392 -0.012351792 -0.0017755561 -326.04992 0 179493 -326.04992 -326.04992 0.00030391705 5.5252345e-05 0.00038856178 0.00046793702 -326.04992 0 Loop time of 1.12724 on 1 procs for 726 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.043714513 -326.049921036 -326.049921036 Force two-norm initial, final = 1.44406 5.51114e-06 Force max component initial, final = 1.31887 1.09009e-06 Final line search alpha, max atom move = 1 1.09009e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87779 | 0.87779 | 0.87779 | 0.0 | 77.87 Neigh | 0.1085 | 0.1085 | 0.1085 | 0.0 | 9.63 Comm | 0.041681 | 0.041681 | 0.041681 | 0.0 | 3.70 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.0014017 | 0.0014017 | 0.0014017 | 0.0 | 0.12 Other | | 0.09763 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 154 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179493 -325.9294 -325.9294 209.58721 -271.14878 -29.701702 929.61211 -325.9294 0 179500 -325.93294 -325.93294 -432.25336 -632.02704 -247.98748 -416.74556 -325.93294 0 179600 -325.93413 -325.93413 11.603475 17.543436 14.551384 2.7156063 -325.93413 0 179700 -325.93414 -325.93414 -0.61642457 -0.75936693 -0.20809977 -0.88180701 -325.93414 0 179800 -325.93414 -325.93414 -0.0022628526 -0.10215328 -0.0096325276 0.10499725 -325.93414 0 179900 -325.93414 -325.93414 0.00026637295 0.0030384655 -0.0010802021 -0.0011591446 -325.93414 0 180000 -325.93414 -325.93414 0.00014561588 -0.00052557137 0.00077383727 0.00018858173 -325.93414 0 180100 -325.93414 -325.93414 5.052878e-06 4.6618384e-06 -2.9124557e-07 1.0788041e-05 -325.93414 0 180200 -325.93414 -325.93414 1.3852162e-07 7.853251e-08 1.4640906e-07 1.9062329e-07 -325.93414 0 180210 -325.93414 -325.93414 -4.5165537e-08 -1.0281777e-07 -4.8825815e-09 -2.7796257e-08 -325.93414 0 Loop time of 1.0502 on 1 procs for 717 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 = -325.929400922 -325.934137283 -325.934137283 Force two-norm initial, final = 1.25034 1.35847e-10 Force max component initial, final = 1.16098 1.28462e-10 Final line search alpha, max atom move = 1 1.28462e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86818 | 0.86818 | 0.86818 | 0.0 | 82.67 Neigh | 0.047898 | 0.047898 | 0.047898 | 0.0 | 4.56 Comm | 0.036231 | 0.036231 | 0.036231 | 0.0 | 3.45 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.001389 | 0.001389 | 0.001389 | 0.0 | 0.13 Other | | 0.09628 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180210 -325.83594 -325.83594 138.6791 -256.31775 -40.831225 713.18626 -325.83594 0 180300 -325.83893 -325.83893 -34.083662 -64.193784 -21.088382 -16.968819 -325.83893 0 180400 -325.83899 -325.83899 -1.2103219 -2.2640266 -2.1619094 0.79497045 -325.83899 0 180500 -325.839 -325.839 -0.2694315 -0.95262909 -0.60658019 0.75091477 -325.839 0 180600 -325.839 -325.839 0.029235584 0.028494785 0.029365743 0.029846224 -325.839 0 180700 -325.839 -325.839 -0.0032421762 -0.00073241343 -4.1155072e-05 -0.00895296 -325.839 0 180800 -325.839 -325.839 0.00016925388 -0.00038168562 -0.00026458319 0.0011540305 -325.839 0 180900 -325.839 -325.839 -5.2475078e-06 2.0832064e-06 7.0985676e-07 -1.8535587e-05 -325.839 0 180986 -325.839 -325.839 3.7100946e-08 3.1231554e-08 2.3154493e-08 5.6916789e-08 -325.839 0 Loop time of 1.15492 on 1 procs for 776 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.83593935 -325.838997494 -325.838997494 Force two-norm initial, final = 0.981378 2.51314e-10 Force max component initial, final = 0.890937 7.10983e-11 Final line search alpha, max atom move = 1 7.10983e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93699 | 0.93699 | 0.93699 | 0.0 | 81.13 Neigh | 0.071205 | 0.071205 | 0.071205 | 0.0 | 6.17 Comm | 0.041349 | 0.041349 | 0.041349 | 0.0 | 3.58 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.0014925 | 0.0014925 | 0.0014925 | 0.0 | 0.13 Other | | 0.1036 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 101 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180986 -325.76492 -325.76492 97.185275 -205.06232 -34.831456 531.4496 -325.76492 0 181000 -325.76636 -325.76636 -194.17101 -90.922042 -276.55525 -215.03573 -325.76636 0 181100 -325.76663 -325.76663 1.84193 3.8127472 -1.352281 3.0653239 -325.76663 0 181200 -325.76663 -325.76663 -1.6765274 -2.8744504 -1.2918079 -0.86332387 -325.76663 0 181300 -325.76663 -325.76663 -0.026839155 0.14038417 -0.094704415 -0.12619722 -325.76663 0 181400 -325.76663 -325.76663 -0.0020742658 -0.003955449 -0.003451895 0.0011845467 -325.76663 0 181500 -325.76663 -325.76663 -4.1989402e-07 -2.2831844e-06 -1.4681522e-06 2.4916546e-06 -325.76663 0 181539 -325.76663 -325.76663 2.4614495e-08 1.6741714e-07 1.0676167e-07 -2.0033533e-07 -325.76663 0 Loop time of 0.831914 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.764917816 -325.766632517 -325.766632517 Force two-norm initial, final = 0.738496 4.53484e-10 Force max component initial, final = 0.664061 2.5031e-10 Final line search alpha, max atom move = 1 2.5031e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66987 | 0.66987 | 0.66987 | 0.0 | 80.52 Neigh | 0.056783 | 0.056783 | 0.056783 | 0.0 | 6.83 Comm | 0.029479 | 0.029479 | 0.029479 | 0.0 | 3.54 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.13 Other | | 0.07453 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181539 -325.7171 -325.7171 54.078782 -148.79786 -30.981733 342.01594 -325.7171 0 181600 -325.71783 -325.71783 -0.30722899 -27.947494 25.827308 1.1984994 -325.71783 0 181700 -325.71784 -325.71784 -0.56813849 -1.3241337 1.0836693 -1.4639511 -325.71784 0 181800 -325.71784 -325.71784 -0.1653737 0.19267669 -0.24144774 -0.44735005 -325.71784 0 181900 -325.71784 -325.71784 -0.0047929667 0.084444794 -0.097548889 -0.0012748052 -325.71784 0 182000 -325.71784 -325.71784 0.00014950639 0.00020150434 0.00033775545 -9.0740622e-05 -325.71784 0 182100 -325.71784 -325.71784 6.2111367e-07 9.3888032e-07 8.3523718e-07 8.9223518e-08 -325.71784 0 182117 -325.71784 -325.71784 2.8322595e-06 3.847559e-06 1.357576e-06 3.2916436e-06 -325.71784 0 Loop time of 0.841934 on 1 procs for 578 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.717103899 -325.717841453 -325.717841453 Force two-norm initial, final = 0.484908 6.56614e-09 Force max component initial, final = 0.427421 4.80906e-09 Final line search alpha, max atom move = 1 4.80906e-09 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69664 | 0.69664 | 0.69664 | 0.0 | 82.74 Neigh | 0.037795 | 0.037795 | 0.037795 | 0.0 | 4.49 Comm | 0.028928 | 0.028928 | 0.028928 | 0.0 | 3.44 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 0.13 Other | | 0.07732 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182117 -325.69257 -325.69257 44.952146 -61.660292 -6.4644852 202.98122 -325.69257 0 182200 -325.69281 -325.69281 0.18165953 0.5019587 0.4946217 -0.45160181 -325.69281 0 182300 -325.69281 -325.69281 0.12222735 0.46933232 0.069395994 -0.17204627 -325.69281 0 182400 -325.69281 -325.69281 0.23029104 0.3512012 -0.047749576 0.38742151 -325.69281 0 182500 -325.69281 -325.69281 -0.33064106 -0.53401086 0.0026650555 -0.46057736 -325.69281 0 182548 -325.69281 -325.69281 0.0060467721 0.0085137137 0.011160285 -0.0015336823 -325.69281 0 Loop time of 0.621674 on 1 procs for 431 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 = -325.692569338 -325.692810614 -325.692810614 Force two-norm initial, final = 0.274357 3.25054e-05 Force max component initial, final = 0.25369 1.39491e-05 Final line search alpha, max atom move = 1 1.39491e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51944 | 0.51944 | 0.51944 | 0.0 | 83.56 Neigh | 0.022554 | 0.022554 | 0.022554 | 0.0 | 3.63 Comm | 0.021207 | 0.021207 | 0.021207 | 0.0 | 3.41 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.13 Other | | 0.05753 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182548 -325.69145 -325.69145 2.4365685 -0.46154099 -3.2357552 11.007002 -325.69145 0 182600 -325.69147 -325.69147 -0.17086261 0.70949057 -1.1989341 -0.023144328 -325.69147 0 182700 -325.69147 -325.69147 -0.37865282 -1.3568364 1.8237522 -1.6028743 -325.69147 0 182800 -325.69147 -325.69147 -0.36030157 0.0021150084 -0.82095587 -0.26206385 -325.69147 0 182900 -325.69147 -325.69147 -0.39853993 -0.5683923 0.063280752 -0.69050822 -325.69147 0 183000 -325.69147 -325.69147 0.079703678 0.08001351 0.11961937 0.03947815 -325.69147 0 183061 -325.69147 -325.69147 0.033997461 0.04817322 0.043804117 0.010015045 -325.69147 0 Loop time of 0.714446 on 1 procs for 513 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 = -325.6914536 -325.691470067 -325.691470067 Force two-norm initial, final = 0.0232283 8.2813e-05 Force max component initial, final = 0.0137576 6.02118e-05 Final line search alpha, max atom move = 1 6.02118e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61774 | 0.61774 | 0.61774 | 0.0 | 86.46 Neigh | 0.0041873 | 0.0041873 | 0.0041873 | 0.0 | 0.59 Comm | 0.023122 | 0.023122 | 0.023122 | 0.0 | 3.24 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.14 Other | | 0.06826 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183061 -325.71363 -325.71363 -39.472756 59.926273 -0.048934204 -178.29561 -325.71363 0 183100 -325.7138 -325.7138 1.8919906 22.132232 -10.952674 -5.5035869 -325.7138 0 183200 -325.71382 -325.71382 0.50546502 0.75794876 0.75935834 -0.00091204492 -325.71382 0 183300 -325.71382 -325.71382 0.22667218 0.32764956 0.23671894 0.11564804 -325.71382 0 183400 -325.71382 -325.71382 -0.017344253 0.012175291 -0.1034868 0.03927875 -325.71382 0 183460 -325.71382 -325.71382 -0.00072994421 -0.00083443252 -0.00062581553 -0.00072958458 -325.71382 0 Loop time of 0.588987 on 1 procs for 399 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.713629924 -325.71382285 -325.71382285 Force two-norm initial, final = 0.243093 2.31874e-06 Force max component initial, final = 0.222852 1.04287e-06 Final line search alpha, max atom move = 1 1.04287e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48058 | 0.48058 | 0.48058 | 0.0 | 81.59 Neigh | 0.033678 | 0.033678 | 0.033678 | 0.0 | 5.72 Comm | 0.020617 | 0.020617 | 0.020617 | 0.0 | 3.50 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.13 Other | | 0.05324 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 183460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183460 -325.75892 -325.75892 -80.288668 117.68135 3.5697005 -362.11705 -325.75892 0 183500 -325.75963 -325.75963 2.094478 15.996801 8.7828005 -18.496168 -325.75963 0 183600 -325.75967 -325.75967 1.9443108 3.2149665 4.6198389 -2.0018729 -325.75967 0 183700 -325.75968 -325.75968 -0.85239975 -1.3207178 -1.3332582 0.096776651 -325.75968 0 183800 -325.75968 -325.75968 0.16834842 0.22250122 0.32728213 -0.044738079 -325.75968 0 183900 -325.75968 -325.75968 0.088373706 0.058303574 0.096273437 0.11054411 -325.75968 0 184000 -325.75968 -325.75968 0.00040580838 -0.001338603 -0.00047505246 0.0030310806 -325.75968 0 184100 -325.75968 -325.75968 -4.7999232e-05 -8.9914705e-05 -4.6159003e-05 -7.9239883e-06 -325.75968 0 184124 -325.75968 -325.75968 -1.5744138e-05 -1.6843368e-05 -1.0646932e-05 -1.9742114e-05 -325.75968 0 Loop time of 1.04275 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 = -325.758919511 -325.759675909 -325.759675909 Force two-norm initial, final = 0.491253 3.5122e-08 Force max component initial, final = 0.452586 2.46749e-08 Final line search alpha, max atom move = 1 2.46749e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80029 | 0.80029 | 0.80029 | 0.0 | 76.75 Neigh | 0.11271 | 0.11271 | 0.11271 | 0.0 | 10.81 Comm | 0.039231 | 0.039231 | 0.039231 | 0.0 | 3.76 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0012946 | 0.0012946 | 0.0012946 | 0.0 | 0.12 Other | | 0.089 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 160 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184124 -325.82782 -325.82782 -87.563976 211.69367 14.179937 -488.56554 -325.82782 0 184200 -325.8293 -325.8293 0.57175681 1.3800735 14.354623 -14.019426 -325.8293 0 184300 -325.82933 -325.82933 3.2168688 2.4142961 6.4862929 0.75001744 -325.82933 0 184400 -325.82933 -325.82933 0.10503554 -0.31220305 1.6401592 -1.0128495 -325.82933 0 184500 -325.82933 -325.82933 -0.52177613 -0.87388902 0.28247536 -0.97391474 -325.82933 0 184600 -325.82934 -325.82934 -0.14449322 -0.20819162 0.055029487 -0.28031753 -325.82934 0 184700 -325.82934 -325.82934 -0.048222336 0.057237137 -0.08195467 -0.11994947 -325.82934 0 184800 -325.82934 -325.82934 -0.1152894 -0.19573096 0.079852482 -0.22998971 -325.82934 0 184899 -325.82934 -325.82934 0.012404128 0.016138821 0.0020000147 0.019073548 -325.82934 0 Loop time of 1.19464 on 1 procs for 775 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 = -325.82782449 -325.829335066 -325.829335066 Force two-norm initial, final = 0.688495 3.1685e-05 Force max component initial, final = 0.610554 2.38373e-05 Final line search alpha, max atom move = 1 2.38373e-05 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9362 | 0.9362 | 0.9362 | 0.0 | 78.37 Neigh | 0.10765 | 0.10765 | 0.10765 | 0.0 | 9.01 Comm | 0.044209 | 0.044209 | 0.044209 | 0.0 | 3.70 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.0015192 | 0.0015192 | 0.0015192 | 0.0 | 0.13 Other | | 0.1049 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 152 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184899 -325.91918 -325.91918 -125.73578 256.71208 20.229034 -654.14846 -325.91918 0 184900 -325.91937 -325.91937 84.627434 117.72935 51.4422 84.710756 -325.91937 0 185000 -325.92188 -325.92188 13.152331 30.195455 0.63544652 8.626092 -325.92188 0 185100 -325.92189 -325.92189 0.86879291 1.9644341 -0.87320151 1.5151461 -325.92189 0 185200 -325.92189 -325.92189 -1.5485101 -0.1818034 -1.8037787 -2.6599482 -325.92189 0 185300 -325.92189 -325.92189 -0.44108742 -0.30774466 -0.78669519 -0.2288224 -325.92189 0 185400 -325.92189 -325.92189 0.011806012 0.014523207 0.015030768 0.0058640604 -325.92189 0 185500 -325.92189 -325.92189 0.00014678957 8.7591901e-05 1.8380845e-05 0.00033439595 -325.92189 0 185600 -325.92189 -325.92189 4.538215e-06 -7.2701803e-07 9.0297756e-06 5.3118875e-06 -325.92189 0 185700 -325.92189 -325.92189 -1.0126735e-08 -2.4336536e-08 9.2273271e-10 -6.966402e-09 -325.92189 0 185800 -325.92189 -325.92189 5.4443662e-09 1.2205957e-09 1.2963159e-08 2.1493438e-09 -325.92189 0 185822 -325.92189 -325.92189 -2.6409369e-09 -1.267285e-08 -3.472245e-09 8.2222845e-09 -325.92189 0 Loop time of 1.33015 on 1 procs for 923 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 = -325.919182568 -325.92189486 -325.92189486 Force two-norm initial, final = 0.908501 1.94646e-11 Force max component initial, final = 0.817367 1.58297e-11 Final line search alpha, max atom move = 1 1.58297e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1069 | 1.1069 | 1.1069 | 0.0 | 83.22 Neigh | 0.053204 | 0.053204 | 0.053204 | 0.0 | 4.00 Comm | 0.045385 | 0.045385 | 0.045385 | 0.0 | 3.41 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.02 Modify | 0.0017688 | 0.0017688 | 0.0017688 | 0.0 | 0.13 Other | | 0.1226 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 76 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 : 185822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185822 -326.03209 -326.03209 -160.98434 296.14319 25.327075 -804.42327 -326.03209 0 185900 -326.03611 -326.03611 4.5564518 -5.1404065 15.092617 3.7171453 -326.03611 0 186000 -326.03616 -326.03616 -0.55335281 -0.67071316 -0.30749126 -0.68185403 -326.03616 0 186100 -326.03616 -326.03616 -0.37163389 -0.75255268 -0.046991505 -0.31535749 -326.03616 0 186200 -326.03616 -326.03616 0.0094443297 -0.0081971616 0.080237168 -0.043707017 -326.03616 0 186300 -326.03616 -326.03616 0.00065264043 -0.00011577834 0.0024703299 -0.00039663028 -326.03616 0 186400 -326.03616 -326.03616 9.9034657e-06 7.5361716e-05 1.2697791e-06 -4.6921098e-05 -326.03616 0 186500 -326.03616 -326.03616 3.3279228e-08 1.240785e-07 9.66227e-09 -3.3903086e-08 -326.03616 0 186548 -326.03616 -326.03616 4.7528951e-07 2.5717371e-07 4.4389641e-07 7.2479841e-07 -326.03616 0 Loop time of 1.06805 on 1 procs for 726 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 = -326.032091554 -326.036163268 -326.036163268 Force two-norm initial, final = 1.10789 1.11099e-09 Force max component initial, final = 1.00494 9.05555e-10 Final line search alpha, max atom move = 1 9.05555e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87615 | 0.87615 | 0.87615 | 0.0 | 82.03 Neigh | 0.055894 | 0.055894 | 0.055894 | 0.0 | 5.23 Comm | 0.037103 | 0.037103 | 0.037103 | 0.0 | 3.47 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.02 Modify | 0.0013962 | 0.0013962 | 0.0013962 | 0.0 | 0.13 Other | | 0.09726 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 80 Dangerous builds = 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 : 186548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186548 -326.16459 -326.16459 -157.98653 384.86368 57.767074 -916.59033 -326.16459 0 186600 -326.16977 -326.16977 -28.897005 17.045198 -86.210958 -17.525256 -326.16977 0 186700 -326.17 -326.17 -9.932546 -2.75957 -11.480446 -15.557622 -326.17 0 186800 -326.17001 -326.17001 0.53427034 0.61772141 0.11215583 0.87293378 -326.17001 0 186900 -326.17001 -326.17001 0.57427524 -0.18849985 1.5724704 0.33885514 -326.17001 0 187000 -326.17001 -326.17001 0.012759611 -0.012936716 0.0068766506 0.0443389 -326.17001 0 187100 -326.17001 -326.17001 0.0082912751 -0.0014682205 0.0083151493 0.018026897 -326.17001 0 187200 -326.17001 -326.17001 0.00058378407 -0.0046899379 0.0022239337 0.0042173565 -326.17001 0 187300 -326.17001 -326.17001 4.519888e-05 1.5717984e-05 6.9514498e-05 5.0364159e-05 -326.17001 0 187341 -326.17001 -326.17001 1.6624971e-06 3.9193041e-06 3.5435284e-06 -2.4753411e-06 -326.17001 0 Loop time of 1.16305 on 1 procs for 793 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.164591649 -326.170007765 -326.170007765 Force two-norm initial, final = 1.28477 9.21679e-09 Force max component initial, final = 1.1448 4.8928e-09 Final line search alpha, max atom move = 1 4.8928e-09 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95195 | 0.95195 | 0.95195 | 0.0 | 81.85 Neigh | 0.062232 | 0.062232 | 0.062232 | 0.0 | 5.35 Comm | 0.040906 | 0.040906 | 0.040906 | 0.0 | 3.52 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.02 Modify | 0.0015318 | 0.0015318 | 0.0015318 | 0.0 | 0.13 Other | | 0.1061 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187341 -326.31328 -326.31328 -249.80525 279.16003 49.063653 -1077.6394 -326.31328 0 187400 -326.32038 -326.32038 -7.9013537 -6.8779982 -7.708837 -9.1172259 -326.32038 0 187500 -326.32052 -326.32052 -0.54726704 0.49492851 -0.30583672 -1.8308929 -326.32052 0 187600 -326.32052 -326.32052 1.5327346 0.013566606 2.0210488 2.5635885 -326.32052 0 187700 -326.32052 -326.32052 -0.92718628 -1.789166 -1.6715829 0.67919008 -326.32052 0 187800 -326.32052 -326.32052 -0.1719062 -0.044344285 -0.21819282 -0.2531815 -326.32052 0 187900 -326.32052 -326.32052 0.016882394 0.050352674 0.011547848 -0.011253339 -326.32052 0 188000 -326.32052 -326.32052 0.0081808322 0.0057250149 0.013986081 0.004831401 -326.32052 0 188100 -326.32052 -326.32052 -5.8696758e-06 -0.00018523506 -8.9257257e-06 0.00017655176 -326.32052 0 188144 -326.32052 -326.32052 -2.6102402e-07 -1.0839629e-06 -9.751983e-07 1.2760891e-06 -326.32052 0 Loop time of 1.1735 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.313280582 -326.320524885 -326.320524885 Force two-norm initial, final = 1.43889 8.55225e-09 Force max component initial, final = 1.34562 1.72949e-09 Final line search alpha, max atom move = 1 1.72949e-09 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96122 | 0.96122 | 0.96122 | 0.0 | 81.91 Neigh | 0.062715 | 0.062715 | 0.062715 | 0.0 | 5.34 Comm | 0.040933 | 0.040933 | 0.040933 | 0.0 | 3.49 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.0015209 | 0.0015209 | 0.0015209 | 0.0 | 0.13 Other | | 0.1069 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188144 -326.47306 -326.47306 -262.54589 274.99207 71.743863 -1134.3736 -326.47306 0 188200 -326.48102 -326.48102 -45.142629 -63.601784 -26.126237 -45.699865 -326.48102 0 188300 -326.48132 -326.48132 0.14901496 -0.53639248 -1.0187704 2.0022077 -326.48132 0 188400 -326.48133 -326.48133 -0.45759671 0.66613264 -2.8473683 0.8084455 -326.48133 0 188500 -326.48133 -326.48133 -0.0027832788 -0.058873737 0.055480256 -0.0049563556 -326.48133 0 188600 -326.48133 -326.48133 0.0053348652 0.0073032792 0.0041303996 0.0045709168 -326.48133 0 188683 -326.48133 -326.48133 -1.0585571e-06 -7.0434321e-06 -1.118914e-05 1.5056901e-05 -326.48133 0 Loop time of 0.802853 on 1 procs for 539 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 = -326.47306022 -326.481326617 -326.481326617 Force two-norm initial, final = 1.51119 6.05643e-08 Force max component initial, final = 1.41598 1.87976e-08 Final line search alpha, max atom move = 1 1.87976e-08 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6468 | 0.6468 | 0.6468 | 0.0 | 80.56 Neigh | 0.051406 | 0.051406 | 0.051406 | 0.0 | 6.40 Comm | 0.031016 | 0.031016 | 0.031016 | 0.0 | 3.86 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.13 Other | | 0.07244 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188683 -326.63767 -326.63767 -282.63744 236.21575 104.76439 -1188.8925 -326.63767 0 188700 -326.64538 -326.64538 26.594019 35.61561 24.173864 19.992582 -326.64538 0 188800 -326.64658 -326.64658 2.7308582 26.440905 -19.753502 1.5051721 -326.64658 0 188900 -326.64667 -326.64667 4.9726424 2.3670311 7.9690542 4.5818418 -326.64667 0 189000 -326.64667 -326.64667 -0.35156054 -0.19607508 -0.28975481 -0.56885173 -326.64667 0 189100 -326.64667 -326.64667 0.014009112 0.10295882 -0.10612708 0.045195597 -326.64667 0 189169 -326.64667 -326.64667 -0.014632401 0.0030367122 -0.017204851 -0.029729065 -326.64667 0 Loop time of 0.76463 on 1 procs for 486 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.637669316 -326.646670323 -326.646670323 Force two-norm initial, final = 1.57056 4.31597e-05 Force max component initial, final = 1.48351 3.71028e-05 Final line search alpha, max atom move = 1 3.71028e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58141 | 0.58141 | 0.58141 | 0.0 | 76.04 Neigh | 0.087953 | 0.087953 | 0.087953 | 0.0 | 11.50 Comm | 0.029247 | 0.029247 | 0.029247 | 0.0 | 3.82 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.12 Other | | 0.06495 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189169 -326.8014 -326.8014 -277.54017 179.47177 139.82042 -1151.9127 -326.8014 0 189200 -326.80883 -326.80883 -87.868535 -150.15568 8.0694153 -121.51934 -326.80883 0 189300 -326.80988 -326.80988 10.556486 24.921601 -9.6242239 16.372081 -326.80988 0 189400 -326.81005 -326.81005 -6.4057628 -4.556907 -8.1543633 -6.5060181 -326.81005 0 189500 -326.81005 -326.81005 -0.14468015 0.027213742 -0.020455776 -0.44079842 -326.81005 0 189600 -326.81005 -326.81005 0.052091552 -0.01931384 0.058891252 0.11669725 -326.81005 0 189700 -326.81005 -326.81005 -0.0047764405 -0.0011667885 -0.0075750381 -0.0055874948 -326.81005 0 189794 -326.81005 -326.81005 -0.0015789413 -0.00060559184 -0.0018426549 -0.0022885772 -326.81005 0 Loop time of 0.973294 on 1 procs for 625 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 = -326.801403328 -326.810053022 -326.810053022 Force two-norm initial, final = 1.51661 5.41504e-06 Force max component initial, final = 1.43685 2.85524e-06 Final line search alpha, max atom move = 1 2.85524e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7475 | 0.7475 | 0.7475 | 0.0 | 76.80 Neigh | 0.10364 | 0.10364 | 0.10364 | 0.0 | 10.65 Comm | 0.036844 | 0.036844 | 0.036844 | 0.0 | 3.79 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.0012078 | 0.0012078 | 0.0012078 | 0.0 | 0.12 Other | | 0.08394 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4327 ave 4327 max 4327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 150 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189794 -326.95555 -326.95555 -311.59878 -27.013673 168.86214 -1076.6448 -326.95555 0 189800 -326.96052 -326.96052 -14.94793 -141.7794 55.619002 41.316612 -326.96052 0 189900 -326.96309 -326.96309 -5.567337 -13.038194 3.9765893 -7.6404061 -326.96309 0 190000 -326.96319 -326.96319 -1.2322501 -2.2453374 0.036138031 -1.4875509 -326.96319 0 190100 -326.96319 -326.96319 -0.19044983 -0.54336117 -1.0675313 1.039543 -326.96319 0 190200 -326.96319 -326.96319 0.16144729 0.090605224 0.33193478 0.061801871 -326.96319 0 190300 -326.96319 -326.96319 -0.15129564 -0.62222626 -0.26002921 0.42836856 -326.96319 0 190400 -326.96319 -326.96319 0.010792997 -0.029135391 -0.045329544 0.10684393 -326.96319 0 190500 -326.96319 -326.96319 0.097551916 0.082127535 0.098676956 0.11185126 -326.96319 0 190600 -326.96319 -326.96319 1.0621416e-05 -5.9680192e-05 -8.4241516e-05 0.00017578596 -326.96319 0 190700 -326.96319 -326.96319 1.0270041e-07 -1.2239782e-06 1.4246188e-06 1.074607e-07 -326.96319 0 190718 -326.96319 -326.96319 5.3207423e-07 3.7646261e-07 3.691602e-07 8.5059987e-07 -326.96319 0 Loop time of 1.36999 on 1 procs for 924 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.955548742 -326.963190458 -326.963190458 Force two-norm initial, final = 1.4088 1.63719e-09 Force max component initial, final = 1.34251 1.0608e-09 Final line search alpha, max atom move = 1 1.0608e-09 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1058 | 1.1058 | 1.1058 | 0.0 | 80.71 Neigh | 0.090242 | 0.090242 | 0.090242 | 0.0 | 6.59 Comm | 0.04875 | 0.04875 | 0.04875 | 0.0 | 3.56 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.02 Modify | 0.001812 | 0.001812 | 0.001812 | 0.0 | 0.13 Other | | 0.1231 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190718 -327.08903 -327.08903 -277.7365 -129.83859 213.55118 -916.92208 -327.08903 0 190800 -327.09446 -327.09446 -21.514708 -10.294271 -61.91497 7.6651165 -327.09446 0 190900 -327.09464 -327.09464 -5.1328924 -23.217313 -5.2783546 13.096991 -327.09464 0 191000 -327.09465 -327.09465 4.5776712 5.738495 0.91969245 7.074826 -327.09465 0 191100 -327.09465 -327.09465 -0.33772907 -0.1616396 -0.10822743 -0.74332018 -327.09465 0 191200 -327.09465 -327.09465 0.079173552 -0.0086323183 0.21564098 0.030511996 -327.09465 0 191300 -327.09465 -327.09465 0.010658368 0.01174711 0.0056631013 0.014564894 -327.09465 0 191387 -327.09465 -327.09465 0.00031162551 0.00053358679 0.00012383529 0.00027745445 -327.09465 0 Loop time of 1.06289 on 1 procs for 669 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 = -327.089027573 -327.094654202 -327.094654202 Force two-norm initial, final = 1.2262 2.76871e-06 Force max component initial, final = 1.14294 6.64908e-07 Final line search alpha, max atom move = 1 6.64908e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80457 | 0.80457 | 0.80457 | 0.0 | 75.70 Neigh | 0.12601 | 0.12601 | 0.12601 | 0.0 | 11.86 Comm | 0.040594 | 0.040594 | 0.040594 | 0.0 | 3.82 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.001297 | 0.001297 | 0.001297 | 0.0 | 0.12 Other | | 0.09023 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 181 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191387 -327.19012 -327.19012 -158.53812 -115.94589 276.90912 -636.57759 -327.19012 0 191400 -327.19243 -327.19243 -29.334925 -47.301733 -68.207775 27.504733 -327.19243 0 191500 -327.19299 -327.19299 12.227838 7.1744129 2.5988666 26.910234 -327.19299 0 191600 -327.19303 -327.19303 -0.70227912 -2.6123406 4.9714178 -4.4659145 -327.19303 0 191700 -327.19303 -327.19303 -0.8235511 -1.6661588 1.8352071 -2.6397016 -327.19303 0 191800 -327.19303 -327.19303 -0.044081338 0.53324341 -0.16110728 -0.50438014 -327.19303 0 191900 -327.19303 -327.19303 -0.073694765 -0.15044682 -0.044709318 -0.025928156 -327.19303 0 191932 -327.19303 -327.19303 -0.01498331 -0.0071549938 -0.015930989 -0.021863947 -327.19303 0 Loop time of 0.858899 on 1 procs for 545 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 = -327.190120029 -327.193031255 -327.193031255 Force two-norm initial, final = 0.907084 3.58554e-05 Force max component initial, final = 0.793247 2.72488e-05 Final line search alpha, max atom move = 1 2.72488e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65092 | 0.65092 | 0.65092 | 0.0 | 75.79 Neigh | 0.10132 | 0.10132 | 0.10132 | 0.0 | 11.80 Comm | 0.032745 | 0.032745 | 0.032745 | 0.0 | 3.81 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.12 Other | | 0.0727 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 146 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191932 -327.25073 -327.25073 -129.7601 -256.48149 258.31232 -391.11111 -327.25073 0 192000 -327.25187 -327.25187 25.136574 -2.2728302 8.4902392 69.192313 -327.25187 0 192100 -327.25189 -327.25189 2.905312 1.2508329 3.5469322 3.9181709 -327.25189 0 192200 -327.2519 -327.2519 0.20631902 0.41922422 0.046767245 0.15296559 -327.2519 0 192300 -327.2519 -327.2519 0.010618973 0.022508583 -0.012142701 0.021491039 -327.2519 0 192400 -327.2519 -327.2519 5.1207572e-06 1.0781584e-05 3.6035693e-05 -3.1455005e-05 -327.2519 0 192500 -327.2519 -327.2519 4.2799818e-08 -7.6204875e-08 1.5032562e-07 5.4278707e-08 -327.2519 0 192561 -327.2519 -327.2519 2.420359e-08 4.9280871e-08 2.1891293e-08 1.4386073e-09 -327.2519 0 Loop time of 0.899867 on 1 procs for 629 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.250726934 -327.25189529 -327.25189529 Force two-norm initial, final = 0.681272 6.7592e-11 Force max component initial, final = 0.487285 6.13999e-11 Final line search alpha, max atom move = 1 6.13999e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75341 | 0.75341 | 0.75341 | 0.0 | 83.72 Neigh | 0.030728 | 0.030728 | 0.030728 | 0.0 | 3.41 Comm | 0.030368 | 0.030368 | 0.030368 | 0.0 | 3.37 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 0.13 Other | | 0.08397 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192561 -327.271 -327.271 0.80202393 -246.68393 354.2352 -105.1452 -327.271 0 192600 -327.27119 -327.27119 -12.965966 -9.4423941 -22.154248 -7.3012551 -327.27119 0 192700 -327.2712 -327.2712 0.12074206 0.34626624 0.017039664 -0.0010797382 -327.2712 0 192800 -327.2712 -327.2712 -0.10597997 0.054720442 -0.21313928 -0.15952106 -327.2712 0 192900 -327.2712 -327.2712 0.072651994 0.12317839 0.026420542 0.068357053 -327.2712 0 193000 -327.2712 -327.2712 0.0011291244 0.001070055 0.0013657569 0.00095156124 -327.2712 0 193100 -327.2712 -327.2712 -3.4595536e-09 2.6525022e-07 -2.9832964e-07 2.2700761e-08 -327.2712 0 193194 -327.2712 -327.2712 -1.3398061e-09 -7.8112968e-10 -1.9007728e-09 -1.3375158e-09 -327.2712 0 Loop time of 0.895489 on 1 procs for 633 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.271001401 -327.271199637 -327.271199637 Force two-norm initial, final = 0.555404 6.23046e-12 Force max component initial, final = 0.441283 2.36726e-12 Final line search alpha, max atom move = 1 2.36726e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75749 | 0.75749 | 0.75749 | 0.0 | 84.59 Neigh | 0.022373 | 0.022373 | 0.022373 | 0.0 | 2.50 Comm | 0.030084 | 0.030084 | 0.030084 | 0.0 | 3.36 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0012178 | 0.0012178 | 0.0012178 | 0.0 | 0.14 Other | | 0.08415 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 32 Dangerous builds = 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 : 193194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193194 -327.25444 -327.25444 25.443411 -416.59419 373.00998 119.91444 -327.25444 0 193200 -327.25467 -327.25467 5.2777949 52.969163 -5.0980727 -32.037705 -327.25467 0 193300 -327.25471 -327.25471 -3.2409564 -1.2183284 -7.4059478 -1.0985929 -327.25471 0 193400 -327.25471 -327.25471 0.2562046 0.47224034 0.095358849 0.2010146 -327.25471 0 193500 -327.25471 -327.25471 0.070908565 0.043444037 0.15935206 0.009929599 -327.25471 0 193600 -327.25471 -327.25471 -0.00019016141 -5.6679503e-05 -0.00014989025 -0.00036391446 -327.25471 0 193700 -327.25471 -327.25471 -1.437089e-06 1.0095783e-05 -1.1060834e-05 -3.3462157e-06 -327.25471 0 193800 -327.25471 -327.25471 2.9337639e-08 7.7955341e-08 1.6245044e-07 -1.5239286e-07 -327.25471 0 193843 -327.25471 -327.25471 1.6475098e-08 5.5959192e-08 -5.7832055e-08 5.1298158e-08 -327.25471 0 Loop time of 0.914552 on 1 procs for 649 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 = -327.254437567 -327.254711798 -327.254711798 Force two-norm initial, final = 0.714169 1.21435e-10 Force max component initial, final = 0.518965 7.2025e-11 Final line search alpha, max atom move = 1 7.2025e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77748 | 0.77748 | 0.77748 | 0.0 | 85.01 Neigh | 0.022306 | 0.022306 | 0.022306 | 0.0 | 2.44 Comm | 0.029402 | 0.029402 | 0.029402 | 0.0 | 3.21 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0012355 | 0.0012355 | 0.0012355 | 0.0 | 0.14 Other | | 0.08392 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193843 -327.19913 -327.19913 91.812465 2.6153476 -89.468721 362.29077 -327.19913 0 193900 -327.20001 -327.20001 -30.298197 -74.135671 -11.947045 -4.8118757 -327.20001 0 194000 -327.20003 -327.20003 1.163071 3.9771875 -0.6065648 0.1185904 -327.20003 0 194100 -327.20003 -327.20003 0.16510018 0.98866866 -0.12590299 -0.36746513 -327.20003 0 194200 -327.20003 -327.20003 0.26668051 -0.53224934 0.77394704 0.55834382 -327.20003 0 194300 -327.20003 -327.20003 0.0046326143 0.011111864 -0.0011210536 0.0039070324 -327.20003 0 194315 -327.20003 -327.20003 -0.0012849732 0.023283868 -0.018442043 -0.0086967446 -327.20003 0 Loop time of 0.691994 on 1 procs for 472 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 = -327.199130399 -327.200033767 -327.200033767 Force two-norm initial, final = 0.483498 3.86988e-05 Force max component initial, final = 0.451329 2.90092e-05 Final line search alpha, max atom move = 1 2.90092e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56494 | 0.56494 | 0.56494 | 0.0 | 81.64 Neigh | 0.04168 | 0.04168 | 0.04168 | 0.0 | 6.02 Comm | 0.023505 | 0.023505 | 0.023505 | 0.0 | 3.40 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.13 Other | | 0.06084 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 60 Dangerous builds = 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 : 194315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194315 -327.14397 -327.14397 90.480559 -446.56329 340.50473 377.50023 -327.14397 0 194400 -327.14508 -327.14508 -0.77324354 -2.4061734 -0.70544983 0.79189266 -327.14508 0 194500 -327.14509 -327.14509 -1.1765071 -0.36027854 -1.4152918 -1.7539509 -327.14509 0 194600 -327.14509 -327.14509 -0.12618793 -0.14806168 -0.12132376 -0.10917836 -327.14509 0 194700 -327.14509 -327.14509 -0.0035695954 -0.0015258671 -0.022864135 0.013681216 -327.14509 0 194800 -327.14509 -327.14509 -1.4258992e-06 -1.8736031e-07 -4.611117e-06 5.2077977e-07 -327.14509 0 194900 -327.14509 -327.14509 -6.3333913e-08 -7.1734478e-08 -6.3232163e-08 -5.5035099e-08 -327.14509 0 194928 -327.14509 -327.14509 1.1238866e-07 1.4284404e-07 9.2655906e-08 1.0166603e-07 -327.14509 0 Loop time of 0.874766 on 1 procs for 613 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.143970305 -327.145088271 -327.145088271 Force two-norm initial, final = 0.854414 2.55997e-10 Force max component initial, final = 0.556365 1.78043e-10 Final line search alpha, max atom move = 1 1.78043e-10 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73382 | 0.73382 | 0.73382 | 0.0 | 83.89 Neigh | 0.03203 | 0.03203 | 0.03203 | 0.0 | 3.66 Comm | 0.028666 | 0.028666 | 0.028666 | 0.0 | 3.28 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.13 Other | | 0.07891 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 46 Dangerous builds = 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 : 194928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194928 -327.07233 -327.07233 119.3504 -451.74374 323.94611 485.84882 -327.07233 0 195000 -327.07401 -327.07401 -5.2790771 -23.625501 1.7608306 6.0274394 -327.07401 0 195100 -327.07403 -327.07403 -2.424775 -2.7392852 -3.6369845 -0.89805517 -327.07403 0 195200 -327.07403 -327.07403 -0.48633059 1.0352674 -0.72695726 -1.7673019 -327.07403 0 195300 -327.07403 -327.07403 0.00059208977 0.0024627181 -0.014053512 0.013367063 -327.07403 0 195384 -327.07403 -327.07403 -0.00075489713 -0.004205452 -0.026873435 0.028814196 -327.07403 0 Loop time of 0.67776 on 1 procs for 456 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 = -327.07233378 -327.074030084 -327.074030084 Force two-norm initial, final = 0.936757 4.97912e-05 Force max component initial, final = 0.605366 3.58988e-05 Final line search alpha, max atom move = 1 3.58988e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5481 | 0.5481 | 0.5481 | 0.0 | 80.87 Neigh | 0.046591 | 0.046591 | 0.046591 | 0.0 | 6.87 Comm | 0.023267 | 0.023267 | 0.023267 | 0.0 | 3.43 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.13 Other | | 0.05883 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 67 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195384 -326.99487 -326.99487 131.64475 -426.03319 293.57657 527.39086 -326.99487 0 195400 -326.99647 -326.99647 -30.536491 -71.850124 1.8415343 -21.600882 -326.99647 0 195500 -326.99677 -326.99677 -0.55736742 -1.7865558 -0.84301996 0.95747351 -326.99677 0 195600 -326.99678 -326.99678 0.0056411331 0.044858644 0.045580109 -0.073515354 -326.99678 0 195700 -326.99678 -326.99678 0.0054823877 0.018050128 -0.035582814 0.033979849 -326.99678 0 195724 -326.99678 -326.99678 -0.00016760096 0.0016156728 -0.00041220267 -0.001706273 -326.99678 0 Loop time of 0.512586 on 1 procs for 340 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.994866118 -326.996776428 -326.996776428 Force two-norm initial, final = 0.940169 5.99237e-06 Force max component initial, final = 0.657209 2.12606e-06 Final line search alpha, max atom move = 1 2.12606e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40903 | 0.40903 | 0.40903 | 0.0 | 79.80 Neigh | 0.0407 | 0.0407 | 0.0407 | 0.0 | 7.94 Comm | 0.017935 | 0.017935 | 0.017935 | 0.0 | 3.50 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.13 Other | | 0.04413 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 58 Dangerous builds = 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 : 195724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195724 -326.92059 -326.92059 162.00336 -333.13725 297.20987 521.93746 -326.92059 0 195800 -326.92237 -326.92237 -12.404722 15.496704 -30.474124 -22.236745 -326.92237 0 195900 -326.9224 -326.9224 -0.65915417 -0.24375502 -0.73112005 -1.0025874 -326.9224 0 196000 -326.9224 -326.9224 0.24211607 0.38397006 0.25877359 0.083604581 -326.9224 0 196058 -326.9224 -326.9224 0.015229695 0.021987292 0.012331775 0.011370019 -326.9224 0 Loop time of 0.518328 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 = -326.920588004 -326.922399275 -326.922399275 Force two-norm initial, final = 0.876231 5.11545e-05 Force max component initial, final = 0.650504 2.74142e-05 Final line search alpha, max atom move = 1 2.74142e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40762 | 0.40762 | 0.40762 | 0.0 | 78.64 Neigh | 0.047846 | 0.047846 | 0.047846 | 0.0 | 9.23 Comm | 0.018378 | 0.018378 | 0.018378 | 0.0 | 3.55 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.15 Other | | 0.04362 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 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 : 196058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196058 -326.85679 -326.85679 162.09746 -272.31358 261.86326 496.74269 -326.85679 0 196100 -326.85819 -326.85819 -23.371464 -40.787025 -9.1305677 -20.1968 -326.85819 0 196200 -326.85826 -326.85826 -1.332523 -0.1462224 -3.1318308 -0.71951585 -326.85826 0 196300 -326.85826 -326.85826 -0.97248089 -0.70603461 2.2409113 -4.4523193 -326.85826 0 196400 -326.85826 -326.85826 -0.1817004 0.1262899 -0.44325104 -0.22814008 -326.85826 0 196500 -326.85826 -326.85826 -0.045313859 -0.17567858 -0.032574614 0.072311619 -326.85826 0 196600 -326.85826 -326.85826 0.0097087217 -0.0025334234 0.021160521 0.010499067 -326.85826 0 196654 -326.85826 -326.85826 -1.3302892e-05 0.00015173154 -6.8056411e-05 -0.00012358381 -326.85826 0 Loop time of 0.86813 on 1 procs for 596 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.856787877 -326.858263375 -326.858263375 Force two-norm initial, final = 0.795122 3.38516e-07 Force max component initial, final = 0.61921 1.89206e-07 Final line search alpha, max atom move = 1 1.89206e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71828 | 0.71828 | 0.71828 | 0.0 | 82.74 Neigh | 0.04214 | 0.04214 | 0.04214 | 0.0 | 4.85 Comm | 0.029054 | 0.029054 | 0.029054 | 0.0 | 3.35 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.13 Other | | 0.07732 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 196654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196654 -326.80815 -326.80815 136.54154 -190.60561 206.46025 393.76999 -326.80815 0 196700 -326.80901 -326.80901 -14.805842 -7.0268258 -28.360331 -9.0303676 -326.80901 0 196800 -326.80907 -326.80907 -0.80520582 -1.5846907 -1.1826798 0.35175307 -326.80907 0 196900 -326.80907 -326.80907 0.43207941 -0.72465183 2.5952993 -0.57440927 -326.80907 0 197000 -326.80907 -326.80907 0.024026098 -0.058871823 0.44101701 -0.31006689 -326.80907 0 197100 -326.80907 -326.80907 0.0040558403 0.0043482728 0.0026737642 0.0051454838 -326.80907 0 197175 -326.80907 -326.80907 -0.0029379742 -0.0040758199 -0.0031435027 -0.0015946001 -326.80907 0 Loop time of 0.757105 on 1 procs for 521 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 = -326.808145316 -326.809072217 -326.809072217 Force two-norm initial, final = 0.616677 6.72773e-06 Force max component initial, final = 0.490935 5.08293e-06 Final line search alpha, max atom move = 1 5.08293e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62488 | 0.62488 | 0.62488 | 0.0 | 82.54 Neigh | 0.037849 | 0.037849 | 0.037849 | 0.0 | 5.00 Comm | 0.025462 | 0.025462 | 0.025462 | 0.0 | 3.36 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.13 Other | | 0.06776 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197175 -326.77729 -326.77729 21.154435 -194.96459 55.793562 202.63433 -326.77729 0 197200 -326.77753 -326.77753 4.423041 -0.82284371 4.2190401 9.8729268 -326.77753 0 197300 -326.77757 -326.77757 0.0024271062 1.1577366 -0.54981231 -0.60064299 -326.77757 0 197400 -326.77757 -326.77757 -0.36046275 -0.31472354 1.5737007 -2.3403654 -326.77757 0 197500 -326.77757 -326.77757 0.40066518 0.23534149 0.83930017 0.12735388 -326.77757 0 197600 -326.77757 -326.77757 -0.025961634 -0.029515132 -0.037956902 -0.010412868 -326.77757 0 197700 -326.77757 -326.77757 -0.00016964588 -7.309821e-05 -0.00028728843 -0.00014855101 -326.77757 0 197800 -326.77757 -326.77757 -3.9927729e-06 -3.3900295e-06 -7.1986478e-06 -1.3896414e-06 -326.77757 0 197900 -326.77757 -326.77757 7.0708405e-08 6.0157284e-08 7.4126577e-08 7.7841353e-08 -326.77757 0 197906 -326.77757 -326.77757 4.9536799e-08 4.5970952e-08 6.3697598e-08 3.8941846e-08 -326.77757 0 Loop time of 1.02442 on 1 procs for 731 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.77728704 -326.777565734 -326.777565734 Force two-norm initial, final = 0.36474 1.35015e-10 Force max component initial, final = 0.252673 7.9426e-11 Final line search alpha, max atom move = 1 7.9426e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88055 | 0.88055 | 0.88055 | 0.0 | 85.96 Neigh | 0.015858 | 0.015858 | 0.015858 | 0.0 | 1.55 Comm | 0.03227 | 0.03227 | 0.03227 | 0.0 | 3.15 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.0013769 | 0.0013769 | 0.0013769 | 0.0 | 0.13 Other | | 0.09417 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 22 Dangerous builds = 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 : 197906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197906 -326.76508 -326.76508 22.684406 -48.723454 34.358184 82.418489 -326.76508 0 198000 -326.76513 -326.76513 0.52484747 -0.28833264 1.0455798 0.81729526 -326.76513 0 198100 -326.76513 -326.76513 -0.60458296 0.050987074 -1.0463507 -0.81838522 -326.76513 0 198200 -326.76513 -326.76513 -0.011621011 0.016228349 -0.016230903 -0.034860478 -326.76513 0 198240 -326.76513 -326.76513 -0.0026600106 0.013231674 -0.020339425 -0.00087228064 -326.76513 0 Loop time of 0.471738 on 1 procs for 334 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 = -326.765075793 -326.765126565 -326.765126565 Force two-norm initial, final = 0.130555 3.03402e-05 Force max component initial, final = 0.102774 2.53629e-05 Final line search alpha, max atom move = 1 2.53629e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40011 | 0.40011 | 0.40011 | 0.0 | 84.82 Neigh | 0.012632 | 0.012632 | 0.012632 | 0.0 | 2.68 Comm | 0.015157 | 0.015157 | 0.015157 | 0.0 | 3.21 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.13 Other | | 0.04313 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 18 Dangerous builds = 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 : 198240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198240 -326.77194 -326.77194 24.265309 51.391947 26.724383 -5.3204037 -326.77194 0 198300 -326.77195 -326.77195 0.50057937 0.95216166 -0.19610403 0.74568047 -326.77195 0 198400 -326.77195 -326.77195 0.31379317 0.39292458 0.46853721 0.079917724 -326.77195 0 198500 -326.77195 -326.77195 -0.18137326 -0.22144739 -0.23728611 -0.085386293 -326.77195 0 198600 -326.77195 -326.77195 0.031583707 0.20308007 0.0448899 -0.15321885 -326.77195 0 198700 -326.77195 -326.77195 0.055744541 0.11359622 0.018974955 0.034662448 -326.77195 0 198766 -326.77195 -326.77195 2.0822034e-05 -0.00016546116 0.00026310239 -3.5175125e-05 -326.77195 0 Loop time of 0.725981 on 1 procs for 526 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 = -326.771938104 -326.771951004 -326.771951004 Force two-norm initial, final = 0.0753501 8.55815e-07 Force max component initial, final = 0.0640861 3.28095e-07 Final line search alpha, max atom move = 1 3.28095e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62876 | 0.62876 | 0.62876 | 0.0 | 86.61 Neigh | 0.0055833 | 0.0055833 | 0.0055833 | 0.0 | 0.77 Comm | 0.022792 | 0.022792 | 0.022792 | 0.0 | 3.14 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.14 Other | | 0.06772 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 8 Dangerous builds = 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 : 198766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198766 -326.79902 -326.79902 57.035137 233.46894 17.663961 -80.02749 -326.79902 0 198800 -326.79916 -326.79916 -0.082321557 0.5827791 -1.1267535 0.29700977 -326.79916 0 198900 -326.79916 -326.79916 0.37771381 1.1796917 -0.047214578 0.00066431416 -326.79916 0 199000 -326.79916 -326.79916 -1.2251469 -2.37341 -1.4546263 0.15259568 -326.79916 0 199100 -326.79916 -326.79916 -0.0019487681 0.0079048053 -0.026344922 0.012593812 -326.79916 0 199200 -326.79916 -326.79916 -4.856601e-06 -1.5630826e-05 -2.5092942e-06 3.5703175e-06 -326.79916 0 199300 -326.79916 -326.79916 -3.8152178e-08 1.1818953e-07 1.7334166e-08 -2.4998022e-07 -326.79916 0 199400 -326.79916 -326.79916 -4.8734073e-09 -7.4062214e-09 -3.6622289e-09 -3.5517716e-09 -326.79916 0 199425 -326.79916 -326.79916 -3.9544282e-09 -2.3258021e-09 -1.1579902e-08 2.04242e-09 -326.79916 0 Loop time of 0.910349 on 1 procs for 659 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 = -326.799020748 -326.79916042 -326.79916042 Force two-norm initial, final = 0.313915 1.78975e-11 Force max component initial, final = 0.291144 1.44415e-11 Final line search alpha, max atom move = 1 1.44415e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7855 | 0.7855 | 0.7855 | 0.0 | 86.29 Neigh | 0.0098047 | 0.0098047 | 0.0098047 | 0.0 | 1.08 Comm | 0.02873 | 0.02873 | 0.02873 | 0.0 | 3.16 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.0012515 | 0.0012515 | 0.0012515 | 0.0 | 0.14 Other | | 0.08487 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199425 -326.84472 -326.84472 -93.662008 227.83617 -189.20494 -319.61726 -326.84472 0 199500 -326.84547 -326.84547 4.2073644 11.848361 20.284852 -19.511119 -326.84547 0 199600 -326.84549 -326.84549 1.0960076 0.71485715 1.1573536 1.4158121 -326.84549 0 199700 -326.84549 -326.84549 -0.71955172 -1.048854 -0.28724373 -0.82255744 -326.84549 0 199800 -326.84549 -326.84549 0.045163283 -0.004588854 -0.0011891517 0.14126785 -326.84549 0 199900 -326.84549 -326.84549 0.060721348 0.047240206 0.05099048 0.083933357 -326.84549 0 200000 -326.84549 -326.84549 0.12979418 0.14986286 0.050720539 0.18879915 -326.84549 0 200100 -326.84549 -326.84549 0.050378181 0.035299372 -0.037638289 0.15347346 -326.84549 0 200200 -326.84549 -326.84549 0.0067093852 0.0056267295 0.0079134791 0.0065879471 -326.84549 0 200300 -326.84549 -326.84549 0.00012836935 -0.00037754075 -0.00032557881 0.0010882276 -326.84549 0 200305 -326.84549 -326.84549 -0.00027586494 -0.00017657007 -0.0001464424 -0.00050458235 -326.84549 0 Loop time of 1.26307 on 1 procs for 880 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.844722839 -326.845488861 -326.845488861 Force two-norm initial, final = 0.555685 7.70262e-07 Force max component initial, final = 0.398594 6.29285e-07 Final line search alpha, max atom move = 1 6.29285e-07 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0552 | 1.0552 | 1.0552 | 0.0 | 83.54 Neigh | 0.049636 | 0.049636 | 0.049636 | 0.0 | 3.93 Comm | 0.041886 | 0.041886 | 0.041886 | 0.0 | 3.32 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.02 Modify | 0.0016916 | 0.0016916 | 0.0016916 | 0.0 | 0.13 Other | | 0.1144 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 71 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200305 -326.90539 -326.90539 -151.51463 265.99747 -254.72709 -465.81428 -326.90539 0 200400 -326.90674 -326.90674 0.28509839 -6.8033156 7.2730108 0.38559996 -326.90674 0 200500 -326.90675 -326.90675 0.78037481 3.1292143 -0.20833227 -0.57975764 -326.90675 0 200600 -326.90676 -326.90676 0.86504701 0.52268297 1.5891033 0.48335474 -326.90676 0 200700 -326.90676 -326.90676 -0.026661896 -0.059116563 -0.038911219 0.018042093 -326.90676 0 200800 -326.90676 -326.90676 0.01321008 0.014426883 0.012713481 0.012489876 -326.90676 0 200900 -326.90676 -326.90676 -8.3656939e-06 1.2183851e-05 -6.2900807e-05 2.5619874e-05 -326.90676 0 201000 -326.90676 -326.90676 1.7330693e-07 8.0675844e-06 8.3773509e-07 -8.3853987e-06 -326.90676 0 201085 -326.90676 -326.90676 2.6876286e-09 -8.8780614e-09 1.371464e-09 1.5569483e-08 -326.90676 0 Loop time of 1.13844 on 1 procs for 780 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.90539389 -326.906755881 -326.906755881 Force two-norm initial, final = 0.756171 2.9378e-11 Force max component initial, final = 0.580854 1.94154e-11 Final line search alpha, max atom move = 1 1.94154e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93937 | 0.93937 | 0.93937 | 0.0 | 82.51 Neigh | 0.057218 | 0.057218 | 0.057218 | 0.0 | 5.03 Comm | 0.038171 | 0.038171 | 0.038171 | 0.0 | 3.35 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.0015197 | 0.0015197 | 0.0015197 | 0.0 | 0.13 Other | | 0.1019 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201085 -326.97615 -326.97615 -149.6417 313.03022 -275.09987 -486.85546 -326.97615 0 201100 -326.97746 -326.97746 1.3971378 51.269397 13.875495 -60.953478 -326.97746 0 201200 -326.97779 -326.97779 -1.3327208 23.730724 -17.966518 -9.7623686 -326.97779 0 201300 -326.97782 -326.97782 -0.30766443 1.7520988 -2.2154393 -0.45965278 -326.97782 0 201400 -326.97782 -326.97782 -0.78622838 -0.51120181 -0.82770097 -1.0197824 -326.97782 0 201500 -326.97782 -326.97782 0.0093601852 -0.053900222 0.058943045 0.023037733 -326.97782 0 201600 -326.97782 -326.97782 0.0015230163 0.00026228761 0.0040299041 0.00027685724 -326.97782 0 201687 -326.97782 -326.97782 -9.3990648e-05 -0.00061873019 -3.7459779e-06 0.00034050422 -326.97782 0 Loop time of 0.907828 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.976146923 -326.977822536 -326.977822536 Force two-norm initial, final = 0.817931 8.9701e-07 Force max component initial, final = 0.60699 7.71109e-07 Final line search alpha, max atom move = 1 7.71109e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72518 | 0.72518 | 0.72518 | 0.0 | 79.88 Neigh | 0.071727 | 0.071727 | 0.071727 | 0.0 | 7.90 Comm | 0.031628 | 0.031628 | 0.031628 | 0.0 | 3.48 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.13 Other | | 0.07798 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 102 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201687 -327.05049 -327.05049 -120.13106 404.04331 -270.34526 -494.09123 -327.05049 0 201700 -327.05194 -327.05194 -34.350535 -45.533481 -38.020938 -19.497187 -327.05194 0 201800 -327.05228 -327.05228 -1.1159112 2.6816472 -10.777175 4.7477942 -327.05228 0 201900 -327.05228 -327.05228 0.80224467 2.131113 -0.94449791 1.220119 -327.05228 0 202000 -327.05228 -327.05228 -0.13234608 1.1660535 -0.81644473 -0.74664697 -327.05228 0 202100 -327.05228 -327.05228 -0.02978233 -0.03872131 -0.027451174 -0.023174507 -327.05228 0 202200 -327.05228 -327.05228 0.00028750717 0.0003200993 0.00037792652 0.0001644957 -327.05228 0 202300 -327.05228 -327.05228 -9.3771137e-06 -1.1210845e-05 -1.8160729e-05 1.2402323e-06 -327.05228 0 202400 -327.05228 -327.05228 1.3689179e-08 9.4012098e-08 6.8857527e-08 -1.2180209e-07 -327.05228 0 202429 -327.05228 -327.05228 3.3915564e-09 -5.2084856e-09 6.960321e-09 8.4228339e-09 -327.05228 0 Loop time of 1.08747 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.050493776 -327.052284613 -327.052284613 Force two-norm initial, final = 0.882448 4.38175e-11 Force max component initial, final = 0.61591 1.05006e-11 Final line search alpha, max atom move = 1 1.05006e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89069 | 0.89069 | 0.89069 | 0.0 | 81.91 Neigh | 0.06241 | 0.06241 | 0.06241 | 0.0 | 5.74 Comm | 0.036853 | 0.036853 | 0.036853 | 0.0 | 3.39 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.0014198 | 0.0014198 | 0.0014198 | 0.0 | 0.13 Other | | 0.09587 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 89 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 : 202429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202429 -327.11954 -327.11954 -109.4818 431.76663 -300.64265 -459.56938 -327.11954 0 202500 -327.12112 -327.12112 -18.662437 -21.523709 -3.5139478 -30.949655 -327.12112 0 202600 -327.12116 -327.12116 -2.3808188 0.81176904 -4.5260445 -3.4281811 -327.12116 0 202700 -327.12116 -327.12116 -0.26323895 -0.90614052 -0.31624999 0.43267367 -327.12116 0 202800 -327.12116 -327.12116 0.00015758953 0.0040310838 -0.0004546394 -0.0031036758 -327.12116 0 202867 -327.12116 -327.12116 3.4705797e-05 2.8036351e-05 5.6348896e-05 1.9732144e-05 -327.12116 0 Loop time of 0.653619 on 1 procs for 438 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 = -327.119540185 -327.121161966 -327.121161966 Force two-norm initial, final = 0.886873 3.71178e-07 Force max component initial, final = 0.5728 8.14552e-08 Final line search alpha, max atom move = 1 8.14552e-08 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52546 | 0.52546 | 0.52546 | 0.0 | 80.39 Neigh | 0.048051 | 0.048051 | 0.048051 | 0.0 | 7.35 Comm | 0.022538 | 0.022538 | 0.022538 | 0.0 | 3.45 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.13 Other | | 0.05663 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 69 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202867 -327.17498 -327.17498 -120.47086 375.42968 -320.46437 -416.3779 -327.17498 0 202900 -327.17613 -327.17613 14.45529 57.840045 11.871161 -26.345336 -327.17613 0 203000 -327.17621 -327.17621 -0.70467874 0.56093621 -2.2975567 -0.37741572 -327.17621 0 203100 -327.17621 -327.17621 0.40310266 0.63755484 0.42607741 0.14567573 -327.17621 0 203200 -327.17621 -327.17621 -0.039749288 0.0034835472 0.22286932 -0.34560073 -327.17621 0 203300 -327.17621 -327.17621 0.013097453 0.014988447 0.014802229 0.0095016813 -327.17621 0 203400 -327.17621 -327.17621 -0.00063871442 -0.0011501873 -0.0036268202 0.0028608642 -327.17621 0 203500 -327.17621 -327.17621 -0.00024018092 -0.00016076495 -0.00034738339 -0.00021239442 -327.17621 0 203600 -327.17621 -327.17621 8.8669757e-08 3.842706e-06 4.6890436e-06 -8.2657404e-06 -327.17621 0 203634 -327.17621 -327.17621 -5.4210859e-08 -3.356012e-07 -4.4142107e-07 6.1438969e-07 -327.17621 0 Loop time of 1.10208 on 1 procs for 767 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.174977175 -327.176206038 -327.176206038 Force two-norm initial, final = 0.816927 1.09407e-09 Force max component initial, final = 0.518905 7.65731e-10 Final line search alpha, max atom move = 1 7.65731e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92255 | 0.92255 | 0.92255 | 0.0 | 83.71 Neigh | 0.043199 | 0.043199 | 0.043199 | 0.0 | 3.92 Comm | 0.035998 | 0.035998 | 0.035998 | 0.0 | 3.27 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.0014691 | 0.0014691 | 0.0014691 | 0.0 | 0.13 Other | | 0.09867 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19570 ave 19570 max 19570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19570 Ave neighs/atom = 168.707 Neighbor list builds = 62 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203634 -327.20753 -327.20753 -49.818796 394.41639 -327.04881 -216.82397 -327.20753 0 203700 -327.20806 -327.20806 21.895353 34.687048 16.833544 14.165466 -327.20806 0 203800 -327.20807 -327.20807 0.84920013 0.67001473 0.96295433 0.91463132 -327.20807 0 203900 -327.20807 -327.20807 0.55730467 -0.22892403 1.6036876 0.29715047 -327.20807 0 204000 -327.20807 -327.20807 -0.23619629 1.2195186 -1.2770331 -0.65107438 -327.20807 0 204100 -327.20807 -327.20807 -0.045683926 -0.084274028 -0.057021315 0.0042435646 -327.20807 0 204200 -327.20807 -327.20807 -0.054693606 -0.019827389 -0.019692493 -0.12456094 -327.20807 0 204300 -327.20807 -327.20807 0.019773426 0.052947864 0.025147203 -0.01877479 -327.20807 0 204370 -327.20807 -327.20807 -7.1549548e-06 -0.0017366611 -0.0014484216 0.0031636178 -327.20807 0 Loop time of 1.06852 on 1 procs for 736 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.2075323 -327.208073858 -327.208073858 Force two-norm initial, final = 0.698357 1.10602e-05 Force max component initial, final = 0.491474 3.94234e-06 Final line search alpha, max atom move = 1 3.94234e-06 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88676 | 0.88676 | 0.88676 | 0.0 | 82.99 Neigh | 0.049783 | 0.049783 | 0.049783 | 0.0 | 4.66 Comm | 0.0354 | 0.0354 | 0.0354 | 0.0 | 3.31 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 0.13 Other | | 0.09499 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 72 Dangerous builds = 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 : 204370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204370 -327.20749 -327.20749 1.7564305 289.647 -317.88948 33.511766 -327.20749 0 204400 -327.20759 -327.20759 -7.3707523 -6.5127867 -7.6073298 -7.9921404 -327.20759 0 204500 -327.20759 -327.20759 0.13738019 -0.28858738 -0.12285816 0.8235861 -327.20759 0 204600 -327.20759 -327.20759 -0.13675427 -0.5477726 -0.21802745 0.35553725 -327.20759 0 204700 -327.20759 -327.20759 -0.39352398 -0.14676433 -0.42816681 -0.60564079 -327.20759 0 204785 -327.20759 -327.20759 -0.063348719 -0.089118991 -0.057316743 -0.043610422 -327.20759 0 Loop time of 0.580653 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 = -327.207487414 -327.207591642 -327.207591642 Force two-norm initial, final = 0.537918 0.000163243 Force max component initial, final = 0.396094 0.000111019 Final line search alpha, max atom move = 1 0.000111019 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49967 | 0.49967 | 0.49967 | 0.0 | 86.05 Neigh | 0.0083616 | 0.0083616 | 0.0083616 | 0.0 | 1.44 Comm | 0.018377 | 0.018377 | 0.018377 | 0.0 | 3.16 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.14 Other | | 0.05337 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 12 Dangerous builds = 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 : 204785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204785 -327.16831 -327.16831 64.056195 226.40772 -293.1533 258.91417 -327.16831 0 204800 -327.16879 -327.16879 -8.2912812 3.1781636 -1.6681607 -26.383847 -327.16879 0 204900 -327.16887 -327.16887 8.0605091 4.3192914 6.0493587 13.812877 -327.16887 0 205000 -327.16888 -327.16888 -0.16061413 -0.25432532 0.89212871 -1.1196458 -327.16888 0 205100 -327.16888 -327.16888 1.0319621 1.8005634 0.28983435 1.0054885 -327.16888 0 205200 -327.16888 -327.16888 -0.066619227 -0.034128995 -0.20714038 0.041411692 -327.16888 0 205300 -327.16888 -327.16888 0.14942023 0.27940336 -0.0091745968 0.17803194 -327.16888 0 205400 -327.16888 -327.16888 -0.0087159035 0.021042999 -0.086806073 0.039615363 -327.16888 0 205500 -327.16888 -327.16888 -0.031484624 -0.01476779 0.10306753 -0.18275361 -327.16888 0 205575 -327.16888 -327.16888 2.1640873e-05 6.3949928e-05 -1.8517701e-05 1.9490394e-05 -327.16888 0 Loop time of 1.1511 on 1 procs for 790 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.168311832 -327.168878073 -327.168878073 Force two-norm initial, final = 0.571995 8.48264e-07 Force max component initial, final = 0.365273 2.24902e-07 Final line search alpha, max atom move = 1 2.24902e-07 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95218 | 0.95218 | 0.95218 | 0.0 | 82.72 Neigh | 0.056244 | 0.056244 | 0.056244 | 0.0 | 4.89 Comm | 0.038633 | 0.038633 | 0.038633 | 0.0 | 3.36 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.0015116 | 0.0015116 | 0.0015116 | 0.0 | 0.13 Other | | 0.1023 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 81 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205575 -327.08822 -327.08822 165.45181 144.74016 -197.79367 549.40893 -327.08822 0 205600 -327.0901 -327.0901 9.7610379 -44.008623 70.711025 2.5807122 -327.0901 0 205700 -327.09031 -327.09031 0.85778338 -6.9654657 9.4114843 0.12733145 -327.09031 0 205800 -327.09031 -327.09031 -2.4871125 -3.3039662 -3.6212856 -0.53608572 -327.09031 0 205900 -327.09031 -327.09031 1.088444 2.0640193 1.3035248 -0.10221214 -327.09031 0 206000 -327.09031 -327.09031 0.070874388 0.060667851 0.10484537 0.047109942 -327.09031 0 206097 -327.09031 -327.09031 0.014521439 0.010245529 0.042365734 -0.0090469461 -327.09031 0 Loop time of 0.787692 on 1 procs for 522 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 = -327.088219129 -327.090311724 -327.090311724 Force two-norm initial, final = 0.776783 5.59842e-05 Force max component initial, final = 0.684617 5.28075e-05 Final line search alpha, max atom move = 1 5.28075e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63586 | 0.63586 | 0.63586 | 0.0 | 80.72 Neigh | 0.055303 | 0.055303 | 0.055303 | 0.0 | 7.02 Comm | 0.027097 | 0.027097 | 0.027097 | 0.0 | 3.44 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.13 Other | | 0.06827 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206097 -326.97265 -326.97265 226.12425 79.878651 -209.53594 808.03003 -326.97265 0 206100 -326.97376 -326.97376 94.630867 -692.84719 74.347042 902.39275 -326.97376 0 206200 -326.97693 -326.97693 -16.367103 18.757662 -56.471895 -11.387078 -326.97693 0 206300 -326.97695 -326.97695 1.9423906 1.73138 1.8359052 2.2598865 -326.97695 0 206400 -326.97695 -326.97695 -0.094057513 0.21430583 -0.24082899 -0.25564938 -326.97695 0 206500 -326.97695 -326.97695 0.010203456 0.046952299 -0.020469962 0.0041280325 -326.97695 0 206600 -326.97695 -326.97695 -0.0002748432 0.00017426871 0.00011878358 -0.0011175819 -326.97695 0 206700 -326.97695 -326.97695 4.4058184e-06 -5.4068093e-06 -8.0605862e-05 9.9230127e-05 -326.97695 0 206800 -326.97695 -326.97695 2.4195535e-08 6.9891587e-08 8.3114166e-08 -8.0419148e-08 -326.97695 0 206900 -326.97695 -326.97695 2.0232644e-09 -5.8774854e-10 -2.4952199e-09 9.1527618e-09 -326.97695 0 206958 -326.97695 -326.97695 4.0973106e-09 -2.863632e-09 8.8537429e-09 6.3018208e-09 -326.97695 0 Loop time of 1.25528 on 1 procs for 861 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.97265222 -326.976950953 -326.976950953 Force two-norm initial, final = 1.08588 1.55561e-11 Force max component initial, final = 1.00705 1.10383e-11 Final line search alpha, max atom move = 1 1.10383e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0441 | 1.0441 | 1.0441 | 0.0 | 83.18 Neigh | 0.055543 | 0.055543 | 0.055543 | 0.0 | 4.42 Comm | 0.041994 | 0.041994 | 0.041994 | 0.0 | 3.35 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.02 Modify | 0.0016587 | 0.0016587 | 0.0016587 | 0.0 | 0.13 Other | | 0.1117 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206958 -326.83109 -326.83109 256.32396 -57.841834 -182.8638 1009.6775 -326.83109 0 207000 -326.83757 -326.83757 -13.989091 7.2782376 -8.1456382 -41.099874 -326.83757 0 207100 -326.83785 -326.83785 -0.7184008 -0.077369496 -0.85883143 -1.2190015 -326.83785 0 207200 -326.83786 -326.83786 -0.18163867 -0.36051123 0.2442922 -0.42869698 -326.83786 0 207300 -326.83786 -326.83786 -0.015355536 -0.017969623 -0.087546208 0.059449225 -326.83786 0 207400 -326.83786 -326.83786 0.011338991 0.0098065343 0.026864658 -0.0026542186 -326.83786 0 207500 -326.83786 -326.83786 2.4895934e-05 -0.00019153847 0.00017936799 8.6858282e-05 -326.83786 0 207505 -326.83786 -326.83786 -3.8761179e-06 6.4965514e-06 4.4846781e-06 -2.2609583e-05 -326.83786 0 Loop time of 0.8254 on 1 procs for 547 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 = -326.831088974 -326.83785822 -326.83785822 Force two-norm initial, final = 1.33201 4.46659e-08 Force max component initial, final = 1.25866 2.81808e-08 Final line search alpha, max atom move = 1 2.81808e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65667 | 0.65667 | 0.65667 | 0.0 | 79.56 Neigh | 0.067351 | 0.067351 | 0.067351 | 0.0 | 8.16 Comm | 0.028974 | 0.028974 | 0.028974 | 0.0 | 3.51 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.13 Other | | 0.07122 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 97 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207505 -326.67667 -326.67667 231.67243 -228.63013 -163.09174 1086.7392 -326.67667 0 207600 -326.68448 -326.68448 9.1218346 5.1040156 10.128923 12.132565 -326.68448 0 207700 -326.68449 -326.68449 1.2906787 0.58310742 2.0839545 1.2049741 -326.68449 0 207800 -326.68449 -326.68449 0.033999417 0.19688767 -0.16412262 0.069233197 -326.68449 0 207900 -326.68449 -326.68449 0.00013117502 0.00057285209 0.00036128176 -0.0005406088 -326.68449 0 207957 -326.68449 -326.68449 -0.0027804673 -0.0023105976 -0.0029392802 -0.0030915242 -326.68449 0 Loop time of 0.689638 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 = -326.676672657 -326.684493054 -326.684493054 Force two-norm initial, final = 1.45641 6.06045e-06 Force max component initial, final = 1.35515 3.85434e-06 Final line search alpha, max atom move = 1 3.85434e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.543 | 0.543 | 0.543 | 0.0 | 78.74 Neigh | 0.062032 | 0.062032 | 0.062032 | 0.0 | 8.99 Comm | 0.0246 | 0.0246 | 0.0246 | 0.0 | 3.57 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.13 Other | | 0.05903 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 89 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207957 -326.5179 -326.5179 191.81137 -356.9807 -163.26714 1095.6819 -326.5179 0 208000 -326.5254 -326.5254 -63.513479 -55.054758 -48.540317 -86.945364 -326.5254 0 208100 -326.52582 -326.52582 -7.9745483 -7.5820313 -7.7904162 -8.5511975 -326.52582 0 208200 -326.52584 -326.52584 0.42829632 0.068229503 2.0557648 -0.83910535 -326.52584 0 208300 -326.52584 -326.52584 -0.025454035 -3.4984172 2.340986 1.0810691 -326.52584 0 208400 -326.52584 -326.52584 0.090661056 0.056410178 0.41391664 -0.19834366 -326.52584 0 208482 -326.52584 -326.52584 0.0035125485 0.010680585 -0.0010262667 0.00088332741 -326.52584 0 Loop time of 0.811962 on 1 procs for 525 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.517899946 -326.525837473 -326.525837473 Force two-norm initial, final = 1.50984 1.35742e-05 Force max component initial, final = 1.36671 1.33295e-05 Final line search alpha, max atom move = 1 1.33295e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63153 | 0.63153 | 0.63153 | 0.0 | 77.78 Neigh | 0.081659 | 0.081659 | 0.081659 | 0.0 | 10.06 Comm | 0.029279 | 0.029279 | 0.029279 | 0.0 | 3.61 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.13 Other | | 0.06832 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 117 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208482 -326.36155 -326.36155 208.01887 -319.35544 -160.06046 1103.4725 -326.36155 0 208500 -326.36876 -326.36876 -22.938626 -27.250314 2.7100548 -44.275619 -326.36876 0 208600 -326.36963 -326.36963 6.145466 -21.82418 1.2144957 39.046082 -326.36963 0 208700 -326.36965 -326.36965 2.0239489 3.8526062 2.5094722 -0.29023169 -326.36965 0 208800 -326.36966 -326.36966 -1.2984464 -1.165769 -1.436976 -1.2925941 -326.36966 0 208900 -326.36966 -326.36966 0.00016420958 -0.00090809514 -0.0017378681 0.003138592 -326.36966 0 209000 -326.36966 -326.36966 2.8026682e-05 0.00071251204 0.00067677679 -0.0013052088 -326.36966 0 209096 -326.36966 -326.36966 -3.2222062e-07 -2.4828688e-06 1.0646905e-06 4.5151646e-07 -326.36966 0 Loop time of 0.931478 on 1 procs for 614 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.361551393 -326.369656945 -326.369656945 Force two-norm initial, final = 1.50503 3.95151e-09 Force max component initial, final = 1.3768 3.09956e-09 Final line search alpha, max atom move = 1 3.09956e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73945 | 0.73945 | 0.73945 | 0.0 | 79.38 Neigh | 0.078542 | 0.078542 | 0.078542 | 0.0 | 8.43 Comm | 0.032731 | 0.032731 | 0.032731 | 0.0 | 3.51 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.13 Other | | 0.07941 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209096 -326.21514 -326.21514 195.07876 -324.35394 -136.94714 1046.5374 -326.21514 0 209100 -326.21988 -326.21988 285.16081 575.50697 -24.059838 304.03531 -326.21988 0 209200 -326.22223 -326.22223 -6.7641986 -13.00342 -1.0365185 -6.2526572 -326.22223 0 209300 -326.22226 -326.22226 -0.47368801 -0.24674427 -1.0352273 -0.13909249 -326.22226 0 209400 -326.22226 -326.22226 -0.052214463 0.039270035 -0.37359691 0.17768349 -326.22226 0 209493 -326.22226 -326.22226 -0.0058054268 -0.0059968388 -0.0068414796 -0.0045779619 -326.22226 0 Loop time of 0.61601 on 1 procs for 397 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.215140837 -326.22225743 -326.22225743 Force two-norm initial, final = 1.43201 1.4794e-05 Force max component initial, final = 1.3062 8.54115e-06 Final line search alpha, max atom move = 1 8.54115e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47823 | 0.47823 | 0.47823 | 0.0 | 77.63 Neigh | 0.062944 | 0.062944 | 0.062944 | 0.0 | 10.22 Comm | 0.022185 | 0.022185 | 0.022185 | 0.0 | 3.60 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.12 Other | | 0.0518 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209493 -326.08365 -326.08365 136.93453 -375.87939 -142.84868 929.53167 -326.08365 0 209500 -326.08757 -326.08757 -218.59539 -432.04269 -285.7567 62.013229 -326.08757 0 209600 -326.08922 -326.08922 16.951675 3.1821387 45.672553 2.000333 -326.08922 0 209700 -326.08924 -326.08924 -0.53017678 1.0131919 -3.5021796 0.89845739 -326.08924 0 209800 -326.08924 -326.08924 -0.1283952 0.64962076 -1.7255325 0.69072617 -326.08924 0 209900 -326.08924 -326.08924 0.86599208 0.71536842 0.50235693 1.3802509 -326.08924 0 210000 -326.08924 -326.08924 0.10325512 0.05114973 0.10957496 0.14904067 -326.08924 0 210100 -326.08924 -326.08924 0.01294551 -0.010353326 0.010891727 0.03829813 -326.08924 0 210200 -326.08924 -326.08924 -0.00013252031 -0.000133733 -0.00013229568 -0.00013153225 -326.08924 0 210300 -326.08924 -326.08924 -2.0765727e-09 5.0282652e-08 -4.8547885e-08 -7.964485e-09 -326.08924 0 210321 -326.08924 -326.08924 7.2489259e-10 -5.5129288e-08 2.4786083e-08 3.2517883e-08 -326.08924 0 Loop time of 1.21068 on 1 procs for 828 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 = -326.083646631 -326.089236906 -326.089236906 Force two-norm initial, final = 1.3107 9.98514e-11 Force max component initial, final = 1.16054 6.88601e-11 Final line search alpha, max atom move = 1 6.88601e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99695 | 0.99695 | 0.99695 | 0.0 | 82.35 Neigh | 0.063709 | 0.063709 | 0.063709 | 0.0 | 5.26 Comm | 0.04073 | 0.04073 | 0.04073 | 0.0 | 3.36 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.0016069 | 0.0016069 | 0.0016069 | 0.0 | 0.13 Other | | 0.1074 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 91 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210321 -325.97055 -325.97055 155.21585 -311.27089 -76.029559 852.948 -325.97055 0 210400 -325.97487 -325.97487 2.1774826 -3.5908496 7.126612 2.9966855 -325.97487 0 210500 -325.97494 -325.97494 0.2382 1.0578111 -0.33302156 -0.010189492 -325.97494 0 210600 -325.97494 -325.97494 0.1815567 -0.92994664 1.1672248 0.30739195 -325.97494 0 210700 -325.97494 -325.97494 0.090021671 -0.1823726 0.29721311 0.1552245 -325.97494 0 210800 -325.97494 -325.97494 -0.00046185232 -0.037655608 -0.0098648768 0.046134928 -325.97494 0 210900 -325.97494 -325.97494 -0.0001808282 -0.00015065856 -0.00042795237 3.6126343e-05 -325.97494 0 210913 -325.97494 -325.97494 -5.8171746e-06 -1.5760592e-05 -1.456104e-05 1.2870108e-05 -325.97494 0 Loop time of 0.89223 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.97055451 -325.974941514 -325.974941514 Force two-norm initial, final = 1.17742 6.18874e-08 Force max component initial, final = 1.06519 1.96906e-08 Final line search alpha, max atom move = 1 1.96906e-08 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71338 | 0.71338 | 0.71338 | 0.0 | 79.95 Neigh | 0.069042 | 0.069042 | 0.069042 | 0.0 | 7.74 Comm | 0.031236 | 0.031236 | 0.031236 | 0.0 | 3.50 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.13 Other | | 0.07721 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 99 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210913 -325.87794 -325.87794 136.25251 -234.61152 -57.165692 700.53476 -325.87794 0 211000 -325.88083 -325.88083 1.9750916 2.2217555 -9.1169098 12.820429 -325.88083 0 211100 -325.88086 -325.88086 0.3922802 1.2071775 1.2319785 -1.2623154 -325.88086 0 211200 -325.88086 -325.88086 0.59388029 1.0318332 0.25901637 0.49079128 -325.88086 0 211300 -325.88086 -325.88086 0.040539127 0.12615858 -0.13808238 0.13354118 -325.88086 0 211400 -325.88086 -325.88086 -0.0022850506 0.0025236308 0.036598845 -0.045977627 -325.88086 0 211500 -325.88086 -325.88086 -0.00024155449 0.043309557 -0.020923723 -0.023110498 -325.88086 0 211600 -325.88086 -325.88086 0.0004535754 0.0026119438 -0.0079799562 0.0067287386 -325.88086 0 211700 -325.88086 -325.88086 -1.2847236e-06 -2.1213371e-06 -5.7539875e-07 -1.1574348e-06 -325.88086 0 211747 -325.88086 -325.88086 2.0581832e-07 -2.2671379e-07 -3.8652392e-07 1.2306927e-06 -325.88086 0 Loop time of 1.20161 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.877936002 -325.880857882 -325.880857882 Force two-norm initial, final = 0.95846 1.64477e-09 Force max component initial, final = 0.875077 1.53724e-09 Final line search alpha, max atom move = 1 1.53724e-09 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0103 | 1.0103 | 1.0103 | 0.0 | 84.08 Neigh | 0.04197 | 0.04197 | 0.04197 | 0.0 | 3.49 Comm | 0.039277 | 0.039277 | 0.039277 | 0.0 | 3.27 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.02 Modify | 0.0015891 | 0.0015891 | 0.0015891 | 0.0 | 0.13 Other | | 0.1083 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211747 -325.80743 -325.80743 62.059088 -209.14863 -75.025796 470.35169 -325.80743 0 211800 -325.80889 -325.80889 -7.5808902 36.053601 -33.135271 -25.661001 -325.80889 0 211900 -325.80892 -325.80892 0.23726609 2.3248628 1.0842953 -2.6973598 -325.80892 0 212000 -325.80892 -325.80892 0.32156835 -0.47351398 0.3936156 1.0446034 -325.80892 0 212100 -325.80892 -325.80892 0.13149501 1.2506182 -3.2719023 2.4157691 -325.80892 0 212200 -325.80892 -325.80892 0.11440496 0.05378781 0.12669724 0.16272984 -325.80892 0 212298 -325.80892 -325.80892 0.004396395 0.0052030126 0.0081357753 -0.00014960305 -325.80892 0 Loop time of 0.80982 on 1 procs for 551 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.807434612 -325.808918187 -325.808918187 Force two-norm initial, final = 0.675515 1.21676e-05 Force max component initial, final = 0.587678 1.01662e-05 Final line search alpha, max atom move = 1 1.01662e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6644 | 0.6644 | 0.6644 | 0.0 | 82.04 Neigh | 0.045346 | 0.045346 | 0.045346 | 0.0 | 5.60 Comm | 0.027284 | 0.027284 | 0.027284 | 0.0 | 3.37 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.13 Other | | 0.07156 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 64 Dangerous builds = 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 : 212298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212298 -325.75969 -325.75969 53.443998 -149.04425 -27.429211 336.80545 -325.75969 0 212300 -325.75975 -325.75975 75.931553 121.50339 85.59475 20.696516 -325.75975 0 212400 -325.7604 -325.7604 7.1533162 12.284025 -4.9357024 14.111625 -325.7604 0 212500 -325.76041 -325.76041 -0.42762626 -0.12813781 -0.0002729875 -1.154468 -325.76041 0 212600 -325.76041 -325.76041 -0.27099261 0.029437237 -0.091274349 -0.75114072 -325.76041 0 212700 -325.76041 -325.76041 -0.16372578 -0.1587272 -0.34778802 0.015337878 -325.76041 0 212744 -325.76041 -325.76041 -0.0014921911 -0.00016351636 -0.0083627897 0.0040497327 -325.76041 0 Loop time of 0.64275 on 1 procs for 446 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.759691568 -325.760409748 -325.760409748 Force two-norm initial, final = 0.478445 1.19309e-05 Force max component initial, final = 0.420864 1.04506e-05 Final line search alpha, max atom move = 1 1.04506e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5362 | 0.5362 | 0.5362 | 0.0 | 83.42 Neigh | 0.026516 | 0.026516 | 0.026516 | 0.0 | 4.13 Comm | 0.021374 | 0.021374 | 0.021374 | 0.0 | 3.33 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.13 Other | | 0.05768 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212744 -325.73566 -325.73566 43.874331 -61.698311 -4.60192 197.92322 -325.73566 0 212800 -325.73589 -325.73589 4.8824296 0.20478309 5.746982 8.6955237 -325.73589 0 212900 -325.73589 -325.73589 -0.51993179 -0.71185579 0.039381482 -0.88732107 -325.73589 0 213000 -325.73589 -325.73589 0.017988429 -0.020091703 -0.042506551 0.11656354 -325.73589 0 213100 -325.73589 -325.73589 0.025837373 0.23667307 -0.14325677 -0.015904172 -325.73589 0 213200 -325.73589 -325.73589 -0.0011740187 -0.0011162697 -0.0012661432 -0.0011396431 -325.73589 0 213283 -325.73589 -325.73589 2.4772642e-05 -0.00015219781 0.00026384323 -3.7327493e-05 -325.73589 0 Loop time of 0.762276 on 1 procs for 539 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.735663214 -325.73589452 -325.73589452 Force two-norm initial, final = 0.268076 4.14493e-07 Force max component initial, final = 0.247341 3.29737e-07 Final line search alpha, max atom move = 1 3.29737e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64719 | 0.64719 | 0.64719 | 0.0 | 84.90 Neigh | 0.019614 | 0.019614 | 0.019614 | 0.0 | 2.57 Comm | 0.024668 | 0.024668 | 0.024668 | 0.0 | 3.24 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.13 Other | | 0.06965 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 28 Dangerous builds = 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 : 213283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213283 -325.73496 -325.73496 1.6816956 0.5414903 -3.1341839 7.6377804 -325.73496 0 213300 -325.73497 -325.73497 1.2097496 1.7541962 0.71246874 1.1625837 -325.73497 0 213400 -325.73497 -325.73497 -0.32293233 0.24434157 0.23455164 -1.4476902 -325.73497 0 213500 -325.73497 -325.73497 -0.10281208 -0.48280069 -0.16467314 0.33903759 -325.73497 0 213600 -325.73497 -325.73497 -0.052200728 0.19311163 -0.050930435 -0.29878338 -325.73497 0 213700 -325.73497 -325.73497 -0.16937168 -0.5518663 -0.31249529 0.35624656 -325.73497 0 213800 -325.73497 -325.73497 0.12384922 0.063512902 0.10485351 0.20318125 -325.73497 0 213887 -325.73497 -325.73497 0.034193259 0.059875047 0.034851449 0.0078532798 -325.73497 0 Loop time of 0.837554 on 1 procs for 604 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.73495828 -325.734974221 -325.734974221 Force two-norm initial, final = 0.020736 9.77048e-05 Force max component initial, final = 0.0095454 7.48296e-05 Final line search alpha, max atom move = 1 7.48296e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72479 | 0.72479 | 0.72479 | 0.0 | 86.54 Neigh | 0.0069387 | 0.0069387 | 0.0069387 | 0.0 | 0.83 Comm | 0.026293 | 0.026293 | 0.026293 | 0.0 | 3.14 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.14 Other | | 0.07819 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213887 -325.75745 -325.75745 -39.895465 61.964698 -1.6647926 -179.9863 -325.75745 0 213900 -325.75761 -325.75761 -13.523171 -8.8795676 -31.083407 -0.60653929 -325.75761 0 214000 -325.75765 -325.75765 2.3163147 1.9932857 2.4554922 2.5001661 -325.75765 0 214100 -325.75765 -325.75765 2.2454021 2.2810371 2.6233689 1.8318004 -325.75765 0 214200 -325.75765 -325.75765 0.19599326 0.078196178 0.84282245 -0.33303885 -325.75765 0 214300 -325.75765 -325.75765 0.0054655389 0.051199635 0.02195174 -0.056754758 -325.75765 0 214400 -325.75765 -325.75765 -0.00034815372 0.011776307 -0.004925572 -0.007895196 -325.75765 0 214486 -325.75765 -325.75765 -0.0016271227 -0.0027525364 -0.0062389141 0.0041100825 -325.75765 0 Loop time of 0.850203 on 1 procs for 599 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 = -325.757453027 -325.757650181 -325.757650181 Force two-norm initial, final = 0.245974 2.10527e-05 Force max component initial, final = 0.22494 7.79685e-06 Final line search alpha, max atom move = 1 7.79685e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71906 | 0.71906 | 0.71906 | 0.0 | 84.57 Neigh | 0.025049 | 0.025049 | 0.025049 | 0.0 | 2.95 Comm | 0.027572 | 0.027572 | 0.027572 | 0.0 | 3.24 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.13 Other | | 0.07723 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214486 -325.80299 -325.80299 -46.642329 162.38006 6.9849012 -309.29195 -325.80299 0 214500 -325.80354 -325.80354 -6.9484354 -13.722521 -38.658499 31.535713 -325.80354 0 214600 -325.80369 -325.80369 -1.0713586 0.53303326 -5.5557959 1.8086868 -325.80369 0 214700 -325.8037 -325.8037 0.11409946 0.026592112 0.040471499 0.27523476 -325.8037 0 214800 -325.8037 -325.8037 0.018762906 0.32841274 0.10158758 -0.3737116 -325.8037 0 214900 -325.8037 -325.8037 0.0012717615 0.0032400832 0.00033712485 0.00023807638 -325.8037 0 215000 -325.8037 -325.8037 1.1359583e-06 -1.5502751e-05 1.2406766e-05 6.5038602e-06 -325.8037 0 215040 -325.8037 -325.8037 2.8470509e-06 -1.2236584e-05 -2.4969995e-05 4.5747731e-05 -325.8037 0 Loop time of 0.820676 on 1 procs for 554 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 = -325.802987559 -325.803696182 -325.803696182 Force two-norm initial, final = 0.452084 6.74494e-08 Force max component initial, final = 0.38652 5.71721e-08 Final line search alpha, max atom move = 1 5.71721e-08 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66875 | 0.66875 | 0.66875 | 0.0 | 81.49 Neigh | 0.050211 | 0.050211 | 0.050211 | 0.0 | 6.12 Comm | 0.028 | 0.028 | 0.028 | 0.0 | 3.41 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.13 Other | | 0.07247 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 215040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215040 -325.87201 -325.87201 -87.501903 214.94942 9.4992562 -486.95439 -325.87201 0 215100 -325.87347 -325.87347 18.993701 19.445693 48.210885 -10.675475 -325.87347 0 215200 -325.87352 -325.87352 0.066699047 0.60674779 0.11521993 -0.52187058 -325.87352 0 215300 -325.87352 -325.87352 -0.13684179 -0.47888659 0.24509212 -0.17673091 -325.87352 0 215400 -325.87352 -325.87352 0.21176765 0.27958975 0.080357486 0.27535573 -325.87352 0 215432 -325.87352 -325.87352 0.0059644316 0.012051904 0.024629119 -0.018787728 -325.87352 0 Loop time of 0.589037 on 1 procs for 392 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.872009363 -325.873516724 -325.873516724 Force two-norm initial, final = 0.688032 6.26393e-05 Force max component initial, final = 0.608473 3.07725e-05 Final line search alpha, max atom move = 1 3.07725e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47171 | 0.47171 | 0.47171 | 0.0 | 80.08 Neigh | 0.044455 | 0.044455 | 0.044455 | 0.0 | 7.55 Comm | 0.020694 | 0.020694 | 0.020694 | 0.0 | 3.51 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.13 Other | | 0.05131 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215432 -325.96323 -325.96323 -125.01581 260.67806 13.869553 -649.59504 -325.96323 0 215500 -325.96586 -325.96586 5.8675473 6.441785 6.2408261 4.920031 -325.96586 0 215600 -325.96592 -325.96592 -0.82775456 0.68056743 -2.8078413 -0.35598983 -325.96592 0 215700 -325.96592 -325.96592 -2.2889438 -1.8424559 -2.5993093 -2.425066 -325.96592 0 215800 -325.96592 -325.96592 0.0054157646 0.014190044 0.0015081694 0.00054908056 -325.96592 0 215900 -325.96592 -325.96592 -4.9169469e-05 -0.0001221353 -0.00010032074 7.4947633e-05 -325.96592 0 216000 -325.96592 -325.96592 -2.9383132e-06 7.4640351e-06 -2.1280162e-05 5.0011871e-06 -325.96592 0 216100 -325.96592 -325.96592 -8.0212844e-07 -9.13888e-07 -1.5157222e-06 2.3224837e-08 -325.96592 0 216103 -325.96592 -325.96592 2.3449552e-07 -3.2386216e-06 2.5712319e-06 1.3708763e-06 -325.96592 0 Loop time of 0.97763 on 1 procs for 671 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 = -325.963233945 -325.965920972 -325.965920972 Force two-norm initial, final = 0.904605 5.45493e-09 Force max component initial, final = 0.811588 4.04494e-09 Final line search alpha, max atom move = 1 4.04494e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80472 | 0.80472 | 0.80472 | 0.0 | 82.31 Neigh | 0.05151 | 0.05151 | 0.05151 | 0.0 | 5.27 Comm | 0.032941 | 0.032941 | 0.032941 | 0.0 | 3.37 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0012953 | 0.0012953 | 0.0012953 | 0.0 | 0.13 Other | | 0.08697 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216103 -326.07516 -326.07516 -141.55096 334.73287 27.637548 -787.02329 -326.07516 0 216200 -326.07908 -326.07908 -16.915654 -29.985765 0.039873226 -20.801071 -326.07908 0 216300 -326.07913 -326.07913 3.1664662 2.5028847 3.5293407 3.4671733 -326.07913 0 216400 -326.07913 -326.07913 0.034121791 2.3489467 -1.1609307 -1.0856507 -326.07913 0 216500 -326.07913 -326.07913 0.024552351 0.064086279 0.095850348 -0.086279573 -326.07913 0 216600 -326.07913 -326.07913 -0.045967142 -0.19084863 0.014444995 0.038502209 -326.07913 0 216700 -326.07913 -326.07913 -0.038422423 0.20967337 -0.077740471 -0.24720017 -326.07913 0 216800 -326.07913 -326.07913 0.0019244495 0.0035142972 0.031355634 -0.029096583 -326.07913 0 216900 -326.07913 -326.07913 -0.00045023929 -0.0001989209 -0.00060405001 -0.00054774696 -326.07913 0 217000 -326.07913 -326.07913 -9.8494526e-08 -1.9039824e-06 1.3831769e-06 2.2532193e-07 -326.07913 0 217074 -326.07913 -326.07913 5.4648125e-09 2.1502769e-09 6.3389057e-09 7.9052548e-09 -326.07913 0 Loop time of 1.40571 on 1 procs for 971 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.075157848 -326.079129743 -326.079129743 Force two-norm initial, final = 1.10429 1.76004e-11 Force max component initial, final = 0.983102 9.87571e-12 Final line search alpha, max atom move = 1 9.87571e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1629 | 1.1629 | 1.1629 | 0.0 | 82.73 Neigh | 0.068029 | 0.068029 | 0.068029 | 0.0 | 4.84 Comm | 0.047155 | 0.047155 | 0.047155 | 0.0 | 3.35 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.02 Modify | 0.001842 | 0.001842 | 0.001842 | 0.0 | 0.13 Other | | 0.1255 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217074 -326.2064 -326.2064 -155.24181 388.68519 47.438314 -901.84893 -326.2064 0 217100 -326.21113 -326.21113 1.4394145 -73.066195 -99.784442 177.16888 -326.21113 0 217200 -326.21162 -326.21162 17.547218 -10.161301 11.132862 51.670092 -326.21162 0 217300 -326.21168 -326.21168 -1.190415 -0.63244854 -3.7816743 0.8428778 -326.21168 0 217400 -326.21169 -326.21169 -0.35567448 -0.34036527 -0.43630208 -0.29035609 -326.21169 0 217500 -326.21169 -326.21169 -0.32874788 -0.32144564 -0.66034269 -0.0044553258 -326.21169 0 217600 -326.21169 -326.21169 -0.074062482 -0.049495987 -0.06467224 -0.10801922 -326.21169 0 217700 -326.21169 -326.21169 -1.3133549e-05 -3.0317263e-05 2.6255468e-05 -3.5338853e-05 -326.21169 0 217800 -326.21169 -326.21169 -9.4079283e-07 -1.7049798e-05 7.6181904e-07 1.34656e-05 -326.21169 0 217899 -326.21169 -326.21169 2.8319818e-08 5.9094593e-08 3.2590018e-09 2.2605859e-08 -326.21169 0 Loop time of 1.26548 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.20639728 -326.211685742 -326.211685742 Force two-norm initial, final = 1.26846 8.21152e-11 Force max component initial, final = 1.12627 7.37647e-11 Final line search alpha, max atom move = 1 7.37647e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99056 | 0.99056 | 0.99056 | 0.0 | 78.28 Neigh | 0.11921 | 0.11921 | 0.11921 | 0.0 | 9.42 Comm | 0.045445 | 0.045445 | 0.045445 | 0.0 | 3.59 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.02 Modify | 0.0015876 | 0.0015876 | 0.0015876 | 0.0 | 0.13 Other | | 0.1084 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 172 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217899 -326.35302 -326.35302 -211.61041 332.73214 39.871082 -1007.4345 -326.35302 0 217900 -326.35344 -326.35344 139.66755 192.48341 102.8155 123.70372 -326.35344 0 218000 -326.35965 -326.35965 8.4786442 16.388391 10.483196 -1.4356537 -326.35965 0 218100 -326.3597 -326.3597 -0.59995836 -0.4850992 -0.76558023 -0.54919565 -326.3597 0 218200 -326.3597 -326.3597 0.032013504 0.29654305 -0.19842393 -0.0020786126 -326.3597 0 218300 -326.3597 -326.3597 -0.0021260515 0.014776573 -0.02162041 0.00046568303 -326.3597 0 218400 -326.3597 -326.3597 -1.3179734e-05 2.3793822e-05 0.00012841155 -0.00019174457 -326.3597 0 218500 -326.3597 -326.3597 -1.0014116e-07 1.0190726e-06 -2.1089275e-06 7.8943139e-07 -326.3597 0 218579 -326.3597 -326.3597 5.5837862e-09 7.0990118e-09 5.0316349e-09 4.6207119e-09 -326.3597 0 Loop time of 0.998723 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 = -326.353017558 -326.359703445 -326.359703445 Force two-norm initial, final = 1.37278 1.63402e-11 Force max component initial, final = 1.25779 8.85857e-12 Final line search alpha, max atom move = 1 8.85857e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81278 | 0.81278 | 0.81278 | 0.0 | 81.38 Neigh | 0.060882 | 0.060882 | 0.060882 | 0.0 | 6.10 Comm | 0.03452 | 0.03452 | 0.03452 | 0.0 | 3.46 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.001298 | 0.001298 | 0.001298 | 0.0 | 0.13 Other | | 0.08906 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 218579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218579 -326.50877 -326.50877 -255.65882 279.61931 58.235428 -1104.8312 -326.50877 0 218600 -326.51574 -326.51574 -20.617643 -15.527365 -4.6245563 -41.701009 -326.51574 0 218700 -326.51664 -326.51664 5.099198 3.9154081 -0.45173936 11.833925 -326.51664 0 218800 -326.51665 -326.51665 -2.1250947 -0.44690076 -6.826356 0.89797259 -326.51665 0 218900 -326.51665 -326.51665 0.34845676 0.69892029 -0.20265402 0.549104 -326.51665 0 218955 -326.51665 -326.51665 0.063369797 0.13492825 0.054206196 0.00097493915 -326.51665 0 Loop time of 0.588916 on 1 procs for 376 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.508766084 -326.516647486 -326.516647486 Force two-norm initial, final = 1.47461 0.00019029 Force max component initial, final = 1.37898 0.000168316 Final line search alpha, max atom move = 1 0.000168316 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45053 | 0.45053 | 0.45053 | 0.0 | 76.50 Neigh | 0.066211 | 0.066211 | 0.066211 | 0.0 | 11.24 Comm | 0.021843 | 0.021843 | 0.021843 | 0.0 | 3.71 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.13 Other | | 0.04948 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218955 -326.66802 -326.66802 -273.27807 240.18122 89.652851 -1149.6683 -326.66802 0 219000 -326.67599 -326.67599 -16.508052 -6.3042488 -23.557443 -19.662464 -326.67599 0 219100 -326.67644 -326.67644 -17.315275 -10.758866 -15.196278 -25.990681 -326.67644 0 219200 -326.67645 -326.67645 -0.45832541 -0.22152898 -1.2213144 0.067867119 -326.67645 0 219300 -326.67645 -326.67645 -1.1846339 0.71007811 -1.1116284 -3.1523512 -326.67645 0 219400 -326.67645 -326.67645 0.11025082 0.37920054 -0.3364555 0.28800743 -326.67645 0 219500 -326.67645 -326.67645 0.072776444 0.082373752 0.040755131 0.095200449 -326.67645 0 219600 -326.67645 -326.67645 0.048083655 0.019907718 0.056929087 0.067414161 -326.67645 0 219700 -326.67645 -326.67645 -0.0047429965 -0.002794842 -0.0068912661 -0.0045428815 -326.67645 0 219800 -326.67645 -326.67645 3.278919e-06 6.0604874e-06 4.2207624e-06 -4.4449278e-07 -326.67645 0 219832 -326.67645 -326.67645 1.1444499e-07 -2.666739e-07 1.8315189e-07 4.2685697e-07 -326.67645 0 Loop time of 1.29536 on 1 procs for 877 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 = -326.668015848 -326.676451152 -326.676451152 Force two-norm initial, final = 1.5204 6.70194e-10 Force max component initial, final = 1.43446 5.32692e-10 Final line search alpha, max atom move = 1 5.32692e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0459 | 1.0459 | 1.0459 | 0.0 | 80.74 Neigh | 0.087978 | 0.087978 | 0.087978 | 0.0 | 6.79 Comm | 0.045051 | 0.045051 | 0.045051 | 0.0 | 3.48 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.02 Modify | 0.0017202 | 0.0017202 | 0.0017202 | 0.0 | 0.13 Other | | 0.1145 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 128 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219832 -326.82433 -326.82433 -282.24893 138.56167 121.55774 -1106.8662 -326.82433 0 219900 -326.83199 -326.83199 27.511361 -6.8931365 50.406926 39.020293 -326.83199 0 220000 -326.83231 -326.83231 1.6097918 -6.9984107 11.587464 0.2403223 -326.83231 0 220100 -326.83231 -326.83231 0.34282442 0.18186004 0.5144884 0.33212482 -326.83231 0 220200 -326.83231 -326.83231 0.30155336 0.012408607 0.54066115 0.35159034 -326.83231 0 220300 -326.83231 -326.83231 -0.0058509947 -0.0028798983 0.0047754177 -0.019448503 -326.83231 0 220400 -326.83231 -326.83231 2.9646726e-05 0.0028971699 -0.0056294831 0.0028212534 -326.83231 0 220500 -326.83231 -326.83231 2.3945739e-05 -1.1681589e-05 2.1852193e-05 6.1666612e-05 -326.83231 0 220600 -326.83231 -326.83231 1.4364523e-07 -8.7663116e-07 -4.943315e-07 1.8018984e-06 -326.83231 0 220641 -326.83231 -326.83231 6.1788199e-08 1.6962008e-09 1.1255906e-07 7.1109341e-08 -326.83231 0 Loop time of 1.21951 on 1 procs for 809 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.824333603 -326.832312783 -326.832312783 Force two-norm initial, final = 1.44984 1.66746e-10 Force max component initial, final = 1.38058 1.40345e-10 Final line search alpha, max atom move = 1 1.40345e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96485 | 0.96485 | 0.96485 | 0.0 | 79.12 Neigh | 0.10422 | 0.10422 | 0.10422 | 0.0 | 8.55 Comm | 0.043483 | 0.043483 | 0.043483 | 0.0 | 3.57 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.0015569 | 0.0015569 | 0.0015569 | 0.0 | 0.13 Other | | 0.1052 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 152 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220641 -326.96866 -326.96866 -278.80557 16.937789 150.91559 -1004.2701 -326.96866 0 220700 -326.97513 -326.97513 6.8793238 16.564138 5.8223025 -1.7484688 -326.97513 0 220800 -326.97529 -326.97529 -4.3211022 1.0748937 -5.6302126 -8.4079878 -326.97529 0 220900 -326.9753 -326.9753 0.16061433 -5.2744308 5.7146192 0.041654614 -326.9753 0 221000 -326.9753 -326.9753 -0.018795094 0.016875366 0.0035293611 -0.076790008 -326.9753 0 221100 -326.9753 -326.9753 0.002831661 0.0039796301 0.0013169614 0.0031983914 -326.9753 0 221164 -326.9753 -326.9753 0.0015283425 0.0037927673 -0.00067692205 0.0014691822 -326.9753 0 Loop time of 0.835165 on 1 procs for 523 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.968656027 -326.975296357 -326.975296357 Force two-norm initial, final = 1.3126 5.16514e-06 Force max component initial, final = 1.25219 4.72708e-06 Final line search alpha, max atom move = 1 4.72708e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62442 | 0.62442 | 0.62442 | 0.0 | 74.77 Neigh | 0.10962 | 0.10962 | 0.10962 | 0.0 | 13.13 Comm | 0.031827 | 0.031827 | 0.031827 | 0.0 | 3.81 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.12 Other | | 0.06816 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 160 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221164 -327.08924 -327.08924 -257.52506 -127.17819 191.30558 -836.70258 -327.08924 0 221200 -327.09342 -327.09342 3.0386085 3.2372431 79.42724 -73.548658 -327.09342 0 221300 -327.09389 -327.09389 -3.512027 -2.9338497 -3.2186596 -4.3835718 -327.09389 0 221400 -327.0939 -327.0939 -0.76020291 0.046510057 0.76849809 -3.0956169 -327.0939 0 221500 -327.09391 -327.09391 1.5104027 2.0940711 2.1038116 0.33332533 -327.09391 0 221600 -327.09391 -327.09391 -0.13414794 0.11997844 -0.26621689 -0.25620537 -327.09391 0 221700 -327.09391 -327.09391 -0.026312489 -0.0015958897 -0.04797525 -0.029366327 -327.09391 0 221800 -327.09391 -327.09391 -0.0011866945 -0.00083974608 -0.0029402652 0.00021992783 -327.09391 0 221882 -327.09391 -327.09391 -1.1641789e-06 -4.4499413e-06 -1.0565955e-06 2.0140001e-06 -327.09391 0 Loop time of 1.09473 on 1 procs for 718 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.089240472 -327.09390764 -327.09390764 Force two-norm initial, final = 1.11929 3.93745e-07 Force max component initial, final = 1.04292 8.77866e-08 Final line search alpha, max atom move = 1 8.77866e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86204 | 0.86204 | 0.86204 | 0.0 | 78.74 Neigh | 0.0943 | 0.0943 | 0.0943 | 0.0 | 8.61 Comm | 0.039292 | 0.039292 | 0.039292 | 0.0 | 3.59 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.0014369 | 0.0014369 | 0.0014369 | 0.0 | 0.13 Other | | 0.09741 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 136 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221882 -327.17625 -327.17625 -154.08731 -129.50961 220.4996 -553.25192 -327.17625 0 221900 -327.17813 -327.17813 -10.28168 11.883963 -16.460563 -26.268439 -327.17813 0 222000 -327.17843 -327.17843 -0.65765851 -1.8015477 -0.93923543 0.7678076 -327.17843 0 222100 -327.17844 -327.17844 0.21735506 0.78743873 0.66986138 -0.80523493 -327.17844 0 222200 -327.17844 -327.17844 -0.010673036 0.0030265553 -0.014493994 -0.020551671 -327.17844 0 222299 -327.17844 -327.17844 0.010050094 0.023042107 -0.008064846 0.015173021 -327.17844 0 Loop time of 0.626505 on 1 procs for 417 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.176253225 -327.178440993 -327.178440993 Force two-norm initial, final = 0.785717 3.59341e-05 Force max component initial, final = 0.689417 2.87097e-05 Final line search alpha, max atom move = 1 2.87097e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50618 | 0.50618 | 0.50618 | 0.0 | 80.79 Neigh | 0.042648 | 0.042648 | 0.042648 | 0.0 | 6.81 Comm | 0.022383 | 0.022383 | 0.022383 | 0.0 | 3.57 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.13 Other | | 0.05437 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 62 Dangerous builds = 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 : 222299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222299 -327.22243 -327.22243 -90.937769 -242.05928 260.22448 -290.9785 -327.22243 0 222300 -327.22252 -327.22252 82.345412 28.341845 114.61317 104.08122 -327.22252 0 222400 -327.22312 -327.22312 2.2002194 1.9730864 3.5699337 1.0576382 -327.22312 0 222500 -327.22312 -327.22312 0.87380773 0.53579639 1.6873037 0.39832312 -327.22312 0 222600 -327.22312 -327.22312 -0.30168527 -1.2224961 1.5519736 -1.2345333 -327.22312 0 222700 -327.22312 -327.22312 0.0035632995 0.0068602854 0.02604609 -0.022216477 -327.22312 0 222800 -327.22312 -327.22312 6.0333975e-06 3.7603457e-05 8.78863e-05 -0.00010738957 -327.22312 0 222900 -327.22312 -327.22312 -1.5721993e-05 -1.4725964e-05 -8.862137e-06 -2.3577877e-05 -327.22312 0 223000 -327.22312 -327.22312 -5.2586737e-08 -8.5818262e-08 -7.3229816e-08 1.2878659e-09 -327.22312 0 223100 -327.22312 -327.22312 -7.4133745e-09 -1.4692907e-08 -6.1195925e-10 -6.9352578e-09 -327.22312 0 223150 -327.22312 -327.22312 3.3841684e-09 2.6630977e-09 -3.4527825e-09 1.094219e-08 -327.22312 0 Loop time of 1.20558 on 1 procs for 851 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.222433047 -327.223121145 -327.223121145 Force two-norm initial, final = 0.582685 1.47348e-11 Force max component initial, final = 0.362534 1.36336e-11 Final line search alpha, max atom move = 1 1.36336e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0167 | 1.0167 | 1.0167 | 0.0 | 84.34 Neigh | 0.037592 | 0.037592 | 0.037592 | 0.0 | 3.12 Comm | 0.039514 | 0.039514 | 0.039514 | 0.0 | 3.28 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.02 Modify | 0.001621 | 0.001621 | 0.001621 | 0.0 | 0.13 Other | | 0.1099 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 54 Dangerous builds = 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 : 223150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223150 -327.22825 -327.22825 23.254836 -242.44908 323.96558 -11.751986 -327.22825 0 223200 -327.22836 -327.22836 1.9004876 -0.61601234 3.3543843 2.9630908 -327.22836 0 223300 -327.22836 -327.22836 0.81418764 1.6089849 1.4626912 -0.62911314 -327.22836 0 223400 -327.22836 -327.22836 -0.096643021 -0.15891052 -0.21047138 0.079452836 -327.22836 0 223500 -327.22836 -327.22836 -0.024905008 -0.0806086 -0.071882822 0.077776397 -327.22836 0 223600 -327.22836 -327.22836 0.00045955032 -0.00085942026 0.0017940358 0.00044403539 -327.22836 0 223700 -327.22836 -327.22836 4.9755036e-09 -2.5413399e-08 9.5756639e-10 3.9382343e-08 -327.22836 0 223710 -327.22836 -327.22836 1.4089064e-08 8.0760775e-08 -3.8858419e-08 3.6483685e-10 -327.22836 0 Loop time of 0.775554 on 1 procs for 560 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 = -327.228247616 -327.228359123 -327.228359123 Force two-norm initial, final = 0.504996 2.13323e-10 Force max component initial, final = 0.403595 1.00633e-10 Final line search alpha, max atom move = 1 1.00633e-10 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66809 | 0.66809 | 0.66809 | 0.0 | 86.14 Neigh | 0.0097318 | 0.0097318 | 0.0097318 | 0.0 | 1.25 Comm | 0.02461 | 0.02461 | 0.02461 | 0.0 | 3.17 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.13 Other | | 0.0719 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 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 : 223710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223710 -327.19884 -327.19884 46.035955 -408.18324 340.60357 205.68753 -327.19884 0 223800 -327.19929 -327.19929 -1.6226433 -5.6688695 4.97801 -4.1770704 -327.19929 0 223900 -327.19929 -327.19929 0.17002511 -0.035810444 -0.11379786 0.65968363 -327.19929 0 224000 -327.19929 -327.19929 0.06355302 -0.22351607 -0.0089272803 0.42310242 -327.19929 0 224100 -327.19929 -327.19929 0.054937917 0.47130582 -0.098351791 -0.20814028 -327.19929 0 224200 -327.19929 -327.19929 -0.0038299623 -0.015341997 0.024021397 -0.020169287 -327.19929 0 224300 -327.19929 -327.19929 -0.003960436 -0.0020211068 0.0012095622 -0.011069764 -327.19929 0 224400 -327.19929 -327.19929 -3.0928604e-05 -1.7603001e-05 -7.4564643e-05 -6.1816789e-07 -327.19929 0 224412 -327.19929 -327.19929 -0.0001193223 -3.1952237e-05 -0.00036984483 4.3830166e-05 -327.19929 0 Loop time of 0.990579 on 1 procs for 702 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.198839442 -327.199289286 -327.199289286 Force two-norm initial, final = 0.714505 5.84412e-07 Force max component initial, final = 0.508524 4.60665e-07 Final line search alpha, max atom move = 1 4.60665e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83872 | 0.83872 | 0.83872 | 0.0 | 84.67 Neigh | 0.027941 | 0.027941 | 0.027941 | 0.0 | 2.82 Comm | 0.032044 | 0.032044 | 0.032044 | 0.0 | 3.23 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.0013366 | 0.0013366 | 0.0013366 | 0.0 | 0.13 Other | | 0.09034 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 40 Dangerous builds = 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 : 224412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224412 -327.13712 -327.13712 103.05581 3.4871613 -101.67935 407.35962 -327.13712 0 224500 -327.13824 -327.13824 -1.3999786 -0.31653473 -4.0866119 0.20321085 -327.13824 0 224600 -327.13824 -327.13824 -0.067124668 -0.0075175209 1.362903 -1.5567595 -327.13824 0 224700 -327.13824 -327.13824 -0.050550917 -0.07829748 0.037529665 -0.11088494 -327.13824 0 224755 -327.13824 -327.13824 0.0062548247 0.016599682 -0.0027951353 0.0049599269 -327.13824 0 Loop time of 0.511439 on 1 procs for 343 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.13711554 -327.138240528 -327.138240528 Force two-norm initial, final = 0.543827 2.22107e-05 Force max component initial, final = 0.507522 2.06836e-05 Final line search alpha, max atom move = 1 2.06836e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41081 | 0.41081 | 0.41081 | 0.0 | 80.33 Neigh | 0.037685 | 0.037685 | 0.037685 | 0.0 | 7.37 Comm | 0.017805 | 0.017805 | 0.017805 | 0.0 | 3.48 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.13 Other | | 0.04439 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224755 -327.07086 -327.07086 109.06948 -434.21585 304.66342 456.76088 -327.07086 0 224800 -327.07231 -327.07231 2.0433534 23.945802 6.5343165 -24.350058 -327.07231 0 224900 -327.07239 -327.07239 -1.3173714 -1.2774398 -1.4216173 -1.2530569 -327.07239 0 225000 -327.07239 -327.07239 -1.3389495 -0.69392718 -1.7708192 -1.5521021 -327.07239 0 225097 -327.07239 -327.07239 -0.0019291411 -0.0033648296 0.0020198645 -0.0044424583 -327.07239 0 Loop time of 0.521651 on 1 procs for 342 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.07086202 -327.072386464 -327.072386464 Force two-norm initial, final = 0.88805 9.8393e-06 Force max component initial, final = 0.569131 5.53482e-06 Final line search alpha, max atom move = 1 5.53482e-06 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41153 | 0.41153 | 0.41153 | 0.0 | 78.89 Neigh | 0.046178 | 0.046178 | 0.046178 | 0.0 | 8.85 Comm | 0.018453 | 0.018453 | 0.018453 | 0.0 | 3.54 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.13 Other | | 0.04473 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 66 Dangerous builds = 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 : 225097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225097 -326.99096 -326.99096 133.81901 -437.36365 289.41667 549.40401 -326.99096 0 225100 -326.9913 -326.9913 -52.501649 -63.222683 -347.69661 253.41434 -326.9913 0 225200 -326.99303 -326.99303 1.668675 2.8331555 0.19446166 1.978408 -326.99303 0 225300 -326.99304 -326.99304 1.1397826 2.2777656 0.54744931 0.59413276 -326.99304 0 225400 -326.99304 -326.99304 0.032998153 -0.15389426 0.32624531 -0.073356594 -326.99304 0 225500 -326.99304 -326.99304 0.10479802 0.16711564 0.026529185 0.12074923 -326.99304 0 225600 -326.99304 -326.99304 -0.014040708 -0.043837228 0.11324667 -0.11153157 -326.99304 0 225700 -326.99304 -326.99304 -0.0085740239 -0.0048448225 -0.012789622 -0.0080876271 -326.99304 0 225800 -326.99304 -326.99304 -0.00036642733 -0.00016567131 6.0982981e-05 -0.00099459367 -326.99304 0 225900 -326.99304 -326.99304 -9.9733151e-07 -1.4137722e-06 -6.3019387e-07 -9.4802846e-07 -326.99304 0 225906 -326.99304 -326.99304 -8.0793884e-07 3.4312328e-06 6.7522326e-07 -6.5302726e-06 -326.99304 0 Loop time of 1.16206 on 1 procs for 809 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 = -326.990955142 -326.993037253 -326.993037253 Force two-norm initial, final = 0.967198 9.27295e-09 Force max component initial, final = 0.684643 8.13686e-09 Final line search alpha, max atom move = 1 8.13686e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97496 | 0.97496 | 0.97496 | 0.0 | 83.90 Neigh | 0.041798 | 0.041798 | 0.041798 | 0.0 | 3.60 Comm | 0.038217 | 0.038217 | 0.038217 | 0.0 | 3.29 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.02 Modify | 0.0015783 | 0.0015783 | 0.0015783 | 0.0 | 0.14 Other | | 0.1052 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225906 -326.90786 -326.90786 158.69443 -390.41838 284.72383 581.77785 -326.90786 0 226000 -326.91007 -326.91007 6.6413814 -6.0730414 24.952162 1.0450231 -326.91007 0 226100 -326.91011 -326.91011 -3.6070138 -1.9927579 -2.6514136 -6.1768698 -326.91011 0 226200 -326.91011 -326.91011 -0.34268507 -1.2726883 -0.59598009 0.84061315 -326.91011 0 226300 -326.91011 -326.91011 0.37529845 0.45198815 -0.23538931 0.9092965 -326.91011 0 226400 -326.91011 -326.91011 0.044334077 0.013031258 0.059842111 0.06012886 -326.91011 0 226500 -326.91011 -326.91011 0.00013702215 0.00022713819 0.00035489491 -0.00017096665 -326.91011 0 226507 -326.91011 -326.91011 -0.00018949491 -0.00039476034 -0.00012429027 -4.9434131e-05 -326.91011 0 Loop time of 0.89622 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.907857712 -326.910108007 -326.910108007 Force two-norm initial, final = 0.965489 7.83695e-07 Force max component initial, final = 0.72509 4.92219e-07 Final line search alpha, max atom move = 1 4.92219e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7237 | 0.7237 | 0.7237 | 0.0 | 80.75 Neigh | 0.062204 | 0.062204 | 0.062204 | 0.0 | 6.94 Comm | 0.030915 | 0.030915 | 0.030915 | 0.0 | 3.45 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 0.13 Other | | 0.07808 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 89 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226507 -326.83064 -326.83064 218.05005 -302.79842 346.56305 610.38552 -326.83064 0 226600 -326.83288 -326.83288 3.8788538 -3.7568635 11.369009 4.024416 -326.83288 0 226700 -326.83289 -326.83289 -1.0175107 -1.1759214 -1.1910842 -0.68552657 -326.83289 0 226800 -326.83289 -326.83289 0.014798316 0.062008425 0.062603717 -0.080217193 -326.83289 0 226900 -326.83289 -326.83289 0.097640772 -0.036963523 0.31050689 0.019378951 -326.83289 0 227000 -326.83289 -326.83289 -0.0078819806 -0.0056398504 -0.016356693 -0.001649398 -326.83289 0 227057 -326.83289 -326.83289 7.3360343e-06 -0.00058142978 0.00026728736 0.00033615052 -326.83289 0 Loop time of 0.802007 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 = -326.830643119 -326.832894827 -326.832894827 Force two-norm initial, final = 0.974709 1.05072e-06 Force max component initial, final = 0.760874 7.25105e-07 Final line search alpha, max atom move = 1 7.25105e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66282 | 0.66282 | 0.66282 | 0.0 | 82.64 Neigh | 0.039399 | 0.039399 | 0.039399 | 0.0 | 4.91 Comm | 0.026983 | 0.026983 | 0.026983 | 0.0 | 3.36 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.13 Other | | 0.07158 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227057 -326.76576 -326.76576 147.41209 -264.87706 196.19236 510.92097 -326.76576 0 227100 -326.76724 -326.76724 10.024595 -11.532168 46.386431 -4.7804775 -326.76724 0 227200 -326.76731 -326.76731 -2.1012432 -0.42647402 -1.8829424 -3.9943133 -326.76731 0 227300 -326.76732 -326.76732 -0.82906848 -1.1875385 -2.009914 0.71024714 -326.76732 0 227400 -326.76732 -326.76732 -0.11726625 -0.07788564 -0.090498865 -0.18341424 -326.76732 0 227500 -326.76732 -326.76732 -0.0040803235 0.0056118881 -0.019487582 0.0016347239 -326.76732 0 227599 -326.76732 -326.76732 0.0022438155 0.0019797485 0.0020954315 0.0026562667 -326.76732 0 Loop time of 0.801013 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.765764758 -326.76731694 -326.76731694 Force two-norm initial, final = 0.77681 7.04992e-06 Force max component initial, final = 0.637034 3.31173e-06 Final line search alpha, max atom move = 1 3.31173e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65391 | 0.65391 | 0.65391 | 0.0 | 81.64 Neigh | 0.047011 | 0.047011 | 0.047011 | 0.0 | 5.87 Comm | 0.027433 | 0.027433 | 0.027433 | 0.0 | 3.42 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.13 Other | | 0.0715 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 66 Dangerous builds = 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 : 227599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227599 -326.71637 -326.71637 70.056305 -244.88631 110.36112 344.69411 -326.71637 0 227600 -326.71645 -326.71645 -61.128645 -79.297586 -14.957878 -89.130471 -326.71645 0 227700 -326.71714 -326.71714 -10.825926 -16.255038 -9.6675515 -6.5551894 -326.71714 0 227800 -326.71715 -326.71715 -0.12779711 -0.2712326 -0.16479154 0.052632827 -326.71715 0 227900 -326.71715 -326.71715 -0.012818256 0.20796026 -0.041988023 -0.204427 -326.71715 0 228000 -326.71715 -326.71715 -0.00098865451 -0.0010639797 -0.0011339044 -0.00076807942 -326.71715 0 228039 -326.71715 -326.71715 4.8094341e-06 -0.00072946639 0.00089732234 -0.00015342765 -326.71715 0 Loop time of 0.650626 on 1 procs for 440 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.716372981 -326.717147392 -326.717147392 Force two-norm initial, final = 0.558631 2.33864e-06 Force max component initial, final = 0.429846 1.11901e-06 Final line search alpha, max atom move = 1 1.11901e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52873 | 0.52873 | 0.52873 | 0.0 | 81.26 Neigh | 0.041698 | 0.041698 | 0.041698 | 0.0 | 6.41 Comm | 0.022201 | 0.022201 | 0.022201 | 0.0 | 3.41 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.13 Other | | 0.05701 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 228039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228039 -326.68524 -326.68524 71.959885 -156.64378 107.93017 264.59326 -326.68524 0 228100 -326.6856 -326.6856 12.093992 4.665293 10.608164 21.00852 -326.6856 0 228200 -326.68562 -326.68562 2.1048498 2.120963 2.0195248 2.1740617 -326.68562 0 228300 -326.68562 -326.68562 -0.31702367 -0.8903147 -0.43778273 0.37702641 -326.68562 0 228400 -326.68562 -326.68562 -0.0023018785 0.088933816 -0.040545759 -0.055293692 -326.68562 0 228500 -326.68562 -326.68562 -0.15036092 -0.066913244 -0.22223235 -0.16193718 -326.68562 0 228580 -326.68562 -326.68562 -0.00047159314 -0.00017384976 -1.3995432e-05 -0.0012269342 -326.68562 0 Loop time of 0.79771 on 1 procs for 541 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 = -326.685239256 -326.685617401 -326.685617401 Force two-norm initial, final = 0.414305 4.92253e-06 Force max component initial, final = 0.329985 1.53011e-06 Final line search alpha, max atom move = 1 1.53011e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64881 | 0.64881 | 0.64881 | 0.0 | 81.33 Neigh | 0.050455 | 0.050455 | 0.050455 | 0.0 | 6.32 Comm | 0.027183 | 0.027183 | 0.027183 | 0.0 | 3.41 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.13 Other | | 0.07012 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228580 -326.67372 -326.67372 55.217508 -39.452195 74.839238 130.26548 -326.67372 0 228600 -326.6738 -326.6738 -3.5900284 -4.6834898 -2.4543163 -3.632279 -326.6738 0 228700 -326.67382 -326.67382 0.32918709 -2.4129853 -0.57698568 3.9775323 -326.67382 0 228800 -326.67382 -326.67382 -0.30345837 0.54651925 0.43647355 -1.8933679 -326.67382 0 228900 -326.67383 -326.67383 -0.31753796 -1.485411 0.14144712 0.39135005 -326.67383 0 229000 -326.67383 -326.67383 -0.022872716 0.031231818 -0.047004832 -0.052845135 -326.67383 0 229100 -326.67383 -326.67383 -0.00079671513 -0.0090464 0.00032440919 0.0063318454 -326.67383 0 229147 -326.67383 -326.67383 0.010051962 0.01198584 0.0081184857 0.010051559 -326.67383 0 Loop time of 0.809316 on 1 procs for 567 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.673721187 -326.67382613 -326.67382613 Force two-norm initial, final = 0.197372 2.70643e-05 Force max component initial, final = 0.162473 1.49506e-05 Final line search alpha, max atom move = 1 1.49506e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68031 | 0.68031 | 0.68031 | 0.0 | 84.06 Neigh | 0.028052 | 0.028052 | 0.028052 | 0.0 | 3.47 Comm | 0.026432 | 0.026432 | 0.026432 | 0.0 | 3.27 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.13 Other | | 0.0733 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229147 -326.68169 -326.68169 -11.81697 45.324836 -19.717643 -61.058102 -326.68169 0 229200 -326.68173 -326.68173 0.3645893 0.94403699 -3.362217 3.5119479 -326.68173 0 229300 -326.68173 -326.68173 -0.027230982 -0.037459805 0.1978622 -0.24209534 -326.68173 0 229400 -326.68173 -326.68173 -0.034832248 -0.12077553 -0.22720614 0.24348493 -326.68173 0 229500 -326.68173 -326.68173 -0.017193538 -0.03454556 0.021369194 -0.038404249 -326.68173 0 229600 -326.68173 -326.68173 6.4134357e-06 0.00012524029 -0.00014497697 3.8976985e-05 -326.68173 0 229700 -326.68173 -326.68173 -2.7365173e-07 2.9999812e-07 -9.1472741e-07 -2.0622589e-07 -326.68173 0 229760 -326.68173 -326.68173 -1.1703606e-08 -3.858998e-08 -2.5541375e-08 2.9020537e-08 -326.68173 0 Loop time of 0.849585 on 1 procs for 613 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 = -326.681692365 -326.681728697 -326.681728697 Force two-norm initial, final = 0.101629 1.17081e-10 Force max component initial, final = 0.0761587 4.8132e-11 Final line search alpha, max atom move = 1 4.8132e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73259 | 0.73259 | 0.73259 | 0.0 | 86.23 Neigh | 0.0097773 | 0.0097773 | 0.0097773 | 0.0 | 1.15 Comm | 0.026782 | 0.026782 | 0.026782 | 0.0 | 3.15 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 0.14 Other | | 0.0791 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229760 -326.70973 -326.70973 -29.353562 177.54039 -70.601934 -194.99914 -326.70973 0 229800 -326.70998 -326.70998 -0.309427 -1.2186633 -8.5411743 8.8315567 -326.70998 0 229900 -326.70999 -326.70999 0.38604604 1.2894816 0.73143455 -0.86277804 -326.70999 0 230000 -326.70999 -326.70999 0.019542588 0.31761552 -0.14958609 -0.10940166 -326.70999 0 230100 -326.70999 -326.70999 -0.050873598 0.033274888 0.081572472 -0.26746815 -326.70999 0 230200 -326.70999 -326.70999 -7.4528611e-05 -0.00027954187 -0.00020604103 0.00026199707 -326.70999 0 230300 -326.70999 -326.70999 -3.237017e-08 -2.9964421e-08 -1.5257439e-07 8.54283e-08 -326.70999 0 230333 -326.70999 -326.70999 2.0718227e-08 7.2556166e-09 -5.091867e-08 1.0581773e-07 -326.70999 0 Loop time of 0.821107 on 1 procs for 573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.709725281 -326.709992121 -326.709992121 Force two-norm initial, final = 0.347784 1.69495e-10 Force max component initial, final = 0.243222 1.31993e-10 Final line search alpha, max atom move = 1 1.31993e-10 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68872 | 0.68872 | 0.68872 | 0.0 | 83.88 Neigh | 0.029401 | 0.029401 | 0.029401 | 0.0 | 3.58 Comm | 0.027061 | 0.027061 | 0.027061 | 0.0 | 3.30 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 0.14 Other | | 0.07462 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 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 : 230333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230333 -326.75755 -326.75755 -63.388506 254.90271 -120.0394 -325.02883 -326.75755 0 230400 -326.75825 -326.75825 -2.3852455 -3.4515332 -3.4930725 -0.21113085 -326.75825 0 230500 -326.75827 -326.75827 -0.89675444 -1.9681385 -0.048254309 -0.67387055 -326.75827 0 230600 -326.75827 -326.75827 -0.74470972 -1.635247 0.38160494 -0.98048714 -326.75827 0 230700 -326.75827 -326.75827 1.2854352 1.2006571 2.5599729 0.095675547 -326.75827 0 230800 -326.75827 -326.75827 0.00046844138 0.0023159422 -0.0013373104 0.00042669238 -326.75827 0 230900 -326.75827 -326.75827 1.6466575e-05 0.000201988 -6.8537003e-05 -8.4051275e-05 -326.75827 0 230984 -326.75827 -326.75827 7.6644636e-06 -3.1156514e-05 -0.00012321023 0.00017736013 -326.75827 0 Loop time of 0.944672 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.757547485 -326.758269626 -326.758269626 Force two-norm initial, final = 0.548845 2.73404e-07 Force max component initial, final = 0.405392 2.21228e-07 Final line search alpha, max atom move = 1 2.21228e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78092 | 0.78092 | 0.78092 | 0.0 | 82.67 Neigh | 0.045253 | 0.045253 | 0.045253 | 0.0 | 4.79 Comm | 0.031709 | 0.031709 | 0.031709 | 0.0 | 3.36 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.0012765 | 0.0012765 | 0.0012765 | 0.0 | 0.14 Other | | 0.08534 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230984 -326.82093 -326.82093 -105.57482 280.50225 -160.92069 -436.30603 -326.82093 0 231000 -326.82202 -326.82202 -16.110141 -4.7933975 -23.600346 -19.93668 -326.82202 0 231100 -326.82221 -326.82221 -2.5751859 -7.8330983 -1.928565 2.0361057 -326.82221 0 231200 -326.82221 -326.82221 -0.36589644 -0.38440479 -0.23740587 -0.47587866 -326.82221 0 231300 -326.82221 -326.82221 -0.44384662 -1.0317 -0.060977279 -0.23886258 -326.82221 0 231400 -326.82221 -326.82221 -0.065863417 -0.072327356 -0.11590558 -0.0093573104 -326.82221 0 231462 -326.82221 -326.82221 -0.0054589224 -0.011726749 0.0067575106 -0.011407528 -326.82221 0 Loop time of 0.701133 on 1 procs for 478 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 = -326.820926291 -326.822214896 -326.822214896 Force two-norm initial, final = 0.694733 2.83722e-05 Force max component initial, final = 0.54414 1.46207e-05 Final line search alpha, max atom move = 1 1.46207e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57375 | 0.57375 | 0.57375 | 0.0 | 81.83 Neigh | 0.040584 | 0.040584 | 0.040584 | 0.0 | 5.79 Comm | 0.023849 | 0.023849 | 0.023849 | 0.0 | 3.40 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.13 Other | | 0.06189 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 231462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231462 -326.89469 -326.89469 -137.80478 339.27508 -240.26694 -512.42247 -326.89469 0 231500 -326.89646 -326.89646 -3.8988097 -5.8813269 1.7040415 -7.5191436 -326.89646 0 231600 -326.89659 -326.89659 2.7144045 4.7827701 3.1465416 0.21390172 -326.89659 0 231700 -326.89659 -326.89659 0.44300228 0.5673221 0.37829801 0.38338674 -326.89659 0 231800 -326.89659 -326.89659 -0.153864 -0.21008375 -0.15760779 -0.093900446 -326.89659 0 231900 -326.89659 -326.89659 -0.053589651 -0.062150395 0.0084736994 -0.10709226 -326.89659 0 231949 -326.89659 -326.89659 -0.042110262 -0.031156019 -0.054267485 -0.040907281 -326.89659 0 Loop time of 0.71436 on 1 procs for 487 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.894694265 -326.896587001 -326.896587001 Force two-norm initial, final = 0.842978 9.54945e-05 Force max component initial, final = 0.638989 6.7671e-05 Final line search alpha, max atom move = 1 6.7671e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58564 | 0.58564 | 0.58564 | 0.0 | 81.98 Neigh | 0.040539 | 0.040539 | 0.040539 | 0.0 | 5.67 Comm | 0.024095 | 0.024095 | 0.024095 | 0.0 | 3.37 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.13 Other | | 0.06298 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 231949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231949 -326.97437 -326.97437 -145.82683 369.26108 -263.40826 -543.3333 -326.97437 0 232000 -326.9764 -326.9764 1.3061343 31.303506 -35.871263 8.4861598 -326.9764 0 232100 -326.97647 -326.97647 -0.49775641 0.24196783 -0.96307564 -0.77216143 -326.97647 0 232200 -326.97648 -326.97648 -0.20780304 0.16671726 -0.095213957 -0.69491242 -326.97648 0 232300 -326.97648 -326.97648 -0.14144557 -0.024029666 -0.26800413 -0.13230291 -326.97648 0 232400 -326.97648 -326.97648 -0.0038316247 -0.023444815 0.0078961835 0.0040537577 -326.97648 0 232500 -326.97648 -326.97648 -0.0013755548 -0.0039529783 0.0009197414 -0.0010934276 -326.97648 0 232600 -326.97648 -326.97648 2.3871546e-05 -1.6214018e-06 4.5381761e-05 2.7854279e-05 -326.97648 0 232691 -326.97648 -326.97648 -2.7191761e-06 -4.33616e-06 -3.1477137e-06 -6.7365449e-07 -326.97648 0 Loop time of 1.08363 on 1 procs for 742 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.974371616 -326.97647572 -326.97647572 Force two-norm initial, final = 0.903897 6.75139e-09 Force max component initial, final = 0.677406 5.40383e-09 Final line search alpha, max atom move = 1 5.40383e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89375 | 0.89375 | 0.89375 | 0.0 | 82.48 Neigh | 0.055404 | 0.055404 | 0.055404 | 0.0 | 5.11 Comm | 0.036498 | 0.036498 | 0.036498 | 0.0 | 3.37 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.0014205 | 0.0014205 | 0.0014205 | 0.0 | 0.13 Other | | 0.09634 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232691 -327.05113 -327.05113 -122.04676 416.6395 -267.71708 -515.06271 -327.05113 0 232700 -327.05251 -327.05251 70.517629 218.26885 -103.81113 97.095165 -327.05251 0 232800 -327.05308 -327.05308 -2.1979313 -3.2001794 -1.5950793 -1.7985352 -327.05308 0 232900 -327.05309 -327.05309 0.21505658 -0.58749431 0.413592 0.81907206 -327.05309 0 233000 -327.05309 -327.05309 0.2868668 0.5086199 -0.038283815 0.3902643 -327.05309 0 233100 -327.05309 -327.05309 0.12583108 0.51055268 -0.037731008 -0.095328419 -327.05309 0 233200 -327.05309 -327.05309 0.013679524 0.026159805 0.019160743 -0.004281975 -327.05309 0 233254 -327.05309 -327.05309 0.00042711258 0.00064116635 -0.0022096137 0.0028497851 -327.05309 0 Loop time of 0.846901 on 1 procs for 563 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 = -327.051127368 -327.053092797 -327.053092797 Force two-norm initial, final = 0.910252 4.69587e-06 Force max component initial, final = 0.642054 3.5528e-06 Final line search alpha, max atom move = 1 3.5528e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67696 | 0.67696 | 0.67696 | 0.0 | 79.93 Neigh | 0.066431 | 0.066431 | 0.066431 | 0.0 | 7.84 Comm | 0.029474 | 0.029474 | 0.029474 | 0.0 | 3.48 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.13 Other | | 0.07279 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 95 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233254 -327.1163 -327.1163 -136.00104 361.53502 -285.0957 -484.44243 -327.1163 0 233300 -327.11782 -327.11782 0.99435236 14.498811 4.0746411 -15.590395 -327.11782 0 233400 -327.11792 -327.11792 -0.3394145 0.65341167 0.75655898 -2.4282141 -327.11792 0 233500 -327.11792 -327.11792 0.029429181 0.5623808 -1.2025992 0.72850596 -327.11792 0 233567 -327.11792 -327.11792 -0.0021582215 -0.0020126002 -0.0015718888 -0.0028901756 -327.11792 0 Loop time of 0.487425 on 1 procs for 313 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.116302463 -327.117917871 -327.117917871 Force two-norm initial, final = 0.849073 1.14515e-05 Force max component initial, final = 0.603801 3.60258e-06 Final line search alpha, max atom move = 1 3.60258e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37788 | 0.37788 | 0.37788 | 0.0 | 77.52 Neigh | 0.050481 | 0.050481 | 0.050481 | 0.0 | 10.36 Comm | 0.017625 | 0.017625 | 0.017625 | 0.0 | 3.62 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.13 Other | | 0.04075 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233567 -327.16113 -327.16113 -69.328867 381.03826 -290.31989 -298.70497 -327.16113 0 233600 -327.16188 -327.16188 17.44984 15.835983 25.554581 10.958957 -327.16188 0 233700 -327.16194 -327.16194 1.9846306 6.8543878 1.098154 -1.9986501 -327.16194 0 233800 -327.16195 -327.16195 2.0706589 2.4010638 4.340008 -0.52909518 -327.16195 0 233900 -327.16195 -327.16195 0.88215008 1.7573169 -1.0302627 1.9193961 -327.16195 0 234000 -327.16195 -327.16195 0.034211515 0.12806564 0.02795967 -0.053390764 -327.16195 0 234100 -327.16195 -327.16195 -0.011258525 -0.02508008 0.005626681 -0.014322177 -327.16195 0 234200 -327.16195 -327.16195 -0.0031996218 0.0047530404 -0.0062861213 -0.0080657843 -327.16195 0 234300 -327.16195 -327.16195 -5.7034401e-05 -0.00042377978 0.00060654666 -0.00035387008 -327.16195 0 234385 -327.16195 -327.16195 -1.0229741e-08 -2.357523e-08 -9.0134946e-09 1.8995019e-09 -327.16195 0 Loop time of 1.20456 on 1 procs for 818 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.161134721 -327.16194932 -327.16194932 Force two-norm initial, final = 0.712367 9.66923e-11 Force max component initial, final = 0.474851 2.93686e-11 Final line search alpha, max atom move = 1 2.93686e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9833 | 0.9833 | 0.9833 | 0.0 | 81.63 Neigh | 0.07259 | 0.07259 | 0.07259 | 0.0 | 6.03 Comm | 0.04089 | 0.04089 | 0.04089 | 0.0 | 3.39 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0015826 | 0.0015826 | 0.0015826 | 0.0 | 0.13 Other | | 0.106 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 105 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234385 -327.17529 -327.17529 -20.895828 278.52792 -281.37526 -59.840143 -327.17529 0 234400 -327.17542 -327.17542 -6.4628824 -7.8452026 12.9717 -24.515144 -327.17542 0 234500 -327.17542 -327.17542 1.7184859 1.2042926 -0.80143184 4.752597 -327.17542 0 234600 -327.17542 -327.17542 0.14488271 0.42756655 0.08516287 -0.078081292 -327.17542 0 234700 -327.17542 -327.17542 0.046904829 0.0054228716 -0.051522189 0.1868138 -327.17542 0 234800 -327.17542 -327.17542 0.0034583288 0.00113909 0.0050658359 0.0041700606 -327.17542 0 234900 -327.17542 -327.17542 0.00041440817 0.00057435758 0.00092493851 -0.00025607159 -327.17542 0 234995 -327.17542 -327.17542 -1.5009184e-05 -1.1066931e-05 -1.5740055e-05 -1.8220566e-05 -327.17542 0 Loop time of 0.858965 on 1 procs for 610 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.175287228 -327.175423143 -327.175423143 Force two-norm initial, final = 0.50051 5.09624e-08 Force max component initial, final = 0.350625 2.2705e-08 Final line search alpha, max atom move = 1 2.2705e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73725 | 0.73725 | 0.73725 | 0.0 | 85.83 Neigh | 0.013878 | 0.013878 | 0.013878 | 0.0 | 1.62 Comm | 0.027426 | 0.027426 | 0.027426 | 0.0 | 3.19 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 0.14 Other | | 0.07905 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 20 Dangerous builds = 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 : 234995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234995 -327.15112 -327.15112 39.943619 218.29662 -258.05884 159.59308 -327.15112 0 235000 -327.15131 -327.15131 -65.908088 -100.75885 -5.5815115 -91.383907 -327.15131 0 235100 -327.15139 -327.15139 0.13092211 -1.5683456 -2.0602818 4.0213937 -327.15139 0 235200 -327.15139 -327.15139 -0.67954314 -0.78220867 -0.38309745 -0.87332332 -327.15139 0 235300 -327.15139 -327.15139 0.16014955 0.050579467 0.22983664 0.20003254 -327.15139 0 235400 -327.15139 -327.15139 0.035889396 0.043536514 0.058466516 0.0056651593 -327.15139 0 235500 -327.15139 -327.15139 -0.0032872808 -0.0053783737 -0.0015548778 -0.0029285909 -327.15139 0 235600 -327.15139 -327.15139 3.0917224e-06 6.020849e-05 -3.0891777e-05 -2.0041546e-05 -327.15139 0 235700 -327.15139 -327.15139 -3.7649851e-08 -2.9365713e-07 1.3350623e-07 4.7201352e-08 -327.15139 0 235708 -327.15139 -327.15139 -1.0173986e-06 9.9124196e-06 1.1810709e-05 -2.4775324e-05 -327.15139 0 Loop time of 1.01403 on 1 procs for 713 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.15112149 -327.151390273 -327.151390273 Force two-norm initial, final = 0.470418 4.04052e-08 Force max component initial, final = 0.321563 3.08711e-08 Final line search alpha, max atom move = 1 3.08711e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85808 | 0.85808 | 0.85808 | 0.0 | 84.62 Neigh | 0.029003 | 0.029003 | 0.029003 | 0.0 | 2.86 Comm | 0.032952 | 0.032952 | 0.032952 | 0.0 | 3.25 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0013847 | 0.0013847 | 0.0013847 | 0.0 | 0.14 Other | | 0.09242 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 235708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235708 -327.08522 -327.08522 125.41897 125.83645 -193.59959 444.02004 -327.08522 0 235800 -327.0866 -327.0866 6.1973234 8.3799763 0.65267992 9.5593139 -327.0866 0 235900 -327.08662 -327.08662 0.94576711 0.55385376 -0.53399948 2.8174471 -327.08662 0 236000 -327.08662 -327.08662 -0.4837671 -0.50122454 -0.75010731 -0.19996946 -327.08662 0 236100 -327.08662 -327.08662 3.0615602 2.5343477 2.9607011 3.6896319 -327.08662 0 236200 -327.08662 -327.08662 0.067462007 0.21418527 0.10537828 -0.11717752 -327.08662 0 236300 -327.08662 -327.08662 -0.16269113 -0.083278743 -0.0055563803 -0.39923827 -327.08662 0 236400 -327.08662 -327.08662 0.072840532 0.048490938 0.059466923 0.11056373 -327.08662 0 236453 -327.08662 -327.08662 0.049073695 0.023142181 0.045613293 0.078465612 -327.08662 0 Loop time of 1.07981 on 1 procs for 745 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.085224814 -327.086622029 -327.086622029 Force two-norm initial, final = 0.645261 0.000127776 Force max component initial, final = 0.553308 9.77713e-05 Final line search alpha, max atom move = 1 9.77713e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89744 | 0.89744 | 0.89744 | 0.0 | 83.11 Neigh | 0.048332 | 0.048332 | 0.048332 | 0.0 | 4.48 Comm | 0.035942 | 0.035942 | 0.035942 | 0.0 | 3.33 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.0014293 | 0.0014293 | 0.0014293 | 0.0 | 0.13 Other | | 0.09647 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236453 -326.98303 -326.98303 220.00664 88.165582 -148.44595 720.3003 -326.98303 0 236500 -326.98628 -326.98628 -12.788692 -30.765705 -4.1006373 -3.4997336 -326.98628 0 236600 -326.98646 -326.98646 -2.9505773 -0.4955892 -6.6323232 -1.7238195 -326.98646 0 236700 -326.98646 -326.98646 -2.2682459 -2.5160533 -2.3281602 -1.9605241 -326.98646 0 236800 -326.98646 -326.98646 0.035140428 0.013396127 0.076447796 0.01557736 -326.98646 0 236900 -326.98646 -326.98646 -3.3792292e-05 -3.2045746e-05 -3.8191726e-05 -3.1139403e-05 -326.98646 0 237000 -326.98646 -326.98646 2.6726856e-07 -1.6019691e-07 8.5471511e-07 1.0728748e-07 -326.98646 0 237096 -326.98646 -326.98646 -9.255199e-09 -6.7536481e-09 -5.1445669e-09 -1.5867382e-08 -326.98646 0 Loop time of 0.947309 on 1 procs for 643 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.983028591 -326.986458259 -326.986458259 Force two-norm initial, final = 0.959787 3.01511e-11 Force max component initial, final = 0.897706 1.97736e-11 Final line search alpha, max atom move = 1 1.97736e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77883 | 0.77883 | 0.77883 | 0.0 | 82.22 Neigh | 0.051502 | 0.051502 | 0.051502 | 0.0 | 5.44 Comm | 0.031915 | 0.031915 | 0.031915 | 0.0 | 3.37 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0012624 | 0.0012624 | 0.0012624 | 0.0 | 0.13 Other | | 0.08363 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237096 -326.85246 -326.85246 202.75402 -115.3384 -154.94931 878.54977 -326.85246 0 237100 -326.85599 -326.85599 13.853528 4.2901638 -10.028536 47.298956 -326.85599 0 237200 -326.85776 -326.85776 1.0712107 23.911668 2.5341677 -23.232204 -326.85776 0 237300 -326.85779 -326.85779 -0.21207305 1.7947996 -1.6023717 -0.82864706 -326.85779 0 237400 -326.85779 -326.85779 -0.40133827 -0.54560629 0.20641047 -0.864819 -326.85779 0 237500 -326.85779 -326.85779 0.30703416 -0.057059196 0.5462146 0.43194708 -326.85779 0 237600 -326.85779 -326.85779 -0.00017906653 0.00044204456 -0.00050924241 -0.00047000173 -326.85779 0 237700 -326.85779 -326.85779 -0.00029667381 -0.00029436092 -0.00034068207 -0.00025497844 -326.85779 0 237750 -326.85779 -326.85779 3.6371889e-05 -3.3601636e-06 0.00018371131 -7.1235477e-05 -326.85779 0 Loop time of 0.992136 on 1 procs for 654 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 = -326.852464102 -326.857790099 -326.857790099 Force two-norm initial, final = 1.16896 2.47129e-07 Force max component initial, final = 1.09518 2.29075e-07 Final line search alpha, max atom move = 1 2.29075e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7866 | 0.7866 | 0.7866 | 0.0 | 79.28 Neigh | 0.084689 | 0.084689 | 0.084689 | 0.0 | 8.54 Comm | 0.034862 | 0.034862 | 0.034862 | 0.0 | 3.51 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.13 Other | | 0.08454 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 122 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237750 -326.70622 -326.70622 198.02469 -288.70033 -130.90798 1013.6824 -326.70622 0 237800 -326.71299 -326.71299 -67.519 -104.46755 -53.049322 -45.040132 -326.71299 0 237900 -326.71329 -326.71329 -7.7938346 -7.371498 -11.230047 -4.7799592 -326.71329 0 238000 -326.71329 -326.71329 -0.73098917 -1.0571597 -0.16034841 -0.97545941 -326.71329 0 238100 -326.71329 -326.71329 0.061836565 -0.51315397 1.7868045 -1.0881408 -326.71329 0 238200 -326.71329 -326.71329 -0.17456028 -0.51279694 0.30241553 -0.31329944 -326.71329 0 238300 -326.71329 -326.71329 -0.00025647769 0.0021289422 0.0029961538 -0.005894529 -326.71329 0 238400 -326.71329 -326.71329 -3.0110645e-05 0.00010591654 -0.00018441485 -1.1833621e-05 -326.71329 0 238500 -326.71329 -326.71329 -2.333154e-07 3.495376e-07 -5.6018273e-07 -4.8930105e-07 -326.71329 0 238524 -326.71329 -326.71329 2.385562e-09 5.6171188e-08 -7.7625779e-08 2.8611277e-08 -326.71329 0 Loop time of 1.13525 on 1 procs for 774 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.706222955 -326.713291453 -326.713291453 Force two-norm initial, final = 1.37683 1.27549e-10 Force max component initial, final = 1.26396 9.68174e-11 Final line search alpha, max atom move = 1 9.68174e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92865 | 0.92865 | 0.92865 | 0.0 | 81.80 Neigh | 0.06618 | 0.06618 | 0.06618 | 0.0 | 5.83 Comm | 0.038445 | 0.038445 | 0.038445 | 0.0 | 3.39 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.02 Modify | 0.0014722 | 0.0014722 | 0.0014722 | 0.0 | 0.13 Other | | 0.1003 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 95 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238524 -326.55454 -326.55454 228.50236 -321.0828 -88.166904 1094.7568 -326.55454 0 238600 -326.56199 -326.56199 -6.4468871 -21.596286 -3.8302116 6.085836 -326.56199 0 238700 -326.56211 -326.56211 3.5465856 8.3136594 -0.64458675 2.970684 -326.56211 0 238800 -326.56211 -326.56211 -0.40178823 0.41338554 -0.79868686 -0.82006337 -326.56211 0 238900 -326.56211 -326.56211 0.074868993 -0.049592814 0.34100732 -0.066807524 -326.56211 0 239000 -326.56211 -326.56211 0.22710958 1.0966184 -0.09863957 -0.3166501 -326.56211 0 239100 -326.56211 -326.56211 -6.1116634e-06 0.00010077618 -0.00071692913 0.00059781796 -326.56211 0 239200 -326.56211 -326.56211 -0.00019983418 -0.00077733185 0.00048007206 -0.00030224274 -326.56211 0 239300 -326.56211 -326.56211 1.0157863e-08 2.0006737e-08 -2.9362955e-08 3.9829806e-08 -326.56211 0 239388 -326.56211 -326.56211 -4.7163611e-10 -3.7391478e-09 7.9318037e-10 1.5310591e-09 -326.56211 0 Loop time of 1.26852 on 1 procs for 864 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.554543994 -326.562112706 -326.562112706 Force two-norm initial, final = 1.4829 8.44383e-12 Force max component initial, final = 1.36545 4.66608e-12 Final line search alpha, max atom move = 1 4.66608e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0428 | 1.0428 | 1.0428 | 0.0 | 82.21 Neigh | 0.068704 | 0.068704 | 0.068704 | 0.0 | 5.42 Comm | 0.04285 | 0.04285 | 0.04285 | 0.0 | 3.38 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.02 Modify | 0.0016861 | 0.0016861 | 0.0016861 | 0.0 | 0.13 Other | | 0.1122 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239388 -326.40312 -326.40312 266.11264 -314.26703 -48.009037 1160.614 -326.40312 0 239400 -326.40968 -326.40968 -250.66172 -419.81913 -344.52821 12.362172 -326.40968 0 239500 -326.41102 -326.41102 6.7295482 5.5257204 11.898445 2.7644789 -326.41102 0 239600 -326.41103 -326.41103 0.4917989 -0.54445864 -0.37160894 2.3914643 -326.41103 0 239700 -326.41103 -326.41103 0.26208689 -0.14795876 -0.13852787 1.0727473 -326.41103 0 239800 -326.41103 -326.41103 -0.089969907 -0.099196326 -0.084833694 -0.085879701 -326.41103 0 239900 -326.41103 -326.41103 0.00018895524 0.00025185171 0.0002666258 4.8388223e-05 -326.41103 0 239918 -326.41103 -326.41103 -7.2052825e-06 -7.5579445e-06 1.3806429e-06 -1.5438546e-05 -326.41103 0 Loop time of 0.788043 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.403119378 -326.411027658 -326.411027658 Force two-norm initial, final = 1.55581 1.04794e-07 Force max component initial, final = 1.44798 2.00718e-08 Final line search alpha, max atom move = 1 2.00718e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63864 | 0.63864 | 0.63864 | 0.0 | 81.04 Neigh | 0.052821 | 0.052821 | 0.052821 | 0.0 | 6.70 Comm | 0.026871 | 0.026871 | 0.026871 | 0.0 | 3.41 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.13 Other | | 0.06854 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 75 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 : 239918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239918 -326.26016 -326.26016 255.86174 -320.67782 -27.329209 1115.5922 -326.26016 0 240000 -326.26724 -326.26724 -20.918786 27.850385 -19.186402 -71.420342 -326.26724 0 240100 -326.2673 -326.2673 0.81328736 4.3209654 1.1983464 -3.0794497 -326.2673 0 240200 -326.2673 -326.2673 -1.7493412 -0.23498622 -3.2573535 -1.7556838 -326.2673 0 240300 -326.2673 -326.2673 -0.0085616505 0.027393212 0.0089052118 -0.061983375 -326.2673 0 240400 -326.2673 -326.2673 -0.11437905 -0.16880745 -0.05387388 -0.12045581 -326.2673 0 240500 -326.2673 -326.2673 -0.0059747822 -0.0073350687 -0.0081870668 -0.0024022113 -326.2673 0 240600 -326.2673 -326.2673 0.0020166706 0.0055231157 -0.004755956 0.0052828522 -326.2673 0 240700 -326.2673 -326.2673 4.7798574e-07 2.7617471e-07 7.3315677e-07 4.2462575e-07 -326.2673 0 240800 -326.2673 -326.2673 3.5249469e-08 -4.027187e-09 6.2696543e-08 4.7079052e-08 -326.2673 0 240851 -326.2673 -326.2673 1.7445095e-09 2.1654068e-09 5.3135081e-09 -2.2453863e-09 -326.2673 0 Loop time of 1.34472 on 1 procs for 933 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.260163663 -326.267302942 -326.267302942 Force two-norm initial, final = 1.50002 8.47785e-12 Force max component initial, final = 1.39226 6.63288e-12 Final line search alpha, max atom move = 1 6.63288e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1221 | 1.1221 | 1.1221 | 0.0 | 83.44 Neigh | 0.055831 | 0.055831 | 0.055831 | 0.0 | 4.15 Comm | 0.044362 | 0.044362 | 0.044362 | 0.0 | 3.30 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.02 Modify | 0.0017505 | 0.0017505 | 0.0017505 | 0.0 | 0.13 Other | | 0.1205 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240851 -326.13084 -326.13084 217.36071 -338.81467 -24.57935 1015.4762 -326.13084 0 240900 -326.13643 -326.13643 -16.189726 -7.8531246 12.635671 -53.351724 -326.13643 0 241000 -326.13666 -326.13666 0.054007984 1.61991 -2.1888453 0.73095924 -326.13666 0 241100 -326.13666 -326.13666 -0.045613518 -0.72526059 0.059432474 0.52898756 -326.13666 0 241200 -326.13666 -326.13666 -0.018011111 -0.21989739 0.16548019 0.00038387131 -326.13666 0 241300 -326.13666 -326.13666 0.00010399871 -0.00043689017 -0.00035921244 0.0011080987 -326.13666 0 241400 -326.13666 -326.13666 4.4481877e-05 -0.00020483481 0.00016460913 0.00017367131 -326.13666 0 241424 -326.13666 -326.13666 5.0400689e-06 3.9418896e-05 2.8423585e-05 -5.2722274e-05 -326.13666 0 Loop time of 0.871878 on 1 procs for 573 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.130839611 -326.136660543 -326.136660543 Force two-norm initial, final = 1.38163 9.07388e-08 Force max component initial, final = 1.26771 6.58101e-08 Final line search alpha, max atom move = 1 6.58101e-08 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68979 | 0.68979 | 0.68979 | 0.0 | 79.12 Neigh | 0.075529 | 0.075529 | 0.075529 | 0.0 | 8.66 Comm | 0.03095 | 0.03095 | 0.03095 | 0.0 | 3.55 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.03 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.13 Other | | 0.07427 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241424 -326.01955 -326.01955 185.99019 -310.84196 -17.055595 885.86813 -326.01955 0 241500 -326.02384 -326.02384 0.73318321 14.597927 -9.1551029 -3.2432746 -326.02384 0 241600 -326.02392 -326.02392 0.37543079 0.28937034 0.8151794 0.021742644 -326.02392 0 241700 -326.02392 -326.02392 0.71215891 -0.74328537 1.2848141 1.594948 -326.02392 0 241800 -326.02392 -326.02392 0.00058985776 -0.001523204 -0.0092141457 0.012506923 -326.02392 0 241865 -326.02392 -326.02392 0.0010756749 -0.0027224229 0.00066270312 0.0052867446 -326.02392 0 Loop time of 0.665858 on 1 procs for 441 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 = -326.019548143 -326.02391628 -326.02391628 Force two-norm initial, final = 1.21067 8.33515e-06 Force max component initial, final = 1.10622 6.60113e-06 Final line search alpha, max atom move = 1 6.60113e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53545 | 0.53545 | 0.53545 | 0.0 | 80.42 Neigh | 0.048936 | 0.048936 | 0.048936 | 0.0 | 7.35 Comm | 0.022973 | 0.022973 | 0.022973 | 0.0 | 3.45 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.12 Other | | 0.05754 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241865 -325.92804 -325.92804 167.77675 -235.03321 -0.51232865 738.8758 -325.92804 0 241900 -325.93088 -325.93088 2.9720195 -6.7319699 7.4627139 8.1853145 -325.93088 0 242000 -325.93105 -325.93105 4.9938181 12.653351 6.4166429 -4.0885391 -325.93105 0 242100 -325.93105 -325.93105 1.1020554 2.5834206 0.41186934 0.3108762 -325.93105 0 242200 -325.93105 -325.93105 0.9232054 0.42200471 0.094793596 2.2528179 -325.93105 0 242300 -325.93105 -325.93105 -0.096290956 -0.11358659 0.17701274 -0.35229902 -325.93105 0 242400 -325.93105 -325.93105 -0.087864143 -0.06874936 -0.11240598 -0.082437094 -325.93105 0 242500 -325.93105 -325.93105 0.0016392673 -0.015748612 -0.019490683 0.040157097 -325.93105 0 242600 -325.93105 -325.93105 -0.001883896 -0.0019357482 -0.0018895006 -0.0018264393 -325.93105 0 242700 -325.93105 -325.93105 -2.1951324e-08 -3.7891683e-08 -2.0979185e-08 -6.983104e-09 -325.93105 0 242753 -325.93105 -325.93105 -7.2822759e-09 -1.6275721e-08 -1.225526e-09 -4.3455803e-09 -325.93105 0 Loop time of 1.2854 on 1 procs for 888 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 = -325.928039324 -325.931051429 -325.931051429 Force two-norm initial, final = 1.00004 2.21568e-11 Force max component initial, final = 0.922896 2.03362e-11 Final line search alpha, max atom move = 1 2.03362e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0651 | 1.0651 | 1.0651 | 0.0 | 82.86 Neigh | 0.061269 | 0.061269 | 0.061269 | 0.0 | 4.77 Comm | 0.042733 | 0.042733 | 0.042733 | 0.0 | 3.32 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.0016668 | 0.0016668 | 0.0016668 | 0.0 | 0.13 Other | | 0.1144 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242753 -325.85788 -325.85788 95.451265 -208.17565 -20.638708 515.16815 -325.85788 0 242800 -325.85946 -325.85946 -1.8758255 -3.5852279 9.0156138 -11.057862 -325.85946 0 242900 -325.85954 -325.85954 -1.509744 -9.4035461 -2.2155399 7.0898539 -325.85954 0 243000 -325.85954 -325.85954 -1.0738159 -2.1020014 -1.5304884 0.411042 -325.85954 0 243100 -325.85955 -325.85955 -0.7875328 -1.2467359 -0.91002447 -0.20583805 -325.85955 0 243200 -325.85955 -325.85955 -0.0031259914 0.0171505 -0.0096370541 -0.01689142 -325.85955 0 243246 -325.85955 -325.85955 -0.0017438279 0.0023201913 -0.0067368571 -0.00081481778 -325.85955 0 Loop time of 0.756497 on 1 procs for 493 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.857878536 -325.859545348 -325.859545348 Force two-norm initial, final = 0.719172 1.11361e-05 Force max component initial, final = 0.643617 8.4177e-06 Final line search alpha, max atom move = 1 8.4177e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59361 | 0.59361 | 0.59361 | 0.0 | 78.47 Neigh | 0.069731 | 0.069731 | 0.069731 | 0.0 | 9.22 Comm | 0.02729 | 0.02729 | 0.02729 | 0.0 | 3.61 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.13 Other | | 0.06469 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243246 -325.81051 -325.81051 53.317034 -149.47256 -21.158758 330.58242 -325.81051 0 243300 -325.81122 -325.81122 9.3400309 -19.530671 51.664558 -4.1137944 -325.81122 0 243400 -325.81124 -325.81124 0.84540246 2.3590362 -0.07838966 0.25556085 -325.81124 0 243500 -325.81124 -325.81124 -0.87681696 0.10078703 -1.8861184 -0.84511953 -325.81124 0 243600 -325.81124 -325.81124 -0.52239956 -0.4851157 -0.60778588 -0.4742971 -325.81124 0 243700 -325.81124 -325.81124 0.7871877 1.1762456 0.63717241 0.54814509 -325.81124 0 243800 -325.81124 -325.81124 0.052438573 0.057216239 -0.013096662 0.11319614 -325.81124 0 243900 -325.81124 -325.81124 -0.0033258054 -0.037439476 -0.016395206 0.043857266 -325.81124 0 244000 -325.81124 -325.81124 -0.012884171 -0.010044814 -0.016850915 -0.011756785 -325.81124 0 244022 -325.81124 -325.81124 -7.7706321e-05 2.8060646e-05 -0.000132471 -0.00012870861 -325.81124 0 Loop time of 1.10145 on 1 procs for 776 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.810508015 -325.811237764 -325.811237764 Force two-norm initial, final = 0.470984 1.59213e-06 Force max component initial, final = 0.41308 3.46554e-07 Final line search alpha, max atom move = 1 3.46554e-07 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93494 | 0.93494 | 0.93494 | 0.0 | 84.88 Neigh | 0.027843 | 0.027843 | 0.027843 | 0.0 | 2.53 Comm | 0.035735 | 0.035735 | 0.035735 | 0.0 | 3.24 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0014954 | 0.0014954 | 0.0014954 | 0.0 | 0.14 Other | | 0.1012 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 40 Dangerous builds = 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 : 244022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244022 -325.78664 -325.78664 -23.805043 -89.401731 -70.335299 88.321902 -325.78664 0 244100 -325.78676 -325.78676 2.5565859 -0.94470523 -3.5225645 12.137027 -325.78676 0 244200 -325.78676 -325.78676 -0.48434298 -0.025142729 -0.59907324 -0.82881295 -325.78676 0 244300 -325.78676 -325.78676 0.11123366 -0.0093533043 0.30802152 0.035032781 -325.78676 0 244400 -325.78676 -325.78676 0.073712465 -0.0065815429 0.056278125 0.17144081 -325.78676 0 244500 -325.78676 -325.78676 0.011916126 0.063570241 0.014634317 -0.042456181 -325.78676 0 244600 -325.78676 -325.78676 0.00012309687 0.00014971353 2.5262482e-05 0.0001943146 -325.78676 0 244650 -325.78676 -325.78676 -3.3430987e-05 0.00025053257 -6.1437829e-05 -0.0002893877 -325.78676 0 Loop time of 0.883313 on 1 procs for 628 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.786635358 -325.78676261 -325.78676261 Force two-norm initial, final = 0.189283 4.85512e-07 Force max component initial, final = 0.111722 3.61618e-07 Final line search alpha, max atom move = 1 3.61618e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.755 | 0.755 | 0.755 | 0.0 | 85.47 Neigh | 0.016674 | 0.016674 | 0.016674 | 0.0 | 1.89 Comm | 0.028415 | 0.028415 | 0.028415 | 0.0 | 3.22 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.001231 | 0.001231 | 0.001231 | 0.0 | 0.14 Other | | 0.08184 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 244650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244650 -325.78609 -325.78609 -32.491616 -0.20785149 -49.425067 -47.841929 -325.78609 0 244700 -325.7861 -325.7861 1.1289491 0.2193994 1.6921247 1.4753233 -325.7861 0 244800 -325.7861 -325.7861 0.50078279 0.63380927 0.61429307 0.25424602 -325.7861 0 244900 -325.7861 -325.7861 -0.19292741 -0.065075863 0.13832821 -0.65203456 -325.7861 0 245000 -325.7861 -325.7861 -0.114742 -0.19678193 -0.22998172 0.082537654 -325.7861 0 245059 -325.7861 -325.7861 0.0028109696 -0.0067810313 0.0026738949 0.012540045 -325.7861 0 Loop time of 0.57209 on 1 procs for 409 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.786085841 -325.786097676 -325.786097676 Force two-norm initial, final = 0.0872437 2.59305e-05 Force max component initial, final = 0.0617638 1.56703e-05 Final line search alpha, max atom move = 1 1.56703e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49264 | 0.49264 | 0.49264 | 0.0 | 86.11 Neigh | 0.0069339 | 0.0069339 | 0.0069339 | 0.0 | 1.21 Comm | 0.018152 | 0.018152 | 0.018152 | 0.0 | 3.17 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.14 Other | | 0.05346 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 10 Dangerous builds = 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 : 245059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245059 -325.80887 -325.80887 -40.27764 64.165968 -3.7094128 -181.28947 -325.80887 0 245100 -325.80905 -325.80905 -9.4935656 -16.311858 -7.7826265 -4.3862125 -325.80905 0 245200 -325.80907 -325.80907 2.4243145 2.3700064 0.16406655 4.7388705 -325.80907 0 245300 -325.80907 -325.80907 -0.50686464 -0.34040962 0.48623396 -1.6664183 -325.80907 0 245400 -325.80907 -325.80907 -0.9498517 -0.92642967 -1.6957883 -0.22733713 -325.80907 0 245500 -325.80907 -325.80907 0.054293857 0.028173754 0.047616106 0.087091711 -325.80907 0 245600 -325.80907 -325.80907 3.1099481e-05 -0.00018292232 0.00028645508 -1.023432e-05 -325.80907 0 245628 -325.80907 -325.80907 8.213577e-05 4.2876728e-05 0.0001069272 9.6603385e-05 -325.80907 0 Loop time of 0.827068 on 1 procs for 569 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.808870105 -325.809070789 -325.809070789 Force two-norm initial, final = 0.248486 1.90977e-07 Force max component initial, final = 0.22654 1.33611e-07 Final line search alpha, max atom move = 1 1.33611e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68344 | 0.68344 | 0.68344 | 0.0 | 82.63 Neigh | 0.040235 | 0.040235 | 0.040235 | 0.0 | 4.86 Comm | 0.027856 | 0.027856 | 0.027856 | 0.0 | 3.37 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.14 Other | | 0.07428 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245628 -325.85471 -325.85471 -46.912134 165.25404 3.2818745 -309.27231 -325.85471 0 245700 -325.85533 -325.85533 -0.97837884 -0.4443275 -2.392814 -0.097995055 -325.85533 0 245800 -325.85535 -325.85535 0.77700865 -2.4506732 2.9900299 1.7916693 -325.85535 0 245900 -325.85535 -325.85535 -0.56793964 -0.61001767 -0.42318589 -0.67061535 -325.85535 0 246000 -325.85535 -325.85535 -9.3269544e-05 0.00063187075 0.00069702081 -0.0016087002 -325.85535 0 246100 -325.85535 -325.85535 -2.0013574e-07 -6.975459e-06 7.1019513e-06 -7.2689949e-07 -325.85535 0 246113 -325.85535 -325.85535 2.8451589e-06 1.9836985e-05 1.1816849e-05 -2.3118357e-05 -325.85535 0 Loop time of 0.716556 on 1 procs for 485 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.854707212 -325.855351701 -325.855351701 Force two-norm initial, final = 0.453604 4.13644e-08 Force max component initial, final = 0.386445 2.88884e-08 Final line search alpha, max atom move = 1 2.88884e-08 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5817 | 0.5817 | 0.5817 | 0.0 | 81.18 Neigh | 0.045906 | 0.045906 | 0.045906 | 0.0 | 6.41 Comm | 0.024653 | 0.024653 | 0.024653 | 0.0 | 3.44 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.13 Other | | 0.0632 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246113 -325.92346 -325.92346 -86.736055 218.41949 3.7748051 -482.40246 -325.92346 0 246200 -325.92508 -325.92508 2.69889 3.2363231 3.458034 1.4023128 -325.92508 0 246300 -325.92511 -325.92511 0.23550748 -0.96892978 0.24932731 1.4261249 -325.92511 0 246400 -325.92511 -325.92511 -0.17808404 -0.95085768 0.021565713 0.39503985 -325.92511 0 246500 -325.92511 -325.92511 0.30579876 0.68910294 -0.13324348 0.3615368 -325.92511 0 246600 -325.92511 -325.92511 0.1162496 -0.21634567 0.29692915 0.26816534 -325.92511 0 246700 -325.92511 -325.92511 0.12851685 -0.12697982 0.49053234 0.021998045 -325.92511 0 246800 -325.92511 -325.92511 0.067292442 -0.011135112 0.21229773 0.00071470761 -325.92511 0 246900 -325.92511 -325.92511 -0.00011907805 -0.0018101977 -0.00014478212 0.0015977456 -325.92511 0 247000 -325.92511 -325.92511 -9.4500961e-05 -0.00028074266 -3.1370992e-05 2.8610765e-05 -325.92511 0 247100 -325.92511 -325.92511 -5.1968748e-09 -3.3745926e-08 7.3745853e-09 1.0780716e-08 -325.92511 0 247200 -325.92511 -325.92511 -1.0577064e-08 -1.1880641e-08 -9.1547094e-09 -1.0695842e-08 -325.92511 0 247214 -325.92511 -325.92511 1.195197e-09 1.8718498e-09 2.7419347e-09 -1.0281936e-09 -325.92511 0 Loop time of 1.57063 on 1 procs for 1101 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.923463527 -325.925111437 -325.925111437 Force two-norm initial, final = 0.684516 6.88289e-12 Force max component initial, final = 0.602729 3.42543e-12 Final line search alpha, max atom move = 1 3.42543e-12 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3251 | 1.3251 | 1.3251 | 0.0 | 84.37 Neigh | 0.04863 | 0.04863 | 0.04863 | 0.0 | 3.10 Comm | 0.051288 | 0.051288 | 0.051288 | 0.0 | 3.27 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.02 Modify | 0.0021112 | 0.0021112 | 0.0021112 | 0.0 | 0.13 Other | | 0.1432 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 70 Dangerous builds = 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 : 247214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247214 -326.01452 -326.01452 -123.89402 265.44783 6.0202187 -643.1501 -326.01452 0 247300 -326.01714 -326.01714 -1.9416017 0.075159875 -5.1699127 -0.73005218 -326.01714 0 247400 -326.01717 -326.01717 -0.17421858 2.2097825 -1.8111141 -0.92132418 -326.01717 0 247500 -326.01717 -326.01717 -2.7147048 -2.5877059 -4.6750512 -0.88135733 -326.01717 0 247600 -326.01717 -326.01717 0.036139577 -0.22892228 1.4312779 -1.0939369 -326.01717 0 247700 -326.01717 -326.01717 0.013543326 -0.033820856 -0.00059221312 0.075043046 -326.01717 0 247800 -326.01717 -326.01717 0.039468243 -0.0037728144 0.055791979 0.066385563 -326.01717 0 247900 -326.01717 -326.01717 0.00025166978 0.00059791323 0.00049800298 -0.00034090686 -326.01717 0 247985 -326.01717 -326.01717 -2.9459874e-07 -3.2967593e-07 -3.3206609e-07 -2.220542e-07 -326.01717 0 Loop time of 1.11979 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.014520951 -326.017171954 -326.017171954 Force two-norm initial, final = 0.898929 2.55823e-09 Force max component initial, final = 0.803435 5.71582e-10 Final line search alpha, max atom move = 1 5.71582e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92387 | 0.92387 | 0.92387 | 0.0 | 82.50 Neigh | 0.05698 | 0.05698 | 0.05698 | 0.0 | 5.09 Comm | 0.037632 | 0.037632 | 0.037632 | 0.0 | 3.36 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.02 Modify | 0.0014772 | 0.0014772 | 0.0014772 | 0.0 | 0.13 Other | | 0.09957 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247985 -326.12538 -326.12538 -138.90518 340.5445 17.205258 -774.46529 -326.12538 0 248000 -326.1285 -326.1285 -14.843122 -50.633149 17.748091 -11.64431 -326.1285 0 248100 -326.12922 -326.12922 3.3266672 4.4595659 4.1829772 1.3374585 -326.12922 0 248200 -326.12922 -326.12922 1.4185642 0.44529659 2.4828817 1.3275143 -326.12922 0 248300 -326.12923 -326.12923 -0.28431544 -0.00903971 -0.55783609 -0.28607053 -326.12923 0 248400 -326.12923 -326.12923 -0.10969925 -0.4327157 0.096555089 0.0070628701 -326.12923 0 248500 -326.12923 -326.12923 -0.0021811327 -0.015950339 0.023997537 -0.014590597 -326.12923 0 248554 -326.12923 -326.12923 -0.00017781772 0.00087070707 -0.0014191566 1.4996345e-05 -326.12923 0 Loop time of 0.840894 on 1 procs for 569 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 = -326.125377587 -326.129225355 -326.129225355 Force two-norm initial, final = 1.09194 3.52528e-06 Force max component initial, final = 0.967296 1.77227e-06 Final line search alpha, max atom move = 1 1.77227e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68174 | 0.68174 | 0.68174 | 0.0 | 81.07 Neigh | 0.054518 | 0.054518 | 0.054518 | 0.0 | 6.48 Comm | 0.028851 | 0.028851 | 0.028851 | 0.0 | 3.43 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.13 Other | | 0.07453 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248554 -326.25465 -326.25465 -168.03436 361.7883 23.946799 -889.83817 -326.25465 0 248600 -326.2598 -326.2598 -46.013952 46.649732 -70.972484 -113.7191 -326.2598 0 248700 -326.2601 -326.2601 2.1010324 1.4630705 2.8735464 1.9664802 -326.2601 0 248800 -326.26011 -326.26011 1.2964463 1.0809067 2.5204767 0.28795567 -326.26011 0 248900 -326.26011 -326.26011 0.066412893 0.019257901 -0.058919778 0.23890056 -326.26011 0 249000 -326.26011 -326.26011 -0.0049085277 -0.0029300178 -0.0092875132 -0.0025080522 -326.26011 0 249100 -326.26011 -326.26011 -7.865195e-07 -1.0533559e-05 -4.3336244e-06 1.2507625e-05 -326.26011 0 249146 -326.26011 -326.26011 1.9074309e-08 -8.8550364e-08 -1.3361247e-07 2.7938576e-07 -326.26011 0 Loop time of 0.89086 on 1 procs for 592 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.254651342 -326.260110075 -326.260110075 Force two-norm initial, final = 1.24072 5.93375e-09 Force max component initial, final = 1.11116 1.32984e-09 Final line search alpha, max atom move = 1 1.32984e-09 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70775 | 0.70775 | 0.70775 | 0.0 | 79.45 Neigh | 0.073131 | 0.073131 | 0.073131 | 0.0 | 8.21 Comm | 0.031481 | 0.031481 | 0.031481 | 0.0 | 3.53 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.13 Other | | 0.07719 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 106 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249146 -326.39836 -326.39836 -205.13075 339.96776 25.436047 -980.79607 -326.39836 0 249200 -326.40429 -326.40429 -29.495304 -60.765335 5.518779 -33.239357 -326.40429 0 249300 -326.40473 -326.40473 10.788029 3.8861835 24.709357 3.768548 -326.40473 0 249400 -326.40475 -326.40475 -0.086407515 1.04802 1.532646 -2.8398885 -326.40475 0 249500 -326.40475 -326.40475 -1.5733486 -1.3617673 -2.0431179 -1.3151608 -326.40475 0 249600 -326.40475 -326.40475 -0.20519764 0.063410565 -0.31254682 -0.36645667 -326.40475 0 249700 -326.40475 -326.40475 -0.0062350796 -0.012896468 -0.0028078828 -0.0030008882 -326.40475 0 249800 -326.40475 -326.40475 -0.01092722 -0.019031995 0.0039046528 -0.017654317 -326.40475 0 249900 -326.40475 -326.40475 -0.00020129638 -0.00018257799 -0.00018836639 -0.00023294476 -326.40475 0 249907 -326.40475 -326.40475 3.6090096e-07 -4.1951429e-05 4.1720489e-05 1.3136427e-06 -326.40475 0 Loop time of 1.13005 on 1 procs for 761 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.398361813 -326.404754307 -326.404754307 Force two-norm initial, final = 1.34248 8.61214e-08 Force max component initial, final = 1.2244 5.23441e-08 Final line search alpha, max atom move = 1 5.23441e-08 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90831 | 0.90831 | 0.90831 | 0.0 | 80.38 Neigh | 0.081478 | 0.081478 | 0.081478 | 0.0 | 7.21 Comm | 0.039431 | 0.039431 | 0.039431 | 0.0 | 3.49 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 0.13 Other | | 0.09916 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 118 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249907 -326.54956 -326.54956 -247.34079 285.13788 41.978953 -1069.1392 -326.54956 0 250000 -326.55691 -326.55691 -5.5242477 0.37605913 7.2646087 -24.213411 -326.55691 0 250100 -326.55698 -326.55698 -0.41413536 -1.9759679 1.6498879 -0.91632613 -326.55698 0 250200 -326.55698 -326.55698 0.014986601 0.16231897 0.011305148 -0.12866431 -326.55698 0 250300 -326.55699 -326.55699 0.014053521 -0.052151005 0.054086205 0.040225362 -326.55699 0 250400 -326.55699 -326.55699 2.4213386e-05 0.00013049825 6.5267615e-05 -0.00012312571 -326.55699 0 250436 -326.55699 -326.55699 0.00023338954 0.00021868403 0.00023360022 0.00024788436 -326.55699 0 Loop time of 0.812411 on 1 procs for 529 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 = -326.549560379 -326.556985047 -326.556985047 Force two-norm initial, final = 1.43078 8.26272e-07 Force max component initial, final = 1.3343 3.09411e-07 Final line search alpha, max atom move = 1 3.09411e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63229 | 0.63229 | 0.63229 | 0.0 | 77.83 Neigh | 0.081103 | 0.081103 | 0.081103 | 0.0 | 9.98 Comm | 0.029376 | 0.029376 | 0.029376 | 0.0 | 3.62 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.12 Other | | 0.06851 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250436 -326.70238 -326.70238 -279.24836 206.55877 64.932824 -1109.2367 -326.70238 0 250500 -326.71005 -326.71005 -3.4502921 -3.7993577 -5.0475587 -1.50396 -326.71005 0 250600 -326.71024 -326.71024 2.4460862 2.7491802 0.62207978 3.9669985 -326.71024 0 250700 -326.71024 -326.71024 1.6351317 4.2319681 0.96824962 -0.29482265 -326.71024 0 250800 -326.71024 -326.71024 0.28980867 2.3720744 -1.1473367 -0.35531171 -326.71024 0 250900 -326.71024 -326.71024 0.055409657 0.13657464 -0.010006101 0.039660435 -326.71024 0 251000 -326.71024 -326.71024 0.083490852 -0.097543708 0.31684052 0.031175738 -326.71024 0 251100 -326.71024 -326.71024 0.059909104 0.073596484 0.14924504 -0.043114212 -326.71024 0 251200 -326.71024 -326.71024 0.011368994 0.053825756 -0.013599056 -0.0061197183 -326.71024 0 251300 -326.71024 -326.71024 1.0345842e-06 4.0302921e-07 1.5119193e-06 1.1888042e-06 -326.71024 0 251381 -326.71024 -326.71024 -6.7786815e-08 -8.404873e-08 -4.7691318e-08 -7.1620398e-08 -326.71024 0 Loop time of 1.34781 on 1 procs for 945 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.702378427 -326.71024246 -326.71024246 Force two-norm initial, final = 1.45931 2.28418e-10 Force max component initial, final = 1.3839 1.04803e-10 Final line search alpha, max atom move = 1 1.04803e-10 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1259 | 1.1259 | 1.1259 | 0.0 | 83.54 Neigh | 0.05357 | 0.05357 | 0.05357 | 0.0 | 3.97 Comm | 0.044459 | 0.044459 | 0.044459 | 0.0 | 3.30 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.02 Modify | 0.001811 | 0.001811 | 0.001811 | 0.0 | 0.13 Other | | 0.1217 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251381 -326.84994 -326.84994 -250.77817 179.47438 107.97426 -1039.7832 -326.84994 0 251400 -326.85577 -326.85577 -12.830303 27.548285 -48.412229 -17.626964 -326.85577 0 251500 -326.8569 -326.8569 -26.71174 -52.784353 -29.15322 1.8023516 -326.8569 0 251600 -326.85699 -326.85699 0.79785291 1.2379873 1.1893462 -0.033774767 -326.85699 0 251700 -326.85699 -326.85699 0.13667326 0.84727949 1.5565961 -1.9938558 -326.85699 0 251800 -326.85699 -326.85699 -0.022898417 -0.0041970956 0.020573994 -0.08507215 -326.85699 0 251900 -326.85699 -326.85699 -0.016043594 0.0048836686 0.021322885 -0.074337335 -326.85699 0 252000 -326.85699 -326.85699 -0.016988642 -0.010764052 -0.0057534952 -0.03444838 -326.85699 0 252100 -326.85699 -326.85699 2.5248191e-06 0.00038965893 0.00047781461 -0.00085989908 -326.85699 0 252200 -326.85699 -326.85699 9.7293568e-08 6.7646296e-08 1.2589425e-07 9.8340153e-08 -326.85699 0 252278 -326.85699 -326.85699 -6.8490398e-09 -7.1104111e-10 -1.116296e-08 -8.6731182e-09 -326.85699 0 Loop time of 1.33342 on 1 procs for 897 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.849942414 -326.85699381 -326.85699381 Force two-norm initial, final = 1.36975 2.90143e-11 Force max component initial, final = 1.2968 1.39181e-11 Final line search alpha, max atom move = 1 1.39181e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0771 | 1.0771 | 1.0771 | 0.0 | 80.78 Neigh | 0.090638 | 0.090638 | 0.090638 | 0.0 | 6.80 Comm | 0.046156 | 0.046156 | 0.046156 | 0.0 | 3.46 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.02 Modify | 0.0017686 | 0.0017686 | 0.0017686 | 0.0 | 0.13 Other | | 0.1175 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 130 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252278 -326.98245 -326.98245 -260.07861 18.216894 128.01277 -926.4655 -326.98245 0 252300 -326.98736 -326.98736 -34.885887 14.056705 -132.66977 13.955399 -326.98736 0 252400 -326.98806 -326.98806 -16.988634 -15.570718 -65.446707 30.051524 -326.98806 0 252500 -326.98809 -326.98809 0.33606232 3.0441461 -6.6538634 4.6179042 -326.98809 0 252600 -326.98809 -326.98809 -0.83357836 -1.4999175 0.74699028 -1.7478079 -326.98809 0 252700 -326.98809 -326.98809 -0.036137937 -0.0066015708 0.17692139 -0.27873363 -326.98809 0 252800 -326.98809 -326.98809 0.20212339 0.20811281 0.22639675 0.17186062 -326.98809 0 252900 -326.98809 -326.98809 -0.35097958 -0.27171955 -0.29686955 -0.48434965 -326.98809 0 253000 -326.98809 -326.98809 -0.01389617 -0.021913274 -0.0039637949 -0.015811441 -326.98809 0 253084 -326.98809 -326.98809 -0.00012246137 -0.0073569668 0.0068692125 0.00012037022 -326.98809 0 Loop time of 1.23398 on 1 procs for 806 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.98245217 -326.988089864 -326.988089864 Force two-norm initial, final = 1.20894 1.27496e-05 Force max component initial, final = 1.15512 9.16913e-06 Final line search alpha, max atom move = 1 9.16913e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96058 | 0.96058 | 0.96058 | 0.0 | 77.84 Neigh | 0.1216 | 0.1216 | 0.1216 | 0.0 | 9.85 Comm | 0.045128 | 0.045128 | 0.045128 | 0.0 | 3.66 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.0015345 | 0.0015345 | 0.0015345 | 0.0 | 0.12 Other | | 0.1049 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 176 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253084 -327.08851 -327.08851 -234.7802 -98.287161 138.26879 -744.32222 -327.08851 0 253100 -327.09145 -327.09145 -119.37518 78.432917 -235.87119 -200.68727 -327.09145 0 253200 -327.09213 -327.09213 -1.8303342 6.2996908 -2.6064955 -9.1841979 -327.09213 0 253300 -327.09217 -327.09217 2.1752181 8.1596505 -1.4510334 -0.1829628 -327.09217 0 253400 -327.09217 -327.09217 -1.4748011 -0.74382745 0.52279295 -4.2033687 -327.09217 0 253500 -327.09217 -327.09217 -0.18162579 -0.22398734 -0.31282829 -0.008061734 -327.09217 0 253600 -327.09217 -327.09217 -0.066969864 0.016849117 -0.072858942 -0.14489977 -327.09217 0 253700 -327.09217 -327.09217 0.027897938 0.066403052 0.022567669 -0.0052769068 -327.09217 0 253800 -327.09217 -327.09217 -0.00010357195 0.0074881536 -0.0066325699 -0.0011662995 -327.09217 0 253900 -327.09217 -327.09217 -5.120218e-06 -1.0315419e-05 -1.8758513e-06 -3.1693843e-06 -327.09217 0 253914 -327.09217 -327.09217 -2.1479459e-07 7.5370352e-07 7.1816668e-07 -2.116254e-06 -327.09217 0 Loop time of 1.23438 on 1 procs for 830 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 = -327.08851462 -327.092173521 -327.092173521 Force two-norm initial, final = 0.985215 8.87218e-09 Force max component initial, final = 0.927753 2.63803e-09 Final line search alpha, max atom move = 1 2.63803e-09 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99335 | 0.99335 | 0.99335 | 0.0 | 80.47 Neigh | 0.088117 | 0.088117 | 0.088117 | 0.0 | 7.14 Comm | 0.043071 | 0.043071 | 0.043071 | 0.0 | 3.49 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.02 Modify | 0.0015941 | 0.0015941 | 0.0015941 | 0.0 | 0.13 Other | | 0.108 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 128 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253914 -327.1599 -327.1599 -147.41296 -170.64761 186.27736 -457.86864 -327.1599 0 254000 -327.16135 -327.16135 0.10287272 4.9709643 -37.617243 32.954897 -327.16135 0 254100 -327.16141 -327.16141 1.2497295 2.9394397 -1.2924078 2.1021566 -327.16141 0 254200 -327.16142 -327.16142 0.7786572 1.0302823 -0.012462034 1.3181513 -327.16142 0 254300 -327.16142 -327.16142 -0.045193673 0.010367924 -0.068398026 -0.077550918 -327.16142 0 254400 -327.16142 -327.16142 -8.0565151e-05 -8.0194595e-05 -8.0854418e-05 -8.064644e-05 -327.16142 0 254451 -327.16142 -327.16142 -1.2295578e-05 -9.5580514e-06 -1.1351084e-05 -1.5977598e-05 -327.16142 0 Loop time of 0.829014 on 1 procs for 537 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 = -327.159895023 -327.161417755 -327.161417755 Force two-norm initial, final = 0.672957 2.81842e-08 Force max component initial, final = 0.570561 1.99112e-08 Final line search alpha, max atom move = 1 1.99112e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64217 | 0.64217 | 0.64217 | 0.0 | 77.46 Neigh | 0.085697 | 0.085697 | 0.085697 | 0.0 | 10.34 Comm | 0.030216 | 0.030216 | 0.030216 | 0.0 | 3.64 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.13 Other | | 0.06971 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 124 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254451 -327.18949 -327.18949 -48.164886 -225.46411 259.83647 -178.86702 -327.18949 0 254500 -327.18979 -327.18979 3.5561297 -6.8141623 -3.5977099 21.080261 -327.18979 0 254600 -327.1898 -327.1898 -0.65419023 -0.77258421 -0.41799674 -0.77198973 -327.1898 0 254700 -327.1898 -327.1898 0.12584258 -0.20427947 -0.087954719 0.66976193 -327.1898 0 254800 -327.1898 -327.1898 0.19985108 0.38338571 0.5359296 -0.31976208 -327.1898 0 254900 -327.1898 -327.1898 0.33642922 0.5967413 0.27476062 0.13778574 -327.1898 0 255000 -327.1898 -327.1898 0.23300064 0.11595474 0.22565095 0.35739623 -327.1898 0 255100 -327.1898 -327.1898 -0.029942516 -0.0059529405 -0.0062422458 -0.077632362 -327.1898 0 255200 -327.1898 -327.1898 0.009945465 -0.0010186846 0.0076424257 0.023212654 -327.1898 0 255300 -327.1898 -327.1898 0.00033620777 -0.00010623168 -0.00028503704 0.001399892 -327.1898 0 255400 -327.1898 -327.1898 6.3094273e-06 -6.3158876e-06 1.6668372e-05 8.5757971e-06 -327.1898 0 255500 -327.1898 -327.1898 4.5347152e-06 4.5791607e-06 4.1329541e-06 4.8920308e-06 -327.1898 0 255592 -327.1898 -327.1898 1.6262119e-07 -4.6639985e-09 2.8739512e-07 2.0513245e-07 -327.1898 0 Loop time of 1.61772 on 1 procs for 1141 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.189492891 -327.189803055 -327.189803055 Force two-norm initial, final = 0.488158 4.41529e-10 Force max component initial, final = 0.323738 3.57988e-10 Final line search alpha, max atom move = 1 3.57988e-10 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3634 | 1.3634 | 1.3634 | 0.0 | 84.28 Neigh | 0.052485 | 0.052485 | 0.052485 | 0.0 | 3.24 Comm | 0.052691 | 0.052691 | 0.052691 | 0.0 | 3.26 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.02 Modify | 0.0021484 | 0.0021484 | 0.0021484 | 0.0 | 0.13 Other | | 0.1467 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255592 -327.17962 -327.17962 47.957777 -237.55358 290.20551 91.221392 -327.17962 0 255600 -327.17974 -327.17974 1.8555493 4.2180758 -11.062744 12.411316 -327.17974 0 255700 -327.17977 -327.17977 0.96723231 1.7312592 0.77533286 0.39510485 -327.17977 0 255800 -327.17977 -327.17977 0.85618553 -0.10215937 1.8562834 0.81443256 -327.17977 0 255900 -327.17977 -327.17977 0.53825816 -0.15483697 0.72504405 1.0445674 -327.17977 0 256000 -327.17977 -327.17977 0.15815549 0.29823144 0.074218092 0.10201695 -327.17977 0 256100 -327.17977 -327.17977 -0.0034799015 0.0048905889 -0.0077690028 -0.0075612907 -327.17977 0 256200 -327.17977 -327.17977 -6.6702088e-05 -0.00081185236 0.00028323308 0.00032851301 -327.17977 0 256300 -327.17977 -327.17977 -1.7079764e-07 8.1186928e-08 1.7393593e-06 -2.3329392e-06 -327.17977 0 256400 -327.17977 -327.17977 -5.9938762e-09 -2.3058061e-09 1.147603e-08 -2.7151852e-08 -327.17977 0 256414 -327.17977 -327.17977 -1.1651656e-07 -1.3707221e-07 -1.4628225e-07 -6.6195215e-08 -327.17977 0 Loop time of 1.13959 on 1 procs for 822 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 = -327.179615519 -327.179773713 -327.179773713 Force two-norm initial, final = 0.48273 2.69896e-10 Force max component initial, final = 0.361558 1.8222e-10 Final line search alpha, max atom move = 1 1.8222e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98049 | 0.98049 | 0.98049 | 0.0 | 86.04 Neigh | 0.015173 | 0.015173 | 0.015173 | 0.0 | 1.33 Comm | 0.03621 | 0.03621 | 0.03621 | 0.0 | 3.18 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.02 Modify | 0.0015967 | 0.0015967 | 0.0015967 | 0.0 | 0.14 Other | | 0.1059 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256414 -327.13654 -327.13654 68.323281 -398.88298 305.06342 298.78941 -327.13654 0 256500 -327.13729 -327.13729 0.83493441 -3.4123057 -7.2313508 13.14846 -327.13729 0 256600 -327.13729 -327.13729 -0.10678458 0.27439864 -0.64407586 0.049323465 -327.13729 0 256700 -327.13729 -327.13729 0.001545777 -0.30545773 0.052235099 0.25785996 -327.13729 0 256800 -327.13729 -327.13729 0.12505288 -0.009307443 0.083595419 0.30087066 -327.13729 0 256900 -327.13729 -327.13729 0.010949671 0.080185999 0.023753711 -0.071090696 -327.13729 0 257000 -327.13729 -327.13729 0.0023804325 0.0032869458 0.0022427236 0.0016116281 -327.13729 0 257024 -327.13729 -327.13729 0.00015675494 -0.0018364405 0.0018671213 0.00043958396 -327.13729 0 Loop time of 0.885366 on 1 procs for 610 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 = -327.136543918 -327.137292674 -327.137292674 Force two-norm initial, final = 0.736513 3.46084e-06 Force max component initial, final = 0.496979 2.32593e-06 Final line search alpha, max atom move = 1 2.32593e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74218 | 0.74218 | 0.74218 | 0.0 | 83.83 Neigh | 0.033315 | 0.033315 | 0.033315 | 0.0 | 3.76 Comm | 0.028862 | 0.028862 | 0.028862 | 0.0 | 3.26 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.03 Modify | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 0.13 Other | | 0.0796 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 48 Dangerous builds = 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 : 257024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257024 -327.07006 -327.07006 111.85788 4.3638559 -111.98959 443.19936 -327.07006 0 257100 -327.07136 -327.07136 -3.8951842 3.9309047 -7.2512684 -8.365189 -327.07136 0 257200 -327.07137 -327.07137 0.3388169 -0.2247015 0.6253153 0.61583691 -327.07137 0 257300 -327.07137 -327.07137 0.27586166 0.54509223 0.45616455 -0.17367179 -327.07137 0 257335 -327.07137 -327.07137 -0.0082625131 -0.023716845 0.015948175 -0.017018869 -327.07137 0 Loop time of 0.468564 on 1 procs for 311 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.070058866 -327.071369871 -327.071369871 Force two-norm initial, final = 0.591917 5.19387e-05 Force max component initial, final = 0.552234 2.95552e-05 Final line search alpha, max atom move = 1 2.95552e-05 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37325 | 0.37325 | 0.37325 | 0.0 | 79.66 Neigh | 0.038036 | 0.038036 | 0.038036 | 0.0 | 8.12 Comm | 0.016412 | 0.016412 | 0.016412 | 0.0 | 3.50 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.13 Other | | 0.0402 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257335 -326.99247 -326.99247 128.19159 -421.4131 267.32498 538.66288 -326.99247 0 257400 -326.99441 -326.99441 8.4325947 11.736226 6.2133794 7.3481789 -326.99441 0 257500 -326.99448 -326.99448 1.3271657 -5.0293656 -0.40811678 9.4189796 -326.99448 0 257600 -326.99449 -326.99449 0.32137269 -0.15380343 0.28686628 0.83105523 -326.99449 0 257700 -326.99449 -326.99449 0.15215336 -0.1399952 -0.065821299 0.66227657 -326.99449 0 257782 -326.99449 -326.99449 -0.0042425667 -0.030068106 0.0072699715 0.010070434 -326.99449 0 Loop time of 0.656673 on 1 procs for 447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.99246846 -326.994485561 -326.994485561 Force two-norm initial, final = 0.935781 4.44855e-05 Force max component initial, final = 0.671261 3.74865e-05 Final line search alpha, max atom move = 1 3.74865e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53733 | 0.53733 | 0.53733 | 0.0 | 81.83 Neigh | 0.038354 | 0.038354 | 0.038354 | 0.0 | 5.84 Comm | 0.022326 | 0.022326 | 0.022326 | 0.0 | 3.40 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.13 Other | | 0.0577 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 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 : 257782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257782 -326.90446 -326.90446 182.20561 -398.44033 318.44481 626.61233 -326.90446 0 257800 -326.90675 -326.90675 -85.826906 -60.230553 -188.85006 -8.4001091 -326.90675 0 257900 -326.90708 -326.90708 -0.57853438 2.3294589 5.8118269 -9.8768889 -326.90708 0 258000 -326.90708 -326.90708 -0.94958793 -1.4604146 0.30752361 -1.6958728 -326.90708 0 258100 -326.90708 -326.90708 -0.22385961 0.11512029 -0.68578455 -0.10091458 -326.90708 0 258200 -326.90708 -326.90708 -0.071500216 0.096152774 0.12259099 -0.43324441 -326.90708 0 258300 -326.90708 -326.90708 -0.048208805 -0.16174643 0.075973742 -0.058853724 -326.90708 0 258400 -326.90708 -326.90708 -0.013593008 -0.022159977 -0.018662174 4.3127333e-05 -326.90708 0 258471 -326.90708 -326.90708 0.0011203035 -0.0084755094 0.011359713 0.00047670686 -326.90708 0 Loop time of 0.99692 on 1 procs for 689 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 = -326.904459541 -326.90708276 -326.90708276 Force two-norm initial, final = 1.03201 1.84282e-05 Force max component initial, final = 0.780967 1.41577e-05 Final line search alpha, max atom move = 1 1.41577e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82679 | 0.82679 | 0.82679 | 0.0 | 82.93 Neigh | 0.046216 | 0.046216 | 0.046216 | 0.0 | 4.64 Comm | 0.03336 | 0.03336 | 0.03336 | 0.0 | 3.35 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0013061 | 0.0013061 | 0.0013061 | 0.0 | 0.13 Other | | 0.08905 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258471 -326.81694 -326.81694 183.65098 -372.42273 288.17192 635.20376 -326.81694 0 258500 -326.81938 -326.81938 -30.709165 -28.642529 -4.9820554 -58.502912 -326.81938 0 258600 -326.81956 -326.81956 1.3168723 6.6587823 -1.0576155 -1.6505499 -326.81956 0 258700 -326.81956 -326.81956 -0.10516523 1.2591946 -0.38450277 -1.1901875 -326.81956 0 258800 -326.81956 -326.81956 0.28898577 0.19207972 0.26640155 0.40847604 -326.81956 0 258900 -326.81956 -326.81956 0.023281933 -0.066188033 0.11307415 0.022959681 -326.81956 0 259000 -326.81956 -326.81956 0.0065918104 -0.0066549726 0.01118897 0.015241434 -326.81956 0 259019 -326.81956 -326.81956 -0.009884431 -0.0001631204 -0.020165092 -0.0093250808 -326.81956 0 Loop time of 0.798819 on 1 procs for 548 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.816941158 -326.819561301 -326.819561301 Force two-norm initial, final = 1.01151 2.79777e-05 Force max component initial, final = 0.791829 2.51377e-05 Final line search alpha, max atom move = 1 2.51377e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65777 | 0.65777 | 0.65777 | 0.0 | 82.34 Neigh | 0.041993 | 0.041993 | 0.041993 | 0.0 | 5.26 Comm | 0.026768 | 0.026768 | 0.026768 | 0.0 | 3.35 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.13 Other | | 0.0711 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 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 : 259019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259019 -326.73712 -326.73712 171.9901 -319.1397 212.09035 623.01966 -326.73712 0 259100 -326.73933 -326.73933 5.6421874 34.39348 5.2962035 -22.763122 -326.73933 0 259200 -326.73942 -326.73942 5.0965947 2.4057364 11.966826 0.91722219 -326.73942 0 259300 -326.73942 -326.73942 0.22247855 -0.60216824 0.79037208 0.47923181 -326.73942 0 259400 -326.73942 -326.73942 1.0164214 0.056929203 1.5558981 1.4364369 -326.73942 0 259500 -326.73942 -326.73942 0.034365053 -0.0029023049 0.075829638 0.030167826 -326.73942 0 259545 -326.73942 -326.73942 -0.0064981261 -0.0064483995 0.0051519079 -0.018197887 -326.73942 0 Loop time of 0.833422 on 1 procs for 526 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.737123986 -326.739419016 -326.739419016 Force two-norm initial, final = 0.935566 2.51857e-05 Force max component initial, final = 0.776796 2.26878e-05 Final line search alpha, max atom move = 1 2.26878e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63208 | 0.63208 | 0.63208 | 0.0 | 75.84 Neigh | 0.10072 | 0.10072 | 0.10072 | 0.0 | 12.09 Comm | 0.030923 | 0.030923 | 0.030923 | 0.0 | 3.71 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.12 Other | | 0.06855 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 144 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259545 -326.67043 -326.67043 184.3271 -249.90248 221.76572 581.11805 -326.67043 0 259600 -326.67221 -326.67221 -11.118473 3.81697 1.987499 -39.159887 -326.67221 0 259700 -326.67226 -326.67226 0.59691911 3.3752548 -0.74503358 -0.83946392 -326.67226 0 259800 -326.67226 -326.67226 -0.32385562 0.055114048 -0.43785695 -0.58882394 -326.67226 0 259900 -326.67226 -326.67226 -0.0061236152 -0.0033231621 -0.0075876531 -0.0074600303 -326.67226 0 259934 -326.67226 -326.67226 -0.017280701 -0.017783481 -0.016114966 -0.017943656 -326.67226 0 Loop time of 0.603208 on 1 procs for 389 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.670432216 -326.672258483 -326.672258483 Force two-norm initial, final = 0.855261 3.74456e-05 Force max component initial, final = 0.72469 2.23759e-05 Final line search alpha, max atom move = 1 2.23759e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46706 | 0.46706 | 0.46706 | 0.0 | 77.43 Neigh | 0.063098 | 0.063098 | 0.063098 | 0.0 | 10.46 Comm | 0.021811 | 0.021811 | 0.021811 | 0.0 | 3.62 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.12 Other | | 0.0504 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259934 -326.62062 -326.62062 88.057141 -259.88629 124.65374 399.40398 -326.62062 0 260000 -326.62155 -326.62155 5.4383657 7.0970332 0.95107138 8.2669926 -326.62155 0 260100 -326.62158 -326.62158 7.1489919 11.835266 1.1541044 8.4576048 -326.62158 0 260200 -326.62158 -326.62158 0.90729164 0.23814579 1.2125515 1.2711776 -326.62158 0 260300 -326.62158 -326.62158 0.22532377 0.74567606 1.1863175 -1.2560222 -326.62158 0 260400 -326.62158 -326.62158 -0.0024524129 -0.0025105892 0.00023650231 -0.0050831519 -326.62158 0 260500 -326.62158 -326.62158 0.00028857255 -0.00015335635 0.001230004 -0.00021093003 -326.62158 0 260600 -326.62158 -326.62158 4.0909952e-05 6.3183702e-05 1.8491694e-05 4.1054459e-05 -326.62158 0 260700 -326.62158 -326.62158 -1.8205409e-06 -2.7060434e-06 -8.6881101e-07 -1.8867683e-06 -326.62158 0 260711 -326.62158 -326.62158 2.2874852e-08 2.484449e-07 -1.9829812e-07 1.8477781e-08 -326.62158 0 Loop time of 1.1202 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.62061783 -326.621576815 -326.621576815 Force two-norm initial, final = 0.627844 3.98961e-10 Force max component initial, final = 0.498182 3.09969e-10 Final line search alpha, max atom move = 1 3.09969e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93047 | 0.93047 | 0.93047 | 0.0 | 83.06 Neigh | 0.050258 | 0.050258 | 0.050258 | 0.0 | 4.49 Comm | 0.037217 | 0.037217 | 0.037217 | 0.0 | 3.32 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0014775 | 0.0014775 | 0.0014775 | 0.0 | 0.13 Other | | 0.1006 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 72 Dangerous builds = 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 : 260711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260711 -326.58986 -326.58986 37.54791 -154.99232 48.144974 219.49107 -326.58986 0 260800 -326.59016 -326.59016 0.83272961 9.5342961 -7.4492771 0.41316975 -326.59016 0 260900 -326.59017 -326.59017 -0.52927617 -0.62474217 0.55672759 -1.5198139 -326.59017 0 261000 -326.59017 -326.59017 -0.29890006 -0.26366285 0.88978118 -1.5228185 -326.59017 0 261100 -326.59017 -326.59017 0.067131196 -0.1274695 -0.029875273 0.35873836 -326.59017 0 261142 -326.59017 -326.59017 0.014220818 0.022327684 0.020002168 0.00033260048 -326.59017 0 Loop time of 0.634329 on 1 procs for 431 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.589861666 -326.590171667 -326.590171667 Force two-norm initial, final = 0.349278 4.81097e-05 Force max component initial, final = 0.273808 2.78567e-05 Final line search alpha, max atom move = 1 2.78567e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.518 | 0.518 | 0.518 | 0.0 | 81.66 Neigh | 0.037776 | 0.037776 | 0.037776 | 0.0 | 5.96 Comm | 0.02147 | 0.02147 | 0.02147 | 0.0 | 3.38 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.13 Other | | 0.05611 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 261142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261142 -326.57839 -326.57839 21.149024 -40.854476 22.996343 81.305205 -326.57839 0 261200 -326.57844 -326.57844 -5.06116 0.19231499 -7.7727898 -7.6030051 -326.57844 0 261300 -326.57844 -326.57844 0.75871852 1.7466058 0.29031392 0.23923584 -326.57844 0 261400 -326.57844 -326.57844 -0.33374733 -0.19193297 -0.52325638 -0.28605263 -326.57844 0 261500 -326.57844 -326.57844 -0.0039092242 -0.003963462 0.002682111 -0.010446322 -326.57844 0 261600 -326.57844 -326.57844 -0.00085684962 -0.00095954388 -0.00082986473 -0.00078114026 -326.57844 0 261700 -326.57844 -326.57844 -1.0799121e-05 4.0743202e-05 -1.0029474e-05 -6.3111091e-05 -326.57844 0 261800 -326.57844 -326.57844 -4.6010961e-07 5.0871436e-07 -4.4554838e-06 2.5664406e-06 -326.57844 0 261900 -326.57844 -326.57844 -4.4871276e-08 -5.9608002e-07 4.7109603e-07 -9.629842e-09 -326.57844 0 262000 -326.57844 -326.57844 -1.8728829e-09 4.3368498e-09 4.3564541e-10 -1.0391144e-08 -326.57844 0 262053 -326.57844 -326.57844 -1.6037596e-09 -6.5533228e-09 1.1827398e-09 5.5930428e-10 -326.57844 0 Loop time of 1.27338 on 1 procs for 911 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.57838926 -326.57843968 -326.57843968 Force two-norm initial, final = 0.121168 1.0418e-11 Force max component initial, final = 0.10143 8.17582e-12 Final line search alpha, max atom move = 1 8.17582e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0995 | 1.0995 | 1.0995 | 0.0 | 86.34 Neigh | 0.012681 | 0.012681 | 0.012681 | 0.0 | 1.00 Comm | 0.040059 | 0.040059 | 0.040059 | 0.0 | 3.15 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.02 Modify | 0.0017896 | 0.0017896 | 0.0017896 | 0.0 | 0.14 Other | | 0.1191 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 262053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262053 -326.58678 -326.58678 -12.695719 45.072636 -17.53812 -65.621673 -326.58678 0 262100 -326.58682 -326.58682 0.47656725 -0.65655025 2.5250832 -0.43883116 -326.58682 0 262200 -326.58682 -326.58682 0.76108667 0.67005404 1.271059 0.34214693 -326.58682 0 262300 -326.58682 -326.58682 0.50546339 0.27674494 1.0838115 0.15583375 -326.58682 0 262400 -326.58682 -326.58682 -0.0037662167 -0.26443066 0.32750545 -0.074373442 -326.58682 0 262500 -326.58682 -326.58682 0.011106387 -0.012532082 -0.019171277 0.06502252 -326.58682 0 262600 -326.58682 -326.58682 0.0035793237 0.01547866 -0.025501861 0.020761172 -326.58682 0 262700 -326.58682 -326.58682 0.0002700028 0.0016585819 -0.001634573 0.00078599945 -326.58682 0 262800 -326.58682 -326.58682 -6.6233857e-07 -3.1699936e-06 -3.4645594e-06 4.6475373e-06 -326.58682 0 262900 -326.58682 -326.58682 2.0476245e-08 1.4994171e-08 5.6172601e-08 -9.7380354e-09 -326.58682 0 262947 -326.58682 -326.58682 1.2657286e-09 -6.786124e-10 4.9064866e-09 -4.3068835e-10 -326.58682 0 Loop time of 1.24058 on 1 procs for 894 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 = -326.586778281 -326.58681882 -326.58681882 Force two-norm initial, final = 0.105642 9.84387e-12 Force max component initial, final = 0.0818668 6.12109e-12 Final line search alpha, max atom move = 1 6.12109e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0701 | 1.0701 | 1.0701 | 0.0 | 86.26 Neigh | 0.012546 | 0.012546 | 0.012546 | 0.0 | 1.01 Comm | 0.039641 | 0.039641 | 0.039641 | 0.0 | 3.20 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.0017569 | 0.0017569 | 0.0017569 | 0.0 | 0.14 Other | | 0.1163 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262947 -326.61594 -326.61594 -31.496286 174.7344 -62.896197 -206.32706 -326.61594 0 263000 -326.61622 -326.61622 4.1098593 4.499449 3.1614771 4.6686518 -326.61622 0 263100 -326.61623 -326.61623 -0.090331517 -0.52213903 -0.029542452 0.28068693 -326.61623 0 263200 -326.61623 -326.61623 -0.43508841 -1.1552224 -0.59496682 0.44492396 -326.61623 0 263300 -326.61623 -326.61623 -0.34884031 -0.67934443 -0.40027655 0.033100033 -326.61623 0 263400 -326.61623 -326.61623 -0.033803129 -0.067523383 -0.036548365 0.0026623597 -326.61623 0 263494 -326.61623 -326.61623 0.00097890299 0.00084624903 0.0003523833 0.0017380766 -326.61623 0 Loop time of 0.769019 on 1 procs for 547 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 = -326.615937108 -326.616228197 -326.616228197 Force two-norm initial, final = 0.354154 3.05429e-06 Force max component initial, final = 0.257401 2.16842e-06 Final line search alpha, max atom move = 1 2.16842e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65447 | 0.65447 | 0.65447 | 0.0 | 85.10 Neigh | 0.018053 | 0.018053 | 0.018053 | 0.0 | 2.35 Comm | 0.024644 | 0.024644 | 0.024644 | 0.0 | 3.20 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.14 Other | | 0.07068 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263494 -326.66568 -326.66568 -66.993982 248.6502 -106.59918 -343.03296 -326.66568 0 263500 -326.66621 -326.66621 -83.03081 -84.000013 -45.5066 -119.58582 -326.66621 0 263600 -326.66646 -326.66646 1.4623119 -2.9346563 6.0051653 1.3164268 -326.66646 0 263700 -326.66647 -326.66647 1.5062145 1.1922806 0.78485365 2.5415091 -326.66647 0 263800 -326.66647 -326.66647 -0.45147189 -0.9845532 -0.86984917 0.49998671 -326.66647 0 263900 -326.66647 -326.66647 0.02267666 0.022288525 0.013494431 0.032247023 -326.66647 0 263983 -326.66647 -326.66647 0.029183337 0.040355985 0.031503215 0.01569081 -326.66647 0 Loop time of 0.721138 on 1 procs for 489 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.665681272 -326.666466446 -326.666466446 Force two-norm initial, final = 0.558295 6.70248e-05 Force max component initial, final = 0.427928 5.03318e-05 Final line search alpha, max atom move = 1 5.03318e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58654 | 0.58654 | 0.58654 | 0.0 | 81.34 Neigh | 0.044759 | 0.044759 | 0.044759 | 0.0 | 6.21 Comm | 0.024803 | 0.024803 | 0.024803 | 0.0 | 3.44 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.13 Other | | 0.06395 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 64 Dangerous builds = 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 : 263983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263983 -326.73194 -326.73194 -110.78275 270.33833 -141.53743 -461.14913 -326.73194 0 264000 -326.73313 -326.73313 31.225319 37.441459 44.310715 11.923785 -326.73313 0 264100 -326.73334 -326.73334 -1.6795526 -5.2697364 1.5169109 -1.2858322 -326.73334 0 264200 -326.73335 -326.73335 -1.0079294 1.8377668 -0.64881147 -4.2127435 -326.73335 0 264300 -326.73335 -326.73335 0.0062243452 -1.1220063e-05 0.050603343 -0.031919088 -326.73335 0 264400 -326.73335 -326.73335 0.003914665 0.0029375514 0.0035473169 0.0052591266 -326.73335 0 264430 -326.73335 -326.73335 0.0019597942 0.0018303685 0.0019141292 0.0021348848 -326.73335 0 Loop time of 0.680334 on 1 procs for 447 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.731935398 -326.733346399 -326.733346399 Force two-norm initial, final = 0.70863 4.3044e-06 Force max component initial, final = 0.575227 2.6632e-06 Final line search alpha, max atom move = 1 2.6632e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5365 | 0.5365 | 0.5365 | 0.0 | 78.86 Neigh | 0.060426 | 0.060426 | 0.060426 | 0.0 | 8.88 Comm | 0.024341 | 0.024341 | 0.024341 | 0.0 | 3.58 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.13 Other | | 0.05806 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264430 -326.80969 -326.80969 -127.82596 330.73009 -174.49912 -539.70885 -326.80969 0 264500 -326.81163 -326.81163 0.16486005 -14.257346 16.057826 -1.3058998 -326.81163 0 264600 -326.81167 -326.81167 -0.49757813 -2.2074353 -1.7806918 2.4953927 -326.81167 0 264700 -326.81167 -326.81167 -0.082831087 -0.31651515 -0.86424593 0.93226783 -326.81167 0 264800 -326.81167 -326.81167 -0.18196794 -0.58920556 0.54015745 -0.49685571 -326.81167 0 264869 -326.81167 -326.81167 -0.00012957972 -0.0036924134 -0.01118349 0.014487164 -326.81167 0 Loop time of 0.653243 on 1 procs for 439 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.809694756 -326.811674218 -326.811674218 Force two-norm initial, final = 0.841033 4.11262e-05 Force max component initial, final = 0.673131 1.80703e-05 Final line search alpha, max atom move = 1 1.80703e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5282 | 0.5282 | 0.5282 | 0.0 | 80.86 Neigh | 0.044589 | 0.044589 | 0.044589 | 0.0 | 6.83 Comm | 0.022421 | 0.022421 | 0.022421 | 0.0 | 3.43 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.13 Other | | 0.05707 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 264869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264869 -326.89371 -326.89371 -152.76752 355.49516 -228.09551 -585.7022 -326.89371 0 264900 -326.89595 -326.89595 -5.9639903 34.340981 -21.188395 -31.044556 -326.89595 0 265000 -326.8961 -326.8961 0.086207146 -7.2649925 3.1792295 4.3443845 -326.8961 0 265100 -326.8961 -326.8961 0.069916724 -0.70027173 0.64429449 0.26572741 -326.8961 0 265200 -326.8961 -326.8961 -0.24799782 -0.63094283 0.2499137 -0.36296434 -326.8961 0 265300 -326.8961 -326.8961 0.039783564 0.036045542 0.055586886 0.027718265 -326.8961 0 265400 -326.8961 -326.8961 0.078709842 0.12344375 0.10781218 0.0048735977 -326.8961 0 265492 -326.8961 -326.8961 -0.0058093852 -0.016210821 -0.014693912 0.013476577 -326.8961 0 Loop time of 0.917177 on 1 procs for 623 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 = -326.893708209 -326.896100664 -326.896100664 Force two-norm initial, final = 0.924613 3.83299e-05 Force max component initial, final = 0.730383 2.02066e-05 Final line search alpha, max atom move = 1 2.02066e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7472 | 0.7472 | 0.7472 | 0.0 | 81.47 Neigh | 0.057 | 0.057 | 0.057 | 0.0 | 6.21 Comm | 0.031109 | 0.031109 | 0.031109 | 0.0 | 3.39 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 0.13 Other | | 0.08052 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265492 -326.97781 -326.97781 -184.96144 373.10889 -338.18689 -589.80631 -326.97781 0 265500 -326.97956 -326.97956 126.24782 176.64264 97.665418 104.43538 -326.97956 0 265600 -326.98031 -326.98031 -6.1852812 -10.582463 0.31316957 -8.28655 -326.98031 0 265700 -326.98033 -326.98033 -0.10947544 -0.12938627 -0.57971393 0.38067389 -326.98033 0 265800 -326.98033 -326.98033 -0.060345331 -0.052346951 -0.069127447 -0.059561596 -326.98033 0 265882 -326.98033 -326.98033 0.0020589997 0.014075902 0.021989757 -0.02988866 -326.98033 0 Loop time of 0.594953 on 1 procs for 390 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 = -326.977811284 -326.980326396 -326.980326396 Force two-norm initial, final = 0.990202 5.14087e-05 Force max component initial, final = 0.735372 3.72676e-05 Final line search alpha, max atom move = 1 3.72676e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46943 | 0.46943 | 0.46943 | 0.0 | 78.90 Neigh | 0.052969 | 0.052969 | 0.052969 | 0.0 | 8.90 Comm | 0.021135 | 0.021135 | 0.021135 | 0.0 | 3.55 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.13 Other | | 0.05054 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265882 -327.05332 -327.05332 -118.61129 399.94742 -248.12093 -507.66036 -327.05332 0 265900 -327.05495 -327.05495 7.2132085 21.503772 -4.566322 4.7021756 -327.05495 0 266000 -327.05523 -327.05523 -1.6600157 -3.1558182 -0.97474384 -0.84948502 -327.05523 0 266100 -327.05523 -327.05523 -0.24633364 -0.40728673 1.394295 -1.7260091 -327.05523 0 266200 -327.05523 -327.05523 -0.00066980794 0.016532939 -0.032210592 0.013668229 -327.05523 0 266272 -327.05523 -327.05523 -0.0042015786 -0.0069094361 -0.0080455174 0.0023502177 -327.05523 0 Loop time of 0.592494 on 1 procs for 390 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.053319953 -327.055233684 -327.055233684 Force two-norm initial, final = 0.88253 1.37471e-05 Force max component initial, final = 0.632823 1.00297e-05 Final line search alpha, max atom move = 1 1.00297e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47019 | 0.47019 | 0.47019 | 0.0 | 79.36 Neigh | 0.050302 | 0.050302 | 0.050302 | 0.0 | 8.49 Comm | 0.020782 | 0.020782 | 0.020782 | 0.0 | 3.51 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.12 Other | | 0.05037 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266272 -327.11064 -327.11064 -123.47328 313.31677 -251.95216 -431.78446 -327.11064 0 266300 -327.11179 -327.11179 37.80935 60.640426 2.807742 49.979884 -327.11179 0 266400 -327.11192 -327.11192 -0.95035535 -1.3439357 -3.0554886 1.5483583 -327.11192 0 266500 -327.11193 -327.11193 0.71313179 1.5041343 1.2270421 -0.59178098 -327.11193 0 266600 -327.11193 -327.11193 0.90232131 2.3893493 -0.088305708 0.40592039 -327.11193 0 266700 -327.11193 -327.11193 -0.4095666 -0.18693581 -0.75127472 -0.29048926 -327.11193 0 266800 -327.11193 -327.11193 0.0020068711 0.0069058064 0.0018789299 -0.0027641229 -327.11193 0 266841 -327.11193 -327.11193 -0.00016541675 -0.00084136827 -0.0011819498 0.0015270678 -327.11193 0 Loop time of 0.834592 on 1 procs for 569 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.11064335 -327.111930994 -327.111930994 Force two-norm initial, final = 0.749476 3.50291e-06 Force max component initial, final = 0.538168 1.90345e-06 Final line search alpha, max atom move = 1 1.90345e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68683 | 0.68683 | 0.68683 | 0.0 | 82.30 Neigh | 0.044271 | 0.044271 | 0.044271 | 0.0 | 5.30 Comm | 0.028032 | 0.028032 | 0.028032 | 0.0 | 3.36 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.13 Other | | 0.0742 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 266841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266841 -327.13991 -327.13991 -27.963087 311.65358 -242.63051 -152.91233 -327.13991 0 266900 -327.1402 -327.1402 -12.845434 -9.4597812 -12.044112 -17.03241 -327.1402 0 267000 -327.14021 -327.14021 1.3435527 1.1189502 1.869815 1.041893 -327.14021 0 267100 -327.14021 -327.14021 0.17829436 0.37698829 -0.44048167 0.59837645 -327.14021 0 267200 -327.14021 -327.14021 0.094879548 0.052814981 0.06981753 0.16200613 -327.14021 0 267300 -327.14021 -327.14021 -0.01152436 0.23631076 -0.092749068 -0.17813477 -327.14021 0 267400 -327.14021 -327.14021 -0.0035976718 -0.047769065 0.14787861 -0.11090256 -327.14021 0 267500 -327.14021 -327.14021 0.050722999 -0.15562874 0.10958713 0.1982106 -327.14021 0 267556 -327.14021 -327.14021 -0.0088304266 -0.0098403584 -0.0093801791 -0.0072707422 -327.14021 0 Loop time of 1.02643 on 1 procs for 715 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 = -327.139914421 -327.14021186 -327.14021186 Force two-norm initial, final = 0.532357 2.42177e-05 Force max component initial, final = 0.388388 1.22599e-05 Final line search alpha, max atom move = 1 1.22599e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86971 | 0.86971 | 0.86971 | 0.0 | 84.73 Neigh | 0.026571 | 0.026571 | 0.026571 | 0.0 | 2.59 Comm | 0.033264 | 0.033264 | 0.033264 | 0.0 | 3.24 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.02 Modify | 0.0035779 | 0.0035779 | 0.0035779 | 0.0 | 0.35 Other | | 0.09307 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 267556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267556 -327.13194 -327.13194 -3.0475558 165.15287 -220.71817 46.422629 -327.13194 0 267600 -327.13204 -327.13204 -1.8192203 -1.3853521 -2.4935258 -1.578783 -327.13204 0 267700 -327.13204 -327.13204 -0.018952199 0.016268921 0.62508668 -0.6982122 -327.13204 0 267800 -327.13204 -327.13204 0.0075500555 -0.36380857 0.44503628 -0.058577546 -327.13204 0 267900 -327.13204 -327.13204 0.081083951 -0.29072329 1.0451191 -0.51114393 -327.13204 0 268000 -327.13204 -327.13204 -0.048898463 -0.015528803 -0.047494322 -0.083672265 -327.13204 0 268100 -327.13204 -327.13204 -1.1636033e-05 9.2177951e-05 -0.00018091748 5.3831427e-05 -327.13204 0 268200 -327.13204 -327.13204 -1.3451854e-07 1.7691378e-07 -6.2163883e-07 4.116943e-08 -327.13204 0 268300 -327.13204 -327.13204 3.0682167e-09 3.803899e-09 4.5429481e-09 8.5780297e-10 -327.13204 0 268370 -327.13204 -327.13204 -5.6125505e-09 3.1928734e-09 -9.78782e-09 -1.0242705e-08 -327.13204 0 Loop time of 1.13293 on 1 procs for 814 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 = -327.131944953 -327.132041166 -327.132041166 Force two-norm initial, final = 0.350104 1.87564e-11 Force max component initial, final = 0.275054 1.27639e-11 Final line search alpha, max atom move = 1 1.27639e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97982 | 0.97982 | 0.97982 | 0.0 | 86.49 Neigh | 0.011026 | 0.011026 | 0.011026 | 0.0 | 0.97 Comm | 0.035551 | 0.035551 | 0.035551 | 0.0 | 3.14 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.02 Modify | 0.0015545 | 0.0015545 | 0.0015545 | 0.0 | 0.14 Other | | 0.1047 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 268370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268370 -327.08231 -327.08231 98.716525 145.42861 -183.98674 334.7077 -327.08231 0 268400 -327.08303 -327.08303 -11.004319 -32.259207 8.2268 -8.9805502 -327.08303 0 268500 -327.08313 -327.08313 -3.382703 -7.0416911 -2.7740077 -0.33241008 -327.08313 0 268600 -327.08314 -327.08314 -1.0850145 1.0073082 0.15263669 -4.4149884 -327.08314 0 268700 -327.08314 -327.08314 2.4496527 1.7720018 1.8751234 3.701833 -327.08314 0 268800 -327.08314 -327.08314 -0.29873562 -0.16078534 -0.59308982 -0.1423317 -327.08314 0 268900 -327.08314 -327.08314 -0.049896989 -0.066892904 -0.0054151348 -0.077382928 -327.08314 0 269000 -327.08314 -327.08314 0.0065916019 0.011076155 0.00050268624 0.008195964 -327.08314 0 269011 -327.08314 -327.08314 0.0024833962 -0.00078252109 0.0035066657 0.0047260439 -327.08314 0 Loop time of 0.938724 on 1 procs for 641 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.082311361 -327.083137782 -327.083137782 Force two-norm initial, final = 0.524744 1.02553e-05 Force max component initial, final = 0.417105 5.88918e-06 Final line search alpha, max atom move = 1 5.88918e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77197 | 0.77197 | 0.77197 | 0.0 | 82.24 Neigh | 0.050995 | 0.050995 | 0.050995 | 0.0 | 5.43 Comm | 0.031493 | 0.031493 | 0.031493 | 0.0 | 3.35 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.13 Other | | 0.08287 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269011 -326.9946 -326.9946 178.64308 42.396793 -116.72189 610.25433 -326.9946 0 269100 -326.99705 -326.99705 -1.2076755 -13.012833 -2.8783612 12.268168 -326.99705 0 269200 -326.99709 -326.99709 -0.062918208 0.33172684 -0.0072404022 -0.51324106 -326.99709 0 269300 -326.99709 -326.99709 -0.13473626 -0.36478024 -0.43415493 0.39472638 -326.99709 0 269400 -326.99709 -326.99709 0.016712224 0.27771439 -0.40069065 0.17311292 -326.99709 0 269500 -326.99709 -326.99709 -0.00076418526 0.0026032366 -0.00022106089 -0.0046747315 -326.99709 0 269600 -326.99709 -326.99709 -0.0020134363 0.0035200263 -0.0043773297 -0.0051830056 -326.99709 0 269700 -326.99709 -326.99709 -6.9271189e-05 -5.2220565e-05 -0.00010504693 -5.0546069e-05 -326.99709 0 269800 -326.99709 -326.99709 -1.4806447e-07 -1.9230731e-07 -1.485597e-07 -1.0332641e-07 -326.99709 0 269818 -326.99709 -326.99709 -3.9400194e-10 -1.5006055e-09 -5.1008511e-10 8.2868483e-10 -326.99709 0 Loop time of 1.17295 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.994599967 -326.997089314 -326.997089314 Force two-norm initial, final = 0.807577 2.00593e-11 Force max component initial, final = 0.760562 4.36333e-12 Final line search alpha, max atom move = 1 4.36333e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9686 | 0.9686 | 0.9686 | 0.0 | 82.58 Neigh | 0.059572 | 0.059572 | 0.059572 | 0.0 | 5.08 Comm | 0.039151 | 0.039151 | 0.039151 | 0.0 | 3.34 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0015292 | 0.0015292 | 0.0015292 | 0.0 | 0.13 Other | | 0.1039 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269818 -326.87696 -326.87696 179.44599 -144.1649 -101.30717 783.81003 -326.87696 0 269900 -326.88108 -326.88108 -7.5131817 17.115164 -26.361311 -13.293399 -326.88108 0 270000 -326.88115 -326.88115 -0.39746547 -0.29429564 -0.38742096 -0.51067982 -326.88115 0 270100 -326.88115 -326.88115 1.0292683 0.33648309 1.5061711 1.2451507 -326.88115 0 270200 -326.88115 -326.88115 0.094614227 0.06166439 0.28335191 -0.061173615 -326.88115 0 270300 -326.88115 -326.88115 -0.013017324 -0.017779173 -0.021427226 0.00015442621 -326.88115 0 270400 -326.88115 -326.88115 0.0014054377 -0.0018184184 -0.0026836035 0.0087183349 -326.88115 0 270435 -326.88115 -326.88115 -0.0051460758 -0.0057876338 -0.0058507194 -0.0037998741 -326.88115 0 Loop time of 0.926914 on 1 procs for 617 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.876955446 -326.881150886 -326.881150886 Force two-norm initial, final = 1.04444 1.32664e-05 Force max component initial, final = 0.977046 7.29475e-06 Final line search alpha, max atom move = 1 7.29475e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74165 | 0.74165 | 0.74165 | 0.0 | 80.01 Neigh | 0.072185 | 0.072185 | 0.072185 | 0.0 | 7.79 Comm | 0.032167 | 0.032167 | 0.032167 | 0.0 | 3.47 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 0.13 Other | | 0.07957 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270435 -326.74067 -326.74067 212.71168 -276.20543 -70.898409 985.23887 -326.74067 0 270500 -326.74662 -326.74662 -0.77799078 -1.867681 11.019337 -11.485629 -326.74662 0 270600 -326.74679 -326.74679 -2.5840837 -6.4946874 8.7684267 -10.02599 -326.74679 0 270700 -326.7468 -326.7468 3.4486431 6.7464406 -0.2144967 3.8139856 -326.7468 0 270800 -326.7468 -326.7468 0.27829897 1.8992082 0.28230886 -1.3466201 -326.7468 0 270900 -326.7468 -326.7468 -0.017957669 0.074281045 -0.061565245 -0.066588806 -326.7468 0 271000 -326.7468 -326.7468 -0.016949669 -0.011295513 -0.030619564 -0.0089339301 -326.7468 0 271100 -326.7468 -326.7468 -0.004544386 0.0253731 -0.018258264 -0.020747994 -326.7468 0 271126 -326.7468 -326.7468 -0.024048235 -0.026779135 -0.020778046 -0.024587525 -326.7468 0 Loop time of 1.03062 on 1 procs for 691 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.740669697 -326.746801845 -326.746801845 Force two-norm initial, final = 1.32703 6.70572e-05 Force max component initial, final = 1.22839 3.34039e-05 Final line search alpha, max atom move = 1 3.34039e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83126 | 0.83126 | 0.83126 | 0.0 | 80.66 Neigh | 0.073215 | 0.073215 | 0.073215 | 0.0 | 7.10 Comm | 0.035366 | 0.035366 | 0.035366 | 0.0 | 3.43 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.001317 | 0.001317 | 0.001317 | 0.0 | 0.13 Other | | 0.08927 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 105 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271126 -326.59576 -326.59576 282.52832 -267.50821 -18.797511 1133.8907 -326.59576 0 271200 -326.60314 -326.60314 8.0059809 7.2082103 7.8770117 8.9327205 -326.60314 0 271300 -326.60328 -326.60328 -0.30240721 0.17115581 0.064641653 -1.1430191 -326.60328 0 271400 -326.60328 -326.60328 0.66837961 1.4128993 0.42809625 0.16414325 -326.60328 0 271500 -326.60329 -326.60329 0.65166891 0.78231958 0.22874606 0.9439411 -326.60329 0 271600 -326.60329 -326.60329 0.0057977099 0.0021767823 0.022732326 -0.0075159789 -326.60329 0 271627 -326.60329 -326.60329 -0.0026869386 -0.0065085177 3.0272238e-05 -0.0015825704 -326.60329 0 Loop time of 0.773042 on 1 procs for 501 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 = -326.595757933 -326.60328508 -326.60328508 Force two-norm initial, final = 1.50488 9.12393e-06 Force max component initial, final = 1.41407 8.12117e-06 Final line search alpha, max atom move = 1 8.12117e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60651 | 0.60651 | 0.60651 | 0.0 | 78.46 Neigh | 0.07154 | 0.07154 | 0.07154 | 0.0 | 9.25 Comm | 0.028606 | 0.028606 | 0.028606 | 0.0 | 3.70 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.13 Other | | 0.06525 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271627 -326.45078 -326.45078 254.21041 -320.96617 -26.297842 1109.8952 -326.45078 0 271700 -326.45797 -326.45797 13.274566 7.282615 0.53972818 32.001355 -326.45797 0 271800 -326.4581 -326.4581 0.054090579 0.90691933 -0.56100828 -0.18363931 -326.4581 0 271900 -326.4581 -326.4581 -0.42423058 -1.378325 -0.80963846 0.91527171 -326.4581 0 272000 -326.4581 -326.4581 0.49635457 -4.0313105 3.9722863 1.548088 -326.4581 0 272100 -326.4581 -326.4581 0.0081115278 0.0026873389 0.011752393 0.0098948516 -326.4581 0 272200 -326.4581 -326.4581 0.0024829786 0.0095895989 -0.0035395032 0.0013988402 -326.4581 0 272242 -326.4581 -326.4581 0.00045065709 0.0047138834 0.0023519365 -0.0057138486 -326.4581 0 Loop time of 0.911254 on 1 procs for 615 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.450784881 -326.458096944 -326.458096944 Force two-norm initial, final = 1.49394 9.73216e-06 Force max component initial, final = 1.38459 7.12688e-06 Final line search alpha, max atom move = 1 7.12688e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74024 | 0.74024 | 0.74024 | 0.0 | 81.23 Neigh | 0.05879 | 0.05879 | 0.05879 | 0.0 | 6.45 Comm | 0.031218 | 0.031218 | 0.031218 | 0.0 | 3.43 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0011837 | 0.0011837 | 0.0011837 | 0.0 | 0.13 Other | | 0.07963 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272242 -326.3119 -326.3119 246.91777 -327.54119 -8.5177082 1076.8122 -326.3119 0 272300 -326.31849 -326.31849 7.5815359 8.8612065 39.71202 -25.828619 -326.31849 0 272400 -326.31863 -326.31863 -1.596784 -0.88784933 -4.0268897 0.12438699 -326.31863 0 272500 -326.31863 -326.31863 -0.62069365 -1.6615798 -0.61072163 0.41022045 -326.31863 0 272600 -326.31863 -326.31863 -0.019790305 -0.0062619838 0.038992865 -0.092101796 -326.31863 0 272700 -326.31863 -326.31863 -0.0069722398 -0.0059076544 -0.0088728828 -0.0061361821 -326.31863 0 272797 -326.31863 -326.31863 3.8626615e-06 2.696492e-05 -7.0416654e-06 -8.3352698e-06 -326.31863 0 Loop time of 0.829895 on 1 procs for 555 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 = -326.311904782 -326.318626517 -326.318626517 Force two-norm initial, final = 1.45392 4.50206e-08 Force max component initial, final = 1.34372 3.3666e-08 Final line search alpha, max atom move = 1 3.3666e-08 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67512 | 0.67512 | 0.67512 | 0.0 | 81.35 Neigh | 0.049127 | 0.049127 | 0.049127 | 0.0 | 5.92 Comm | 0.028104 | 0.028104 | 0.028104 | 0.0 | 3.39 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.13 Other | | 0.0763 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 70 Dangerous builds = 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 : 272797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272797 -326.18524 -326.18524 211.23038 -344.22114 -8.6786553 986.59093 -326.18524 0 272800 -326.1867 -326.1867 -119.32934 155.68225 -1121.7232 608.05291 -326.1867 0 272900 -326.19077 -326.19077 25.676615 61.429779 -10.113174 25.71324 -326.19077 0 273000 -326.19085 -326.19085 2.3110064 2.1299977 2.4286041 2.3744176 -326.19085 0 273100 -326.19086 -326.19086 -0.17531442 -0.57627131 -0.080354613 0.13068266 -326.19086 0 273200 -326.19086 -326.19086 -0.012152816 -0.048862186 0.076081274 -0.063677535 -326.19086 0 273300 -326.19086 -326.19086 -0.00094902958 -0.0026026783 0.00098448557 -0.001228896 -326.19086 0 273400 -326.19086 -326.19086 -0.00063462005 0.0014129967 0.00050180665 -0.0038186635 -326.19086 0 273454 -326.19086 -326.19086 -0.00025343431 -0.0003732101 -0.00016847833 -0.00021861448 -326.19086 0 Loop time of 1.00695 on 1 procs for 657 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.18524426 -326.190857871 -326.190857871 Force two-norm initial, final = 1.3481 6.23303e-07 Force max component initial, final = 1.23151 4.66078e-07 Final line search alpha, max atom move = 1 4.66078e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78888 | 0.78888 | 0.78888 | 0.0 | 78.34 Neigh | 0.09596 | 0.09596 | 0.09596 | 0.0 | 9.53 Comm | 0.035783 | 0.035783 | 0.035783 | 0.0 | 3.55 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.0012679 | 0.0012679 | 0.0012679 | 0.0 | 0.13 Other | | 0.0849 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 138 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273454 -326.07581 -326.07581 164.81682 -346.95764 -15.688826 857.09693 -326.07581 0 273500 -326.07977 -326.07977 35.181461 45.541801 23.08413 36.918454 -326.07977 0 273600 -326.07995 -326.07995 1.5797961 2.810319 -4.5686092 6.4976786 -326.07995 0 273700 -326.07995 -326.07995 -0.10274422 0.068977776 -0.20390022 -0.17331022 -326.07995 0 273756 -326.07995 -326.07995 -0.013319857 -0.0074173747 -0.024172995 -0.0083692022 -326.07995 0 Loop time of 0.484625 on 1 procs for 302 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.075807233 -326.079946624 -326.079946624 Force two-norm initial, final = 1.19129 5.55033e-05 Force max component initial, final = 1.07018 3.01874e-05 Final line search alpha, max atom move = 1 3.01874e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36345 | 0.36345 | 0.36345 | 0.0 | 75.00 Neigh | 0.063342 | 0.063342 | 0.063342 | 0.0 | 13.07 Comm | 0.018055 | 0.018055 | 0.018055 | 0.0 | 3.73 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.12 Other | | 0.03911 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 91 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273756 -325.98566 -325.98566 164.28343 -239.6335 9.7327149 722.75107 -325.98566 0 273800 -325.98846 -325.98846 -7.6038724 94.124632 -39.576332 -77.359916 -325.98846 0 273900 -325.98856 -325.98856 1.0098566 1.5699886 0.92422307 0.53535802 -325.98856 0 274000 -325.98857 -325.98857 -0.023604859 0.090573232 0.053581805 -0.21496961 -325.98857 0 274100 -325.98857 -325.98857 -0.22250287 -0.14729919 -0.2760307 -0.24417873 -325.98857 0 274200 -325.98857 -325.98857 -0.001002038 -0.095411007 -0.079712436 0.17211733 -325.98857 0 274265 -325.98857 -325.98857 0.00029178782 -0.0033962332 -0.0010882191 0.0053598157 -325.98857 0 Loop time of 0.763313 on 1 procs for 509 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.985656484 -325.988566102 -325.988566102 Force two-norm initial, final = 0.982073 1.82948e-05 Force max component initial, final = 0.902635 6.69338e-06 Final line search alpha, max atom move = 1 6.69338e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61145 | 0.61145 | 0.61145 | 0.0 | 80.10 Neigh | 0.058456 | 0.058456 | 0.058456 | 0.0 | 7.66 Comm | 0.026488 | 0.026488 | 0.026488 | 0.0 | 3.47 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.13 Other | | 0.06583 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274265 -325.91642 -325.91642 126.97238 -185.14574 9.9021779 556.16069 -325.91642 0 274300 -325.91804 -325.91804 1.7973792 6.4428383 -3.8805615 2.8298607 -325.91804 0 274400 -325.91814 -325.91814 1.256259 1.8639255 2.2667291 -0.36187766 -325.91814 0 274500 -325.91814 -325.91814 0.084220028 0.32043175 -0.34830364 0.28053198 -325.91814 0 274600 -325.91814 -325.91814 -0.016562628 0.063119364 -0.041746326 -0.071060922 -325.91814 0 274700 -325.91814 -325.91814 -0.00097550642 0.021106055 -0.028458202 0.0044256281 -325.91814 0 274800 -325.91814 -325.91814 0.00023015469 0.00062268537 -0.00031031743 0.00037809613 -325.91814 0 274899 -325.91814 -325.91814 -4.4161377e-05 -3.830727e-05 -5.0014386e-05 -4.4162474e-05 -325.91814 0 Loop time of 0.912795 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.916420163 -325.918136757 -325.918136757 Force two-norm initial, final = 0.755841 9.62053e-08 Force max component initial, final = 0.694733 6.24839e-08 Final line search alpha, max atom move = 1 6.24839e-08 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76197 | 0.76197 | 0.76197 | 0.0 | 83.48 Neigh | 0.037526 | 0.037526 | 0.037526 | 0.0 | 4.11 Comm | 0.030058 | 0.030058 | 0.030058 | 0.0 | 3.29 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.0012064 | 0.0012064 | 0.0012064 | 0.0 | 0.13 Other | | 0.08187 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274899 -325.86957 -325.86957 52.294707 -150.60141 -16.361942 323.84748 -325.86957 0 274900 -325.86962 -325.86962 -40.370847 -46.696142 -16.767841 -57.648559 -325.86962 0 275000 -325.87027 -325.87027 -1.195537 0.029191838 -1.9078593 -1.7079434 -325.87027 0 275100 -325.87027 -325.87027 0.093173978 -0.55390751 0.46855469 0.36487476 -325.87027 0 275200 -325.87027 -325.87027 0.011828914 0.022173058 0.0074917195 0.0058219649 -325.87027 0 275300 -325.87027 -325.87027 -0.00061657627 -0.0013015336 -0.00088872415 0.00034052896 -325.87027 0 275364 -325.87027 -325.87027 -0.00024130815 -0.00012258553 -0.00029565442 -0.00030568452 -325.87027 0 Loop time of 0.684785 on 1 procs for 465 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.869566853 -325.870272091 -325.870272091 Force two-norm initial, final = 0.463256 5.56061e-07 Force max component initial, final = 0.404606 3.81897e-07 Final line search alpha, max atom move = 1 3.81897e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5573 | 0.5573 | 0.5573 | 0.0 | 81.38 Neigh | 0.042949 | 0.042949 | 0.042949 | 0.0 | 6.27 Comm | 0.02331 | 0.02331 | 0.02331 | 0.0 | 3.40 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.13 Other | | 0.06022 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275364 -325.84581 -325.84581 9.8035366 -87.583101 -20.586494 137.5802 -325.84581 0 275400 -325.84595 -325.84595 -2.8133979 -9.0987361 3.4080761 -2.7495337 -325.84595 0 275500 -325.84596 -325.84596 0.46947081 0.69935131 1.2432581 -0.534197 -325.84596 0 275600 -325.84596 -325.84596 0.0038163504 0.0055101668 -0.0047187647 0.010657649 -325.84596 0 275619 -325.84596 -325.84596 -0.0020940005 -0.0059398204 0.00096307431 -0.0013052555 -325.84596 0 Loop time of 0.363986 on 1 procs for 255 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 = -325.845807111 -325.845958161 -325.845958161 Force two-norm initial, final = 0.214019 1.47393e-05 Force max component initial, final = 0.171903 7.42212e-06 Final line search alpha, max atom move = 1 7.42212e-06 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30607 | 0.30607 | 0.30607 | 0.0 | 84.09 Neigh | 0.012529 | 0.012529 | 0.012529 | 0.0 | 3.44 Comm | 0.011905 | 0.011905 | 0.011905 | 0.0 | 3.27 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.13 Other | | 0.03292 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 275619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275619 -325.84543 -325.84543 1.1806923 2.0192148 -1.3778255 2.9006877 -325.84543 0 275700 -325.84545 -325.84545 2.4389852 1.4845238 4.4575161 1.3749157 -325.84545 0 275800 -325.84545 -325.84545 -0.003321798 -0.041595351 0.029526493 0.0021034641 -325.84545 0 275900 -325.84545 -325.84545 0.030379768 0.0606659 0.039956221 -0.0094828182 -325.84545 0 276000 -325.84545 -325.84545 1.1491547e-06 1.0919177e-06 -5.9606405e-05 6.1961952e-05 -325.84545 0 276009 -325.84545 -325.84545 -2.9840894e-06 -0.00054205894 0.00063212726 -9.9020589e-05 -325.84545 0 Loop time of 0.538218 on 1 procs for 390 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.845432879 -325.845447971 -325.845447971 Force two-norm initial, final = 0.018079 1.14716e-06 Force max component initial, final = 0.0063937 7.89849e-07 Final line search alpha, max atom move = 1 7.89849e-07 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46888 | 0.46888 | 0.46888 | 0.0 | 87.12 Neigh | 0.0013833 | 0.0013833 | 0.0013833 | 0.0 | 0.26 Comm | 0.016687 | 0.016687 | 0.016687 | 0.0 | 3.10 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.14 Other | | 0.0504 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276009 -325.86798 -325.86798 -39.502256 65.811858 -4.6177667 -179.70086 -325.86798 0 276100 -325.86818 -325.86818 2.3070354 3.2176811 -1.9863884 5.6898136 -325.86818 0 276200 -325.86818 -325.86818 -0.062215269 -1.3253946 0.23588267 0.90286617 -325.86818 0 276300 -325.86818 -325.86818 -0.014720048 0.13700904 -0.077446798 -0.10372239 -325.86818 0 276400 -325.86818 -325.86818 0.0010179662 0.0012458476 0.00077964091 0.0010284101 -325.86818 0 276500 -325.86818 -325.86818 4.3058162e-06 -2.9887334e-07 3.2353296e-07 1.2892789e-05 -325.86818 0 276528 -325.86818 -325.86818 -1.525881e-07 -4.037986e-06 3.7380429e-06 -1.5782125e-07 -325.86818 0 Loop time of 0.763027 on 1 procs for 519 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.867983274 -325.868183649 -325.868183649 Force two-norm initial, final = 0.247361 7.2072e-09 Force max component initial, final = 0.224538 5.04505e-09 Final line search alpha, max atom move = 1 5.04505e-09 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62609 | 0.62609 | 0.62609 | 0.0 | 82.05 Neigh | 0.041887 | 0.041887 | 0.041887 | 0.0 | 5.49 Comm | 0.026016 | 0.026016 | 0.026016 | 0.0 | 3.41 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.14 Other | | 0.06783 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 60 Dangerous builds = 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 : 276528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276528 -325.91361 -325.91361 -80.01436 166.84532 -48.559494 -358.32891 -325.91361 0 276600 -325.91435 -325.91435 8.379427 8.3326042 6.2875274 10.51815 -325.91435 0 276700 -325.91438 -325.91438 1.7636614 0.32799649 5.7205681 -0.7575804 -325.91438 0 276800 -325.91438 -325.91438 -0.9297056 -2.6310376 0.29623297 -0.45431218 -325.91438 0 276900 -325.91438 -325.91438 -0.30844083 -0.013587466 -0.44700464 -0.46473037 -325.91438 0 276956 -325.91438 -325.91438 0.047372469 0.053510123 0.052490669 0.036116616 -325.91438 0 Loop time of 0.640673 on 1 procs for 428 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.913610395 -325.914381815 -325.914381815 Force two-norm initial, final = 0.512198 0.000114559 Force max component initial, final = 0.447709 6.68408e-05 Final line search alpha, max atom move = 1 6.68408e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51332 | 0.51332 | 0.51332 | 0.0 | 80.12 Neigh | 0.04858 | 0.04858 | 0.04858 | 0.0 | 7.58 Comm | 0.022301 | 0.022301 | 0.022301 | 0.0 | 3.48 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.13 Other | | 0.05556 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 70 Dangerous builds = 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 : 276956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276956 -325.98242 -325.98242 -86.065226 223.06894 -3.095088 -478.16953 -325.98242 0 277000 -325.98385 -325.98385 -67.253568 -53.947024 -61.799425 -86.014256 -325.98385 0 277100 -325.98393 -325.98393 1.2456773 1.6725634 -0.22334255 2.287811 -325.98393 0 277200 -325.98393 -325.98393 -0.67563233 -1.8151275 0.75957676 -0.9713463 -325.98393 0 277300 -325.98393 -325.98393 0.11692177 0.15769043 -0.25149731 0.44457218 -325.98393 0 277400 -325.98393 -325.98393 -0.011866283 -0.0068345753 -0.024202782 -0.0045614935 -325.98393 0 277500 -325.98393 -325.98393 -0.0021688629 -0.0041592317 -0.0050498617 0.0027025048 -325.98393 0 277600 -325.98393 -325.98393 -0.0017217344 -0.0021684978 -0.0019843125 -0.0010123928 -325.98393 0 277672 -325.98393 -325.98393 0.00016157752 0.0001958413 0.00017579747 0.00011309379 -325.98393 0 Loop time of 1.03857 on 1 procs for 716 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.982417873 -325.983927868 -325.983927868 Force two-norm initial, final = 0.681876 4.83376e-07 Force max component initial, final = 0.597354 2.44595e-07 Final line search alpha, max atom move = 1 2.44595e-07 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86127 | 0.86127 | 0.86127 | 0.0 | 82.93 Neigh | 0.048584 | 0.048584 | 0.048584 | 0.0 | 4.68 Comm | 0.034497 | 0.034497 | 0.034497 | 0.0 | 3.32 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0013723 | 0.0013723 | 0.0013723 | 0.0 | 0.13 Other | | 0.09264 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277672 -326.0726 -326.0726 -155.80169 228.89667 -10.953446 -685.34831 -326.0726 0 277700 -326.07518 -326.07518 14.067325 -10.952287 39.665954 13.488309 -326.07518 0 277800 -326.07538 -326.07538 0.051886855 2.107311 -4.3563798 2.4047293 -326.07538 0 277900 -326.07539 -326.07539 1.2052974 2.2852544 1.0240553 0.30658247 -326.07539 0 278000 -326.07539 -326.07539 0.56391444 0.67942523 0.72250486 0.28981322 -326.07539 0 278100 -326.07539 -326.07539 0.5025795 0.42606065 0.35655577 0.72512209 -326.07539 0 278200 -326.07539 -326.07539 0.016241035 0.0017309055 0.027751375 0.019240826 -326.07539 0 278300 -326.07539 -326.07539 3.862492e-06 2.5888355e-06 3.0419207e-06 5.9567198e-06 -326.07539 0 278400 -326.07539 -326.07539 3.7885378e-08 8.0867087e-08 3.4751327e-09 2.9313916e-08 -326.07539 0 278458 -326.07539 -326.07539 9.5775087e-09 -2.1074027e-08 2.2056077e-08 2.7750476e-08 -326.07539 0 Loop time of 1.14906 on 1 procs for 786 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.07259969 -326.075390782 -326.075390782 Force two-norm initial, final = 0.931686 5.61326e-11 Force max component initial, final = 0.856058 3.46649e-11 Final line search alpha, max atom move = 1 3.46649e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94182 | 0.94182 | 0.94182 | 0.0 | 81.96 Neigh | 0.06526 | 0.06526 | 0.06526 | 0.0 | 5.68 Comm | 0.038844 | 0.038844 | 0.038844 | 0.0 | 3.38 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0014949 | 0.0014949 | 0.0014949 | 0.0 | 0.13 Other | | 0.1014 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278458 -326.18236 -326.18236 -118.95486 378.85987 16.477024 -752.20148 -326.18236 0 278500 -326.18612 -326.18612 32.719205 -32.184253 92.853323 37.488545 -326.18612 0 278600 -326.18629 -326.18629 -1.6016096 -0.63568739 -2.0534646 -2.1156768 -326.18629 0 278700 -326.18629 -326.18629 -0.037364196 -0.30861991 0.23450024 -0.037972913 -326.18629 0 278800 -326.18629 -326.18629 0.011707542 0.010865606 0.26292461 -0.23866759 -326.18629 0 278900 -326.18629 -326.18629 -0.0066706072 -0.023163936 -0.0033372544 0.0064893692 -326.18629 0 279000 -326.18629 -326.18629 -5.2367169e-05 -3.5791919e-05 0.00023534007 -0.00035664965 -326.18629 0 279100 -326.18629 -326.18629 -9.4920068e-08 -9.3372948e-07 2.0540302e-07 4.4356625e-07 -326.18629 0 279138 -326.18629 -326.18629 -4.0534008e-07 -4.3862763e-07 -1.576887e-07 -6.1970391e-07 -326.18629 0 Loop time of 1.02509 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.182361518 -326.186294859 -326.186294859 Force two-norm initial, final = 1.08565 1.04297e-09 Force max component initial, final = 0.939359 7.73988e-10 Final line search alpha, max atom move = 1 7.73988e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81307 | 0.81307 | 0.81307 | 0.0 | 79.32 Neigh | 0.08645 | 0.08645 | 0.08645 | 0.0 | 8.43 Comm | 0.036175 | 0.036175 | 0.036175 | 0.0 | 3.53 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.0012984 | 0.0012984 | 0.0012984 | 0.0 | 0.13 Other | | 0.08793 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 125 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279138 -326.30967 -326.30967 -180.23972 338.01854 -2.4065002 -876.3312 -326.30967 0 279200 -326.31458 -326.31458 21.187852 28.531501 24.274873 10.757182 -326.31458 0 279300 -326.3147 -326.3147 2.9395561 3.6198358 0.65312864 4.5457038 -326.3147 0 279400 -326.31471 -326.31471 0.53344004 0.26618907 0.90248041 0.43165063 -326.31471 0 279500 -326.31471 -326.31471 0.094789387 -0.019737012 0.22781867 0.076286501 -326.31471 0 279600 -326.31471 -326.31471 0.011304701 0.0092082442 0.0090353175 0.015670542 -326.31471 0 279700 -326.31471 -326.31471 3.5996662e-05 -0.00016965177 -9.9289422e-05 0.00037693118 -326.31471 0 279800 -326.31471 -326.31471 1.3200686e-05 6.9417405e-06 1.3741809e-05 1.8918507e-05 -326.31471 0 279900 -326.31471 -326.31471 1.8595825e-08 -2.7001754e-07 -1.207268e-07 4.4653182e-07 -326.31471 0 279944 -326.31471 -326.31471 8.3353502e-08 6.6331759e-08 6.5618161e-08 1.1811059e-07 -326.31471 0 Loop time of 1.17363 on 1 procs for 806 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 = -326.309668112 -326.314705531 -326.314705531 Force two-norm initial, final = 1.21356 1.88766e-10 Force max component initial, final = 1.09413 1.47483e-10 Final line search alpha, max atom move = 1 1.47483e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96448 | 0.96448 | 0.96448 | 0.0 | 82.18 Neigh | 0.06214 | 0.06214 | 0.06214 | 0.0 | 5.29 Comm | 0.039982 | 0.039982 | 0.039982 | 0.0 | 3.41 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0016005 | 0.0016005 | 0.0016005 | 0.0 | 0.14 Other | | 0.1052 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279944 -326.44926 -326.44926 -197.50664 348.24362 8.4748021 -949.23833 -326.44926 0 280000 -326.45509 -326.45509 38.26123 41.5914 60.869279 12.32301 -326.45509 0 280100 -326.45529 -326.45529 -8.7017477 -1.2232936 -10.367766 -14.514184 -326.45529 0 280200 -326.45531 -326.45531 -1.0699272 -0.72810043 -1.6246244 -0.85705687 -326.45531 0 280300 -326.45531 -326.45531 -0.08552215 -1.1865654 0.50699662 0.42300235 -326.45531 0 280400 -326.45531 -326.45531 0.0053151363 0.0085600281 0.009061303 -0.0016759221 -326.45531 0 280446 -326.45531 -326.45531 -0.00049566336 -0.010945536 0.0082291462 0.0012293996 -326.45531 0 Loop time of 0.817068 on 1 procs for 502 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 = -326.449259546 -326.455308672 -326.455308672 Force two-norm initial, final = 1.3071 1.72353e-05 Force max component initial, final = 1.18486 1.36555e-05 Final line search alpha, max atom move = 1 1.36555e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59972 | 0.59972 | 0.59972 | 0.0 | 73.40 Neigh | 0.11902 | 0.11902 | 0.11902 | 0.0 | 14.57 Comm | 0.031505 | 0.031505 | 0.031505 | 0.0 | 3.86 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.12 Other | | 0.06571 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 172 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280446 -326.59502 -326.59502 -237.54282 291.56405 22.925291 -1027.1178 -326.59502 0 280500 -326.60172 -326.60172 -0.69724679 -4.9203569 13.179751 -10.351134 -326.60172 0 280600 -326.60192 -326.60192 1.8994848 6.73173 -1.0577109 0.024435107 -326.60192 0 280700 -326.60192 -326.60192 0.43005336 1.6838479 -0.6379393 0.24425153 -326.60192 0 280800 -326.60192 -326.60192 -0.0096055626 -0.26352387 -0.013023009 0.24773019 -326.60192 0 280900 -326.60192 -326.60192 -0.023396394 -0.13081242 0.018693624 0.041929618 -326.60192 0 281000 -326.60192 -326.60192 0.026898838 0.03114966 0.030982708 0.018564147 -326.60192 0 281100 -326.60192 -326.60192 8.8804667e-05 0.00033752797 0.0018851344 -0.0019562483 -326.60192 0 281162 -326.60192 -326.60192 4.2749896e-05 4.1569597e-05 4.6831528e-05 3.9848562e-05 -326.60192 0 Loop time of 1.06477 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.595024805 -326.601924883 -326.601924883 Force two-norm initial, final = 1.37975 4.07224e-07 Force max component initial, final = 1.28172 1.2021e-07 Final line search alpha, max atom move = 1 1.2021e-07 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85554 | 0.85554 | 0.85554 | 0.0 | 80.35 Neigh | 0.077747 | 0.077747 | 0.077747 | 0.0 | 7.30 Comm | 0.037063 | 0.037063 | 0.037063 | 0.0 | 3.48 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0013776 | 0.0013776 | 0.0013776 | 0.0 | 0.13 Other | | 0.09283 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281162 -326.7404 -326.7404 -266.68507 210.62871 43.778058 -1054.462 -326.7404 0 281200 -326.74718 -326.74718 10.350712 -43.16526 45.810665 28.40673 -326.74718 0 281300 -326.74752 -326.74752 -4.988895 -12.937499 2.3237194 -4.3529059 -326.74752 0 281400 -326.74752 -326.74752 2.0923615 6.2146696 1.1177077 -1.0552928 -326.74752 0 281500 -326.74752 -326.74752 0.1719594 -0.080850603 0.46250464 0.13422416 -326.74752 0 281600 -326.74752 -326.74752 -0.026250711 -0.0257679 -0.054851502 0.0018672699 -326.74752 0 281700 -326.74752 -326.74752 -0.028429615 -0.073323988 0.01058977 -0.022554627 -326.74752 0 281800 -326.74752 -326.74752 -0.0024914819 -0.0064483502 0.0022136737 -0.0032397693 -326.74752 0 281858 -326.74752 -326.74752 -0.00025258083 -0.00036320546 0.00030286654 -0.00069740356 -326.74752 0 Loop time of 1.03088 on 1 procs for 696 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 = -326.740398652 -326.747522293 -326.747522293 Force two-norm initial, final = 1.38939 1.37422e-06 Force max component initial, final = 1.31544 8.70146e-07 Final line search alpha, max atom move = 1 8.70146e-07 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83055 | 0.83055 | 0.83055 | 0.0 | 80.57 Neigh | 0.073007 | 0.073007 | 0.073007 | 0.0 | 7.08 Comm | 0.035764 | 0.035764 | 0.035764 | 0.0 | 3.47 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.0013363 | 0.0013363 | 0.0013363 | 0.0 | 0.13 Other | | 0.08999 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281858 -326.87752 -326.87752 -233.68784 183.57091 84.434717 -969.06914 -326.87752 0 281900 -326.88328 -326.88328 -9.4559212 11.2298 -27.492212 -12.105352 -326.88328 0 282000 -326.88365 -326.88365 -10.074248 -5.850094 -14.979901 -9.3927473 -326.88365 0 282100 -326.88366 -326.88366 -1.1324164 -2.0326347 -2.1163919 0.75177749 -326.88366 0 282200 -326.88366 -326.88366 0.069093086 0.12607864 -0.15785839 0.23905901 -326.88366 0 282300 -326.88366 -326.88366 -0.017457768 -0.004416389 -0.025989422 -0.021967494 -326.88366 0 282400 -326.88366 -326.88366 0.015173795 0.0023841673 0.0072423621 0.035894856 -326.88366 0 282436 -326.88366 -326.88366 -0.0039376503 0.018612765 -0.019186048 -0.011239667 -326.88366 0 Loop time of 0.883022 on 1 procs for 578 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.87752272 -326.883658331 -326.883658331 Force two-norm initial, final = 1.27811 3.74567e-05 Force max component initial, final = 1.20852 2.392e-05 Final line search alpha, max atom move = 1 2.392e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70352 | 0.70352 | 0.70352 | 0.0 | 79.67 Neigh | 0.072409 | 0.072409 | 0.072409 | 0.0 | 8.20 Comm | 0.030545 | 0.030545 | 0.030545 | 0.0 | 3.46 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.13 Other | | 0.07524 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282436 -326.99669 -326.99669 -221.85309 58.477313 107.94509 -831.98167 -326.99669 0 282500 -327.00091 -327.00091 11.202189 40.736391 29.107344 -36.237168 -327.00091 0 282600 -327.00122 -327.00122 -29.058375 -40.990889 -28.5206 -17.663636 -327.00122 0 282700 -327.00126 -327.00126 -4.490701 -2.9898594 -9.8128576 -0.66938609 -327.00126 0 282800 -327.00126 -327.00126 0.037863673 0.21963853 -0.029506549 -0.076540963 -327.00126 0 282900 -327.00126 -327.00126 -0.081124191 -0.11102302 -0.1234456 -0.0089039499 -327.00126 0 283000 -327.00126 -327.00126 -0.1017183 0.0068340205 0.034444883 -0.34643381 -327.00126 0 283100 -327.00126 -327.00126 0.0030447437 0.0034813963 0.0059269309 -0.00027409621 -327.00126 0 283200 -327.00126 -327.00126 -8.7067732e-07 1.0436348e-05 2.7232402e-05 -4.0280782e-05 -327.00126 0 283267 -327.00126 -327.00126 -1.9452526e-08 1.6230641e-08 -8.0045724e-08 5.4575069e-09 -327.00126 0 Loop time of 1.34947 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.996687269 -327.001263371 -327.001263371 Force two-norm initial, final = 1.08657 1.05007e-10 Force max component initial, final = 1.03725 9.97667e-11 Final line search alpha, max atom move = 1 9.97667e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99209 | 0.99209 | 0.99209 | 0.0 | 73.52 Neigh | 0.1951 | 0.1951 | 0.1951 | 0.0 | 14.46 Comm | 0.052143 | 0.052143 | 0.052143 | 0.0 | 3.86 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0016124 | 0.0016124 | 0.0016124 | 0.0 | 0.12 Other | | 0.1083 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 284 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283267 -327.08704 -327.08704 -210.52836 -96.858245 106.86046 -641.58731 -327.08704 0 283300 -327.0895 -327.0895 -78.812701 -71.462094 -39.156058 -125.81995 -327.0895 0 283400 -327.08975 -327.08975 -2.7871828 -2.243364 2.1534182 -8.2716027 -327.08975 0 283500 -327.08975 -327.08975 1.5680013 3.7568103 -0.38632044 1.3335141 -327.08975 0 283600 -327.08975 -327.08975 0.40721452 0.0034832697 1.0450714 0.17308887 -327.08975 0 283700 -327.08975 -327.08975 0.015392551 -0.025290604 0.032418796 0.03904946 -327.08975 0 283800 -327.08975 -327.08975 -0.000268233 0.0010633167 0.00019357526 -0.002061591 -327.08975 0 283900 -327.08975 -327.08975 -3.4047379e-06 -1.7643397e-05 -1.0224758e-05 1.7653941e-05 -327.08975 0 284000 -327.08975 -327.08975 -3.6708087e-08 -5.06798e-08 -3.7578329e-07 3.1633883e-07 -327.08975 0 284009 -327.08975 -327.08975 -3.3297249e-07 8.1870386e-08 3.4518e-06 -4.5325878e-06 -327.08975 0 Loop time of 1.07299 on 1 procs for 742 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.087041664 -327.08975256 -327.08975256 Force two-norm initial, final = 0.84851 7.12246e-09 Force max component initial, final = 0.799669 5.64978e-09 Final line search alpha, max atom move = 1 5.64978e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88717 | 0.88717 | 0.88717 | 0.0 | 82.68 Neigh | 0.05224 | 0.05224 | 0.05224 | 0.0 | 4.87 Comm | 0.036002 | 0.036002 | 0.036002 | 0.0 | 3.36 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.03 Modify | 0.0014217 | 0.0014217 | 0.0014217 | 0.0 | 0.13 Other | | 0.09588 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284009 -327.14076 -327.14076 -103.0552 -153.99002 184.06591 -339.24149 -327.14076 0 284100 -327.14161 -327.14161 0.30203927 0.16354124 -0.25660421 0.99918077 -327.14161 0 284200 -327.14161 -327.14161 0.64688419 2.5430146 -0.71958571 0.1172237 -327.14161 0 284300 -327.14161 -327.14161 -0.017987318 -0.0066907682 -0.006595295 -0.040675892 -327.14161 0 284400 -327.14161 -327.14161 0.00037068671 0.016732673 -0.015991584 0.00037097101 -327.14161 0 284500 -327.14161 -327.14161 3.7164664e-08 9.4876468e-07 -9.768436e-07 1.3957291e-07 -327.14161 0 284599 -327.14161 -327.14161 -7.6039943e-09 5.8373114e-09 -2.2066884e-08 -6.5824106e-09 -327.14161 0 Loop time of 0.849877 on 1 procs for 590 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.140759813 -327.141614307 -327.141614307 Force two-norm initial, final = 0.532803 7.10106e-11 Force max component initial, final = 0.422732 2.74912e-11 Final line search alpha, max atom move = 1 2.74912e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70889 | 0.70889 | 0.70889 | 0.0 | 83.41 Neigh | 0.033126 | 0.033126 | 0.033126 | 0.0 | 3.90 Comm | 0.028193 | 0.028193 | 0.028193 | 0.0 | 3.32 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.13 Other | | 0.07838 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 48 Dangerous builds = 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 : 284599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284599 -327.15242 -327.15242 -20.066297 -222.29266 225.57336 -63.47959 -327.15242 0 284600 -327.15246 -327.15246 27.217352 22.304093 14.051701 45.296262 -327.15246 0 284700 -327.15252 -327.15252 1.4322261 -0.56356069 2.7446002 2.1156387 -327.15252 0 284800 -327.15253 -327.15253 -0.74708261 0.29683842 -2.5791496 0.041063361 -327.15253 0 284900 -327.15253 -327.15253 -0.99764739 -1.7756378 -1.4888021 0.2714977 -327.15253 0 285000 -327.15253 -327.15253 -0.099692914 -1.3608898 0.11710946 0.94470164 -327.15253 0 285100 -327.15253 -327.15253 -0.035371713 -0.17481465 0.11787649 -0.049176981 -327.15253 0 285200 -327.15253 -327.15253 -0.12849521 0.38093744 -0.77978807 0.01336502 -327.15253 0 285300 -327.15253 -327.15253 -0.015073212 -0.11148414 0.019510314 0.046754192 -327.15253 0 285400 -327.15253 -327.15253 4.0237622e-05 0.0003545016 -0.0011753278 0.00094153905 -327.15253 0 285500 -327.15253 -327.15253 -4.764224e-07 4.0824934e-06 -4.2512739e-06 -1.2604867e-06 -327.15253 0 285600 -327.15253 -327.15253 -2.6267457e-08 -7.1402181e-08 -6.1857712e-08 5.4457523e-08 -327.15253 0 285700 -327.15253 -327.15253 -2.8931237e-08 -4.6114347e-08 -7.082377e-08 3.0144406e-08 -327.15253 0 285742 -327.15253 -327.15253 -1.5379976e-08 -6.330539e-08 -3.8931171e-08 5.6096633e-08 -327.15253 0 Loop time of 1.57171 on 1 procs for 1143 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.152415423 -327.152526689 -327.152526689 Force two-norm initial, final = 0.403999 1.16372e-10 Force max component initial, final = 0.281059 7.8888e-11 Final line search alpha, max atom move = 1 7.8888e-11 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3635 | 1.3635 | 1.3635 | 0.0 | 86.75 Neigh | 0.0097277 | 0.0097277 | 0.0097277 | 0.0 | 0.62 Comm | 0.049311 | 0.049311 | 0.049311 | 0.0 | 3.14 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.02 Modify | 0.0021768 | 0.0021768 | 0.0021768 | 0.0 | 0.14 Other | | 0.1467 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285742 -327.12613 -327.12613 74.242508 -232.19191 253.84358 201.07585 -327.12613 0 285800 -327.12649 -327.12649 -0.07559155 -5.7408574 -3.4379264 8.9520091 -327.12649 0 285900 -327.12649 -327.12649 0.85974254 -0.34025664 1.6276759 1.2918084 -327.12649 0 286000 -327.12649 -327.12649 0.94786217 1.5502196 2.00113 -0.70776306 -327.12649 0 286100 -327.12649 -327.12649 0.040949912 -0.18068074 0.27751271 0.026017769 -327.12649 0 286200 -327.12649 -327.12649 0.00074306085 -0.0080790287 0.0084557118 0.0018524995 -327.12649 0 286215 -327.12649 -327.12649 -0.0097415545 -0.0086356813 -0.0049725702 -0.015616412 -327.12649 0 Loop time of 0.674936 on 1 procs for 473 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.126126583 -327.126492982 -327.126492982 Force two-norm initial, final = 0.502565 2.3474e-05 Force max component initial, final = 0.316276 1.9457e-05 Final line search alpha, max atom move = 1 1.9457e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56676 | 0.56676 | 0.56676 | 0.0 | 83.97 Neigh | 0.023628 | 0.023628 | 0.023628 | 0.0 | 3.50 Comm | 0.022242 | 0.022242 | 0.022242 | 0.0 | 3.30 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.03 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.13 Other | | 0.06122 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 34 Dangerous builds = 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 : 286215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286215 -327.06904 -327.06904 91.619637 -389.02369 267.44014 396.44246 -327.06904 0 286300 -327.07022 -327.07022 3.5692146 5.000952 2.8682789 2.838413 -327.07022 0 286400 -327.07022 -327.07022 -0.48131458 -1.1155312 0.22532263 -0.55373518 -327.07022 0 286500 -327.07022 -327.07022 -0.46869638 0.30667042 -0.85113167 -0.8616279 -327.07022 0 286600 -327.07022 -327.07022 0.005730154 0.013207742 -0.015853338 0.019836058 -327.07022 0 286700 -327.07022 -327.07022 0.018381915 0.022710521 0.026884913 0.0055503123 -327.07022 0 286800 -327.07022 -327.07022 0.0004000235 0.00023630911 0.00062795071 0.00033581069 -327.07022 0 286900 -327.07022 -327.07022 0.00026237867 0.00034835627 9.9503964e-05 0.00033927579 -327.07022 0 287000 -327.07022 -327.07022 4.8904016e-08 4.4024939e-08 5.5269187e-08 4.7417921e-08 -327.07022 0 287003 -327.07022 -327.07022 4.2515393e-08 3.484187e-08 2.8126011e-09 8.989171e-08 -327.07022 0 Loop time of 1.13278 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.069042221 -327.07021999 -327.07021999 Force two-norm initial, final = 0.781891 1.20391e-10 Force max component initial, final = 0.493985 1.11999e-10 Final line search alpha, max atom move = 1 1.11999e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9567 | 0.9567 | 0.9567 | 0.0 | 84.46 Neigh | 0.034965 | 0.034965 | 0.034965 | 0.0 | 3.09 Comm | 0.036812 | 0.036812 | 0.036812 | 0.0 | 3.25 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.02 Modify | 0.0014918 | 0.0014918 | 0.0014918 | 0.0 | 0.13 Other | | 0.1026 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 50 Dangerous builds = 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 : 287003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287003 -326.9995 -326.9995 135.05311 8.28317 -78.71815 475.59432 -326.9995 0 287100 -327.00098 -327.00098 12.967064 32.356832 -0.21207315 6.7564325 -327.00098 0 287200 -327.00099 -327.00099 0.076648045 0.57430116 -0.3950661 0.050709078 -327.00099 0 287300 -327.00099 -327.00099 -0.0099787606 -0.0090291903 -0.085196744 0.064289653 -327.00099 0 287400 -327.00099 -327.00099 -0.11109788 -0.2338634 -0.00068931364 -0.09874094 -327.00099 0 287500 -327.00099 -327.00099 1.4857272e-06 2.5760378e-06 -2.3493694e-06 4.2305131e-06 -327.00099 0 287573 -327.00099 -327.00099 -8.9408832e-08 -2.579053e-07 -1.8132452e-07 1.7100333e-07 -327.00099 0 Loop time of 0.837846 on 1 procs for 570 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 = -326.999503978 -327.000988397 -327.000988397 Force two-norm initial, final = 0.624932 3.17411e-09 Force max component initial, final = 0.592669 8.66786e-10 Final line search alpha, max atom move = 1 8.66786e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68235 | 0.68235 | 0.68235 | 0.0 | 81.44 Neigh | 0.051543 | 0.051543 | 0.051543 | 0.0 | 6.15 Comm | 0.028756 | 0.028756 | 0.028756 | 0.0 | 3.43 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.13 Other | | 0.07398 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 74 Dangerous builds = 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 : 287573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287573 -326.91113 -326.91113 163.35301 -404.81132 268.46718 626.40317 -326.91113 0 287600 -326.91351 -326.91351 -17.771589 3.8941533 -56.898457 -0.31046402 -326.91351 0 287700 -326.91377 -326.91377 -2.0209176 1.5429211 -6.9782371 -0.6274367 -326.91377 0 287800 -326.91377 -326.91377 -0.052677848 -0.083872134 -0.06987421 -0.0042872014 -326.91377 0 287900 -326.91377 -326.91377 -0.085353562 -0.12061795 -0.05683133 -0.07861141 -326.91377 0 288000 -326.91377 -326.91377 -0.014871941 -0.010992227 -0.024205518 -0.0094180787 -326.91377 0 288100 -326.91377 -326.91377 -4.7633508e-07 1.204665e-06 4.8379032e-06 -7.4715735e-06 -326.91377 0 288200 -326.91377 -326.91377 4.6546961e-08 8.2683399e-08 4.1155706e-08 1.580178e-08 -326.91377 0 288284 -326.91377 -326.91377 3.9234027e-09 -3.5617837e-10 7.5334792e-09 4.5929073e-09 -326.91377 0 Loop time of 1.0269 on 1 procs for 711 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 = -326.911132924 -326.913766269 -326.913766269 Force two-norm initial, final = 1.01353 1.23566e-11 Force max component initial, final = 0.780712 9.38907e-12 Final line search alpha, max atom move = 1 9.38907e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85299 | 0.85299 | 0.85299 | 0.0 | 83.06 Neigh | 0.045868 | 0.045868 | 0.045868 | 0.0 | 4.47 Comm | 0.034336 | 0.034336 | 0.034336 | 0.0 | 3.34 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0013857 | 0.0013857 | 0.0013857 | 0.0 | 0.13 Other | | 0.09211 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 66 Dangerous builds = 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 : 288284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288284 -326.81627 -326.81627 194.58787 -368.33397 262.66833 689.42925 -326.81627 0 288300 -326.81885 -326.81885 -30.869652 -40.534818 -58.442501 6.3683639 -326.81885 0 288400 -326.81934 -326.81934 -1.7030873 4.5553675 -9.4505419 -0.21408731 -326.81934 0 288500 -326.81934 -326.81934 0.37145081 -0.32200697 0.39249908 1.0438603 -326.81934 0 288600 -326.81934 -326.81934 -0.068015964 -0.12384404 -0.19453787 0.11433402 -326.81934 0 288700 -326.81934 -326.81934 0.55714912 0.18189607 0.70674975 0.78280153 -326.81934 0 288800 -326.81934 -326.81934 0.053246726 0.042693398 0.082222535 0.034824246 -326.81934 0 288818 -326.81934 -326.81934 0.0070415354 0.0068160108 0.0041432299 0.010165365 -326.81934 0 Loop time of 0.788379 on 1 procs for 534 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 = -326.8162699 -326.81934393 -326.81934393 Force two-norm initial, final = 1.05719 3.68478e-05 Force max component initial, final = 0.859415 1.26707e-05 Final line search alpha, max atom move = 1 1.26707e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64176 | 0.64176 | 0.64176 | 0.0 | 81.40 Neigh | 0.048964 | 0.048964 | 0.048964 | 0.0 | 6.21 Comm | 0.027061 | 0.027061 | 0.027061 | 0.0 | 3.43 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.13 Other | | 0.06936 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288818 -326.72406 -326.72406 192.41541 -353.57292 213.84154 716.9776 -326.72406 0 288900 -326.72731 -326.72731 -34.031841 -34.536266 -36.41023 -31.149026 -326.72731 0 289000 -326.72734 -326.72734 1.1667602 -1.5598436 0.17702786 4.8830964 -326.72734 0 289100 -326.72735 -326.72735 1.7780038 2.4990574 2.6567629 0.17819117 -326.72735 0 289200 -326.72735 -326.72735 -1.6311264 -0.6849054 1.0907 -5.2991739 -326.72735 0 289300 -326.72735 -326.72735 0.011398511 0.026356193 -0.10357129 0.11141063 -326.72735 0 289400 -326.72735 -326.72735 -0.00059303983 -0.00050156941 -0.00074192245 -0.00053562762 -326.72735 0 289480 -326.72735 -326.72735 3.8388837e-05 0.00012829628 2.7554195e-05 -4.0683965e-05 -326.72735 0 Loop time of 0.983535 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 = -326.724060247 -326.727348068 -326.727348068 Force two-norm initial, final = 1.05984 1.87269e-07 Force max component initial, final = 0.893945 1.60041e-07 Final line search alpha, max atom move = 1 1.60041e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79759 | 0.79759 | 0.79759 | 0.0 | 81.09 Neigh | 0.064442 | 0.064442 | 0.064442 | 0.0 | 6.55 Comm | 0.033769 | 0.033769 | 0.033769 | 0.0 | 3.43 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.0012982 | 0.0012982 | 0.0012982 | 0.0 | 0.13 Other | | 0.08625 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289480 -326.64211 -326.64211 210.76832 -301.48447 232.8986 700.89084 -326.64211 0 289500 -326.64443 -326.64443 -9.616098 -3.859432 -9.5752722 -15.41359 -326.64443 0 289600 -326.64485 -326.64485 -5.1838223 -22.715212 7.9457746 -0.7820301 -326.64485 0 289700 -326.64486 -326.64486 -0.75588243 -0.72929871 -2.3159473 0.77759867 -326.64486 0 289800 -326.64486 -326.64486 0.81526117 0.78296105 0.97095315 0.69186932 -326.64486 0 289900 -326.64486 -326.64486 -0.45911468 -0.50756823 -0.34274971 -0.5270261 -326.64486 0 290000 -326.64486 -326.64486 0.01481917 0.0079938349 0.015844472 0.020619204 -326.64486 0 290100 -326.64486 -326.64486 0.00039558082 0.00039025804 0.00068493113 0.00011155329 -326.64486 0 290200 -326.64486 -326.64486 0.00020037111 -5.996688e-05 0.00047540832 0.00018567188 -326.64486 0 290226 -326.64486 -326.64486 2.2894095e-07 1.7172446e-06 -2.3069182e-07 -7.9972988e-07 -326.64486 0 Loop time of 1.07086 on 1 procs for 746 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.642108391 -326.644857415 -326.644857415 Force two-norm initial, final = 1.01977 1.8766e-08 Force max component initial, final = 0.874105 4.44195e-09 Final line search alpha, max atom move = 1 4.44195e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89386 | 0.89386 | 0.89386 | 0.0 | 83.47 Neigh | 0.043581 | 0.043581 | 0.043581 | 0.0 | 4.07 Comm | 0.035454 | 0.035454 | 0.035454 | 0.0 | 3.31 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.0014234 | 0.0014234 | 0.0014234 | 0.0 | 0.13 Other | | 0.09633 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 62 Dangerous builds = 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 : 290226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290226 -326.57443 -326.57443 119.28307 -268.07567 125.36753 500.55736 -326.57443 0 290300 -326.57598 -326.57598 -6.0235282 -22.382403 -19.601123 23.912942 -326.57598 0 290400 -326.576 -326.576 -0.88700729 -0.042814436 -0.35575833 -2.2624491 -326.576 0 290500 -326.576 -326.576 0.46844637 0.70345695 1.1464697 -0.44458755 -326.576 0 290600 -326.576 -326.576 0.43489989 0.51828006 0.32596019 0.4604594 -326.576 0 290700 -326.576 -326.576 9.2874912e-05 0.00059174003 8.8486147e-05 -0.00040160144 -326.576 0 290745 -326.576 -326.576 -0.00012254661 -0.00032892184 -0.00013734587 9.8627889e-05 -326.576 0 Loop time of 0.757825 on 1 procs for 519 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 = -326.574432431 -326.576000517 -326.576000517 Force two-norm initial, final = 0.746711 5.94206e-07 Force max component initial, final = 0.624408 4.10427e-07 Final line search alpha, max atom move = 1 4.10427e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62336 | 0.62336 | 0.62336 | 0.0 | 82.26 Neigh | 0.040679 | 0.040679 | 0.040679 | 0.0 | 5.37 Comm | 0.025509 | 0.025509 | 0.025509 | 0.0 | 3.37 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.13 Other | | 0.06715 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 58 Dangerous builds = 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 : 290745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290745 -326.52365 -326.52365 55.4873 -255.83942 59.859827 362.44149 -326.52365 0 290800 -326.52444 -326.52444 2.1482176 17.81515 1.2714564 -12.641953 -326.52444 0 290900 -326.52448 -326.52448 0.95166532 1.6282271 1.4905295 -0.26376068 -326.52448 0 291000 -326.52448 -326.52448 -0.2193224 -0.2513645 -0.16610936 -0.24049334 -326.52448 0 291100 -326.52448 -326.52448 -0.0060220328 -0.0059263031 -0.0064566863 -0.005683109 -326.52448 0 291200 -326.52448 -326.52448 3.4792214e-05 0.00043387486 -0.00026879492 -6.0703293e-05 -326.52448 0 291237 -326.52448 -326.52448 1.001741e-08 -6.7295624e-08 1.3512355e-07 -3.7775701e-08 -326.52448 0 Loop time of 0.721868 on 1 procs for 492 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 = -326.523648996 -326.524476442 -326.524476442 Force two-norm initial, final = 0.57293 2.73305e-09 Force max component initial, final = 0.452183 7.08742e-10 Final line search alpha, max atom move = 1 7.08742e-10 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5917 | 0.5917 | 0.5917 | 0.0 | 81.97 Neigh | 0.040529 | 0.040529 | 0.040529 | 0.0 | 5.61 Comm | 0.024512 | 0.024512 | 0.024512 | 0.0 | 3.40 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.13 Other | | 0.06401 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 58 Dangerous builds = 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 : 291237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291237 -326.49208 -326.49208 55.893685 -120.19462 54.434735 233.44094 -326.49208 0 291300 -326.49242 -326.49242 -3.621975 -2.8350506 -5.0696632 -2.9612113 -326.49242 0 291400 -326.49242 -326.49242 1.0280959 0.48941997 1.9332946 0.66157299 -326.49242 0 291500 -326.49242 -326.49242 -0.19897342 -0.049072552 -0.24482043 -0.30302729 -326.49242 0 291600 -326.49242 -326.49242 -7.9416229e-05 0.00080972161 -0.001368021 0.00032005071 -326.49242 0 291623 -326.49242 -326.49242 -0.021456692 -0.029397776 -0.060905814 0.025933514 -326.49242 0 Loop time of 0.56724 on 1 procs for 386 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.492076667 -326.492419793 -326.492419793 Force two-norm initial, final = 0.344539 9.05943e-05 Force max component initial, final = 0.291263 7.59944e-05 Final line search alpha, max atom move = 1 7.59944e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48273 | 0.48273 | 0.48273 | 0.0 | 85.10 Neigh | 0.014096 | 0.014096 | 0.014096 | 0.0 | 2.49 Comm | 0.018217 | 0.018217 | 0.018217 | 0.0 | 3.21 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.13 Other | | 0.05132 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 20 Dangerous builds = 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 : 291623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291623 -326.48057 -326.48057 21.321669 -37.850374 19.415823 82.399559 -326.48057 0 291700 -326.48062 -326.48062 -0.32456034 -1.7668018 0.087974627 0.70514618 -326.48062 0 291800 -326.48062 -326.48062 0.37983001 1.2656641 -0.91843154 0.79225748 -326.48062 0 291900 -326.48062 -326.48062 -0.14375323 0.36072 -0.6175081 -0.1744716 -326.48062 0 292000 -326.48062 -326.48062 -0.075407577 -0.26805778 0.11939779 -0.077562739 -326.48062 0 292100 -326.48062 -326.48062 0.045493009 0.012648645 0.064775605 0.059054779 -326.48062 0 292200 -326.48062 -326.48062 0.00088450071 0.00081509961 0.0012513712 0.00058703129 -326.48062 0 292300 -326.48062 -326.48062 0.0037735371 0.0064083174 0.0039236891 0.0009886048 -326.48062 0 292400 -326.48062 -326.48062 -4.4498222e-08 1.0716989e-07 7.1417979e-08 -3.1208254e-07 -326.48062 0 292412 -326.48062 -326.48062 1.1445902e-07 -6.1004733e-08 1.6915529e-07 2.3522651e-07 -326.48062 0 Loop time of 1.09539 on 1 procs for 789 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.480570283 -326.480621348 -326.480621348 Force two-norm initial, final = 0.119904 3.83431e-10 Force max component initial, final = 0.102816 2.93508e-10 Final line search alpha, max atom move = 1 2.93508e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94582 | 0.94582 | 0.94582 | 0.0 | 86.35 Neigh | 0.011217 | 0.011217 | 0.011217 | 0.0 | 1.02 Comm | 0.034598 | 0.034598 | 0.034598 | 0.0 | 3.16 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0015063 | 0.0015063 | 0.0015063 | 0.0 | 0.14 Other | | 0.102 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292412 -326.48945 -326.48945 -47.48356 23.646233 -45.589543 -120.50737 -326.48945 0 292500 -326.48954 -326.48954 -2.9885608 -1.9068833 -2.5037037 -4.5550954 -326.48954 0 292600 -326.48954 -326.48954 -1.7784513 -0.4581278 -3.9488843 -0.92834182 -326.48954 0 292700 -326.48955 -326.48955 -0.86822126 0.047139438 -4.2102822 1.558479 -326.48955 0 292800 -326.48955 -326.48955 0.0046008839 0.27324544 -0.3192814 0.059838612 -326.48955 0 292900 -326.48955 -326.48955 0.060544949 0.023855231 0.0091666291 0.14861299 -326.48955 0 293000 -326.48955 -326.48955 -0.030991334 0.049153551 -0.45510177 0.31297422 -326.48955 0 293100 -326.48955 -326.48955 -0.010494581 -0.0048927092 -0.035662008 0.0090709755 -326.48955 0 293135 -326.48955 -326.48955 0.055137197 0.061295579 0.053916707 0.050199304 -326.48955 0 Loop time of 1.01344 on 1 procs for 723 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 = -326.489449768 -326.489546469 -326.489546469 Force two-norm initial, final = 0.167565 0.000119815 Force max component initial, final = 0.15037 7.648e-05 Final line search alpha, max atom move = 1 7.648e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86307 | 0.86307 | 0.86307 | 0.0 | 85.16 Neigh | 0.022451 | 0.022451 | 0.022451 | 0.0 | 2.22 Comm | 0.032735 | 0.032735 | 0.032735 | 0.0 | 3.23 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00139 | 0.00139 | 0.00139 | 0.0 | 0.14 Other | | 0.0936 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293135 -326.51997 -326.51997 -17.071835 163.9057 -40.516074 -174.60514 -326.51997 0 293200 -326.52023 -326.52023 1.0713685 1.365361 3.6046151 -1.7558706 -326.52023 0 293300 -326.52023 -326.52023 0.41401121 0.3595244 0.53956701 0.34294222 -326.52023 0 293400 -326.52023 -326.52023 -0.26719085 -0.53137663 -0.34102075 0.070824813 -326.52023 0 293500 -326.52023 -326.52023 0.00048618054 0.0017041625 -0.00097350461 0.00072788373 -326.52023 0 293600 -326.52023 -326.52023 2.9335439e-06 -6.1947693e-07 -2.1484732e-07 9.6349559e-06 -326.52023 0 293601 -326.52023 -326.52023 -5.2380688e-06 8.6506843e-05 4.4077666e-05 -0.00014629872 -326.52023 0 Loop time of 0.683728 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.519972466 -326.52023203 -326.52023203 Force two-norm initial, final = 0.312323 2.23915e-07 Force max component initial, final = 0.217863 1.82553e-07 Final line search alpha, max atom move = 1 1.82553e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5594 | 0.5594 | 0.5594 | 0.0 | 81.82 Neigh | 0.039226 | 0.039226 | 0.039226 | 0.0 | 5.74 Comm | 0.023361 | 0.023361 | 0.023361 | 0.0 | 3.42 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.03 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.14 Other | | 0.06062 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293601 -326.57132 -326.57132 -53.168443 272.3269 -77.643233 -354.18899 -326.57132 0 293700 -326.57213 -326.57213 -2.4339151 -11.39047 20.350681 -16.261956 -326.57213 0 293800 -326.57214 -326.57214 0.054728329 0.23149581 -0.30294692 0.2356361 -326.57214 0 293900 -326.57214 -326.57214 0.023213865 0.087313501 0.043578401 -0.061250307 -326.57214 0 294000 -326.57214 -326.57214 0.025836407 0.058272912 -0.017747614 0.036983922 -326.57214 0 294100 -326.57214 -326.57214 0.0029999617 -0.0022914366 0.0020083142 0.0092830076 -326.57214 0 294200 -326.57214 -326.57214 2.4772126e-05 4.4638864e-05 0.00010710203 -7.7424519e-05 -326.57214 0 294271 -326.57214 -326.57214 -7.8742455e-06 -8.5757954e-06 1.1943548e-06 -1.6241296e-05 -326.57214 0 Loop time of 0.966623 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 = -326.57131988 -326.572139843 -326.572139843 Force two-norm initial, final = 0.579184 2.39095e-08 Force max component initial, final = 0.441925 2.02662e-08 Final line search alpha, max atom move = 1 2.02662e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8027 | 0.8027 | 0.8027 | 0.0 | 83.04 Neigh | 0.043436 | 0.043436 | 0.043436 | 0.0 | 4.49 Comm | 0.032267 | 0.032267 | 0.032267 | 0.0 | 3.34 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.001298 | 0.001298 | 0.001298 | 0.0 | 0.13 Other | | 0.08674 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 62 Dangerous builds = 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 : 294271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294271 -326.64031 -326.64031 -115.97523 260.24702 -122.48883 -485.68386 -326.64031 0 294300 -326.64171 -326.64171 -56.66659 -69.11073 -37.265687 -63.623354 -326.64171 0 294400 -326.64185 -326.64185 -0.16371735 -0.69054512 -0.19323179 0.39262485 -326.64185 0 294500 -326.64185 -326.64185 -0.7223917 0.14368071 -0.72348016 -1.5873756 -326.64185 0 294600 -326.64185 -326.64185 -0.66033823 0.023274449 -0.93875527 -1.0655339 -326.64185 0 294700 -326.64185 -326.64185 -0.032351277 -0.0078334583 -0.04848505 -0.040735322 -326.64185 0 294800 -326.64185 -326.64185 0.00047866777 0.00056996019 0.00068562086 0.00018042224 -326.64185 0 294900 -326.64185 -326.64185 2.6376183e-06 -5.1023143e-06 -8.9590404e-06 2.197421e-05 -326.64185 0 295000 -326.64185 -326.64185 -1.3200494e-07 -1.4412445e-07 -1.417672e-07 -1.1012317e-07 -326.64185 0 295051 -326.64185 -326.64185 1.8179471e-08 -6.5841951e-08 -2.9793886e-08 1.5017425e-07 -326.64185 0 Loop time of 1.12978 on 1 procs for 780 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 = -326.640311023 -326.641847146 -326.641847146 Force two-norm initial, final = 0.724467 2.89969e-10 Force max component initial, final = 0.605947 1.87373e-10 Final line search alpha, max atom move = 1 1.87373e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93459 | 0.93459 | 0.93459 | 0.0 | 82.72 Neigh | 0.054526 | 0.054526 | 0.054526 | 0.0 | 4.83 Comm | 0.037925 | 0.037925 | 0.037925 | 0.0 | 3.36 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.001507 | 0.001507 | 0.001507 | 0.0 | 0.13 Other | | 0.101 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 78 Dangerous builds = 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 : 295051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295051 -326.72208 -326.72208 -135.05906 318.23081 -150.28156 -573.12644 -326.72208 0 295100 -326.72414 -326.72414 -1.0715466 -16.70729 -4.9815553 18.474205 -326.72414 0 295200 -326.72426 -326.72426 -1.649399 -0.86029428 -0.98863706 -3.0992658 -326.72426 0 295300 -326.72427 -326.72427 -1.6303231 -2.2611329 -1.7673318 -0.86250449 -326.72427 0 295400 -326.72427 -326.72427 -1.0775283 -1.058375 -1.4296501 -0.74455987 -326.72427 0 295500 -326.72427 -326.72427 0.0086863686 -0.078660411 0.080922161 0.023797356 -326.72427 0 295579 -326.72427 -326.72427 -0.0041341092 -0.022547947 -0.0018574201 0.01200304 -326.72427 0 Loop time of 0.789721 on 1 procs for 528 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.722078548 -326.724267381 -326.724267381 Force two-norm initial, final = 0.86299 3.42152e-05 Force max component initial, final = 0.71494 2.81169e-05 Final line search alpha, max atom move = 1 2.81169e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63375 | 0.63375 | 0.63375 | 0.0 | 80.25 Neigh | 0.058896 | 0.058896 | 0.058896 | 0.0 | 7.46 Comm | 0.027441 | 0.027441 | 0.027441 | 0.0 | 3.47 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.13 Other | | 0.06847 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295579 -326.81153 -326.81153 -145.20356 361.85114 -174.07422 -623.38759 -326.81153 0 295600 -326.81386 -326.81386 -16.381386 -19.266603 -10.347806 -19.52975 -326.81386 0 295700 -326.81419 -326.81419 3.0680181 -0.57408142 -0.33565595 10.113792 -326.81419 0 295800 -326.81419 -326.81419 1.7114275 1.1071196 2.3932777 1.633885 -326.81419 0 295900 -326.81419 -326.81419 -0.40257573 -1.2001029 -0.14799144 0.14036719 -326.81419 0 296000 -326.81419 -326.81419 0.1170465 0.15946516 0.0093670965 0.18230724 -326.81419 0 296100 -326.81419 -326.81419 -0.088877267 -0.16404474 -0.0068203122 -0.095766753 -326.81419 0 296200 -326.81419 -326.81419 -0.0081382055 0.00577549 0.01156493 -0.041755036 -326.81419 0 296300 -326.81419 -326.81419 0.0026889871 0.0019155605 0.0031911262 0.0029602745 -326.81419 0 296400 -326.81419 -326.81419 1.9546581e-07 -7.3944692e-07 3.0644551e-06 -1.7386107e-06 -326.81419 0 296500 -326.81419 -326.81419 4.2672346e-08 2.8286642e-08 5.9485601e-08 4.0244796e-08 -326.81419 0 296526 -326.81419 -326.81419 -2.168051e-09 4.0967494e-09 -4.9435674e-09 -5.657335e-09 -326.81419 0 Loop time of 1.36945 on 1 procs for 947 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.811534151 -326.814191058 -326.814191058 Force two-norm initial, final = 0.951077 1.32619e-11 Force max component initial, final = 0.77751 7.05681e-12 Final line search alpha, max atom move = 1 7.05681e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1407 | 1.1407 | 1.1407 | 0.0 | 83.30 Neigh | 0.059026 | 0.059026 | 0.059026 | 0.0 | 4.31 Comm | 0.045194 | 0.045194 | 0.045194 | 0.0 | 3.30 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.02 Modify | 0.0018125 | 0.0018125 | 0.0018125 | 0.0 | 0.13 Other | | 0.1224 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296526 -326.90238 -326.90238 -178.97363 346.63521 -243.96159 -639.59452 -326.90238 0 296600 -326.90521 -326.90521 -7.259233 -14.487531 -14.611446 7.3212776 -326.90521 0 296700 -326.90525 -326.90525 -0.08032882 0.26639285 -0.56097031 0.053591008 -326.90525 0 296800 -326.90525 -326.90525 0.19250854 -1.0391544 0.96466188 0.65201815 -326.90525 0 296900 -326.90525 -326.90525 -0.0087018857 0.033425935 -0.09385528 0.034323689 -326.90525 0 297000 -326.90525 -326.90525 0.00053276953 -0.00070546942 0.0020741953 0.00022958272 -326.90525 0 Loop time of 0.701392 on 1 procs for 474 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.902381712 -326.905250555 -326.905250555 Force two-norm initial, final = 0.984048 4.40144e-06 Force max component initial, final = 0.797585 2.58648e-06 Final line search alpha, max atom move = 1 2.58648e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57018 | 0.57018 | 0.57018 | 0.0 | 81.29 Neigh | 0.044851 | 0.044851 | 0.044851 | 0.0 | 6.39 Comm | 0.023979 | 0.023979 | 0.023979 | 0.0 | 3.42 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.13 Other | | 0.06137 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297000 -326.98746 -326.98746 -151.14212 381.15119 -249.861 -584.71657 -326.98746 0 297100 -326.98991 -326.98991 6.882423 19.294337 13.158044 -11.805112 -326.98991 0 297200 -326.98993 -326.98993 0.63148996 0.29910615 0.39161044 1.2037533 -326.98993 0 297300 -326.98993 -326.98993 0.2551403 0.32910052 0.55078441 -0.11446403 -326.98993 0 297400 -326.98993 -326.98993 0.016518856 0.04716926 -0.044002225 0.046389533 -326.98993 0 297500 -326.98993 -326.98993 -0.00036549902 0.00050265417 0.0012441007 -0.0028432519 -326.98993 0 297600 -326.98993 -326.98993 -1.627162e-05 -5.070838e-05 3.210211e-05 -3.0208589e-05 -326.98993 0 297685 -326.98993 -326.98993 -1.9470076e-06 1.1507629e-05 -5.130551e-06 -1.2218101e-05 -326.98993 0 Loop time of 0.997539 on 1 procs for 685 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 = -326.98746244 -326.989929873 -326.989929873 Force two-norm initial, final = 0.94814 2.22039e-08 Force max component initial, final = 0.729002 1.52347e-08 Final line search alpha, max atom move = 1 1.52347e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82252 | 0.82252 | 0.82252 | 0.0 | 82.45 Neigh | 0.051658 | 0.051658 | 0.051658 | 0.0 | 5.18 Comm | 0.033443 | 0.033443 | 0.033443 | 0.0 | 3.35 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.0012944 | 0.0012944 | 0.0012944 | 0.0 | 0.13 Other | | 0.08843 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297685 -327.05752 -327.05752 -126.89021 349.7737 -253.73914 -476.70519 -327.05752 0 297700 -327.05893 -327.05893 27.802588 97.619964 15.637731 -29.849932 -327.05893 0 297800 -327.0592 -327.0592 2.8878584 1.7454692 3.2919524 3.6261537 -327.0592 0 297900 -327.0592 -327.0592 0.42331843 0.11152941 0.12458771 1.0338382 -327.0592 0 298000 -327.0592 -327.0592 -0.12430436 0.090237065 -0.36207183 -0.1010783 -327.0592 0 298100 -327.0592 -327.0592 -0.00016303777 -0.00061421914 0.0011104408 -0.00098533494 -327.0592 0 298200 -327.0592 -327.0592 -6.0328198e-05 -7.5021854e-05 -4.6938512e-05 -5.9024229e-05 -327.0592 0 298237 -327.0592 -327.0592 -9.4940356e-08 -6.1738146e-08 -8.8154096e-08 -1.3492883e-07 -327.0592 0 Loop time of 0.816507 on 1 procs for 552 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 = -327.05751838 -327.059202007 -327.059202007 Force two-norm initial, final = 0.8204 8.03441e-10 Force max component initial, final = 0.594236 2.30009e-10 Final line search alpha, max atom move = 1 2.30009e-10 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67395 | 0.67395 | 0.67395 | 0.0 | 82.54 Neigh | 0.042873 | 0.042873 | 0.042873 | 0.0 | 5.25 Comm | 0.027054 | 0.027054 | 0.027054 | 0.0 | 3.31 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.13 Other | | 0.07137 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298237 -327.10204 -327.10204 -86.479351 246.18306 -203.16863 -302.45249 -327.10204 0 298300 -327.10272 -327.10272 3.3199444 -3.5139971 17.649008 -4.1751776 -327.10272 0 298400 -327.10274 -327.10274 -0.73287757 -3.7105096 -0.35834479 1.8702217 -327.10274 0 298500 -327.10274 -327.10274 -1.1775017 1.7084207 -1.3475631 -3.8933627 -327.10274 0 298600 -327.10274 -327.10274 -0.020740281 0.035312282 -0.089092223 -0.008440901 -327.10274 0 298700 -327.10274 -327.10274 -0.24774479 -0.48731065 0.13954114 -0.39546485 -327.10274 0 298800 -327.10274 -327.10274 -0.019139233 -0.0058329332 -0.030112701 -0.021472064 -327.10274 0 298900 -327.10274 -327.10274 -0.0092809515 -0.0019576495 -0.01825367 -0.0076315354 -327.10274 0 298944 -327.10274 -327.10274 -0.00013509326 -0.0010150947 0.00054953554 6.0279318e-05 -327.10274 0 Loop time of 1.03176 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.102038218 -327.10273891 -327.10273891 Force two-norm initial, final = 0.558954 2.85704e-06 Force max component initial, final = 0.376969 1.2648e-06 Final line search alpha, max atom move = 1 1.2648e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85159 | 0.85159 | 0.85159 | 0.0 | 82.54 Neigh | 0.052506 | 0.052506 | 0.052506 | 0.0 | 5.09 Comm | 0.034532 | 0.034532 | 0.034532 | 0.0 | 3.35 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0013626 | 0.0013626 | 0.0013626 | 0.0 | 0.13 Other | | 0.09159 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298944 -327.11107 -327.11107 -30.118787 157.01177 -181.77338 -65.594753 -327.11107 0 299000 -327.11117 -327.11117 0.34691998 -1.4030607 2.2007134 0.24310725 -327.11117 0 299100 -327.11117 -327.11117 1.5761751 3.0479703 2.1829402 -0.50238508 -327.11117 0 299200 -327.11117 -327.11117 -0.080714069 1.2063489 -0.86747794 -0.58101311 -327.11117 0 299300 -327.11117 -327.11117 0.27375734 1.0062869 0.20110422 -0.3861191 -327.11117 0 299400 -327.11118 -327.11118 -0.010811209 0.040771629 0.019967835 -0.093173091 -327.11118 0 299500 -327.11118 -327.11118 -0.0015935369 -0.0014825196 -0.0017351661 -0.0015629249 -327.11118 0 299502 -327.11118 -327.11118 -0.00059112317 -0.0031516774 0.0058478115 -0.0044695036 -327.11118 0 Loop time of 0.785782 on 1 procs for 558 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 = -327.111074161 -327.111175049 -327.111175049 Force two-norm initial, final = 0.312488 1.00212e-05 Force max component initial, final = 0.226537 7.28863e-06 Final line search alpha, max atom move = 1 7.28863e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67164 | 0.67164 | 0.67164 | 0.0 | 85.47 Neigh | 0.015192 | 0.015192 | 0.015192 | 0.0 | 1.93 Comm | 0.025184 | 0.025184 | 0.025184 | 0.0 | 3.20 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.14 Other | | 0.07252 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 299502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299502 -327.07899 -327.07899 70.024928 138.02148 -146.24596 218.29926 -327.07899 0 299600 -327.07938 -327.07938 -1.0588759 -0.91211779 -1.2241722 -1.0403377 -327.07938 0 299700 -327.07938 -327.07938 1.3372825 1.2209345 0.26556537 2.5253475 -327.07938 0 299800 -327.07938 -327.07938 -0.47829028 -0.38733993 -0.95044579 -0.097085133 -327.07938 0 299900 -327.07938 -327.07938 -0.42355271 -0.38791809 -0.62394245 -0.25879759 -327.07938 0 300000 -327.07938 -327.07938 0.00062362372 0.0036511701 0.0030083414 -0.0047886403 -327.07938 0 300066 -327.07938 -327.07938 7.3458885e-05 0.00036731532 0.00051849009 -0.00066542875 -327.07938 0 Loop time of 0.809992 on 1 procs for 564 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 = -327.078992174 -327.079379268 -327.079379268 Force two-norm initial, final = 0.379655 1.54168e-06 Force max component initial, final = 0.272049 8.2925e-07 Final line search alpha, max atom move = 1 8.2925e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6812 | 0.6812 | 0.6812 | 0.0 | 84.10 Neigh | 0.027677 | 0.027677 | 0.027677 | 0.0 | 3.42 Comm | 0.026558 | 0.026558 | 0.026558 | 0.0 | 3.28 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.0010982 | 0.0010982 | 0.0010982 | 0.0 | 0.14 Other | | 0.07333 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 300066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300066 -327.00777 -327.00777 99.930793 -21.231229 -121.35977 442.38338 -327.00777 0 300100 -327.00912 -327.00912 5.0653291 1.9203359 5.0431282 8.2325233 -327.00912 0 300200 -327.00922 -327.00922 0.019352751 0.37997358 0.06883711 -0.39075244 -327.00922 0 300300 -327.00922 -327.00922 0.078693497 -0.066759299 0.17889989 0.1239399 -327.00922 0 300400 -327.00922 -327.00922 -0.024410282 -0.047183078 -0.051090329 0.02504256 -327.00922 0 300500 -327.00922 -327.00922 -1.8991094e-05 -2.6551401e-05 -3.0336312e-05 -8.5569136e-08 -327.00922 0 300600 -327.00922 -327.00922 2.2860987e-07 -1.0836009e-07 4.123063e-08 7.5295907e-07 -327.00922 0 300645 -327.00922 -327.00922 -5.7918233e-08 -7.9098791e-08 -3.4141543e-08 -6.0514363e-08 -327.00922 0 Loop time of 0.840055 on 1 procs for 579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.00776531 -327.009219811 -327.009219811 Force two-norm initial, final = 0.598506 3.05579e-10 Force max component initial, final = 0.551347 9.85968e-11 Final line search alpha, max atom move = 1 9.85968e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6978 | 0.6978 | 0.6978 | 0.0 | 83.07 Neigh | 0.037397 | 0.037397 | 0.037397 | 0.0 | 4.45 Comm | 0.028003 | 0.028003 | 0.028003 | 0.0 | 3.33 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.0011122 | 0.0011122 | 0.0011122 | 0.0 | 0.13 Other | | 0.07556 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 300645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300645 -326.90364 -326.90364 172.1271 -134.62672 -37.598942 688.60696 -326.90364 0 300700 -326.90701 -326.90701 -0.77732454 -13.589312 10.39217 0.86516812 -326.90701 0 300800 -326.90711 -326.90711 0.6386872 0.84590485 0.99359636 0.076560374 -326.90711 0 300900 -326.90711 -326.90711 -2.6140029 -2.558589 -3.8749611 -1.4084586 -326.90711 0 301000 -326.90711 -326.90711 -0.52635625 -0.59540037 0.22999263 -1.213661 -326.90711 0 301100 -326.90711 -326.90711 0.1044537 0.15291533 -0.056663173 0.21710894 -326.90711 0 301200 -326.90711 -326.90711 0.010873119 0.011095424 0.020499595 0.0010243375 -326.90711 0 301294 -326.90711 -326.90711 0.0014754669 -0.0011550879 0.0011723306 0.0044091579 -326.90711 0 Loop time of 0.957653 on 1 procs for 649 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 = -326.903642835 -326.90710692 -326.90710692 Force two-norm initial, final = 0.914709 6.08259e-06 Force max component initial, final = 0.85831 5.49517e-06 Final line search alpha, max atom move = 1 5.49517e-06 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78242 | 0.78242 | 0.78242 | 0.0 | 81.70 Neigh | 0.055534 | 0.055534 | 0.055534 | 0.0 | 5.80 Comm | 0.032539 | 0.032539 | 0.032539 | 0.0 | 3.40 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 0.13 Other | | 0.08575 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301294 -326.77924 -326.77924 174.17151 -267.6354 -64.608834 854.75876 -326.77924 0 301300 -326.78261 -326.78261 0.45875464 -17.468857 28.383498 -9.5383765 -326.78261 0 301400 -326.78412 -326.78412 -3.574951 -3.8710409 4.9393719 -11.793184 -326.78412 0 301500 -326.78415 -326.78415 0.45232081 0.31179444 0.091984007 0.95318397 -326.78415 0 301600 -326.78415 -326.78415 0.99524475 1.6971145 1.141363 0.14725671 -326.78415 0 301700 -326.78415 -326.78415 -0.32028256 0.18098901 -0.014591355 -1.1272453 -326.78415 0 301800 -326.78415 -326.78415 -0.022892673 -0.017898826 -0.054402628 0.0036234346 -326.78415 0 301900 -326.78415 -326.78415 0.00038727777 0.00041023149 0.00073571451 1.5887293e-05 -326.78415 0 301963 -326.78415 -326.78415 -3.3561626e-05 -5.3541723e-05 -3.9371765e-06 -4.3205979e-05 -326.78415 0 Loop time of 1.00834 on 1 procs for 669 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.779239368 -326.784152089 -326.784152089 Force two-norm initial, final = 1.16481 1.01996e-07 Force max component initial, final = 1.06564 6.67791e-08 Final line search alpha, max atom move = 1 6.67791e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80682 | 0.80682 | 0.80682 | 0.0 | 80.02 Neigh | 0.078596 | 0.078596 | 0.078596 | 0.0 | 7.79 Comm | 0.034873 | 0.034873 | 0.034873 | 0.0 | 3.46 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.13 Other | | 0.08659 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301963 -326.6422 -326.6422 266.70194 -274.13001 8.7743886 1065.4614 -326.6422 0 302000 -326.64846 -326.64846 1.1166811 -12.550679 -135.76115 151.66188 -326.64846 0 302100 -326.64893 -326.64893 -13.096085 -6.325114 -15.82037 -17.142772 -326.64893 0 302200 -326.64894 -326.64894 1.4404686 -0.10800711 1.2454146 3.1839982 -326.64894 0 302300 -326.64894 -326.64894 -1.1235647 -2.4555013 1.5223144 -2.4375071 -326.64894 0 302400 -326.64894 -326.64894 -0.18222358 -0.074361961 -0.30955123 -0.16275756 -326.64894 0 302500 -326.64894 -326.64894 0.0010761918 0.00095511251 0.0015171402 0.00075632272 -326.64894 0 302600 -326.64894 -326.64894 4.59464e-06 3.5335281e-05 -2.9397329e-05 7.8459685e-06 -326.64894 0 302678 -326.64894 -326.64894 -9.3150864e-09 6.5546132e-08 -1.0798922e-07 1.4497829e-08 -326.64894 0 Loop time of 1.11046 on 1 procs for 715 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.642203299 -326.64894408 -326.64894408 Force two-norm initial, final = 1.42041 2.02318e-09 Force max component initial, final = 1.32859 5.83039e-10 Final line search alpha, max atom move = 1 5.83039e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86167 | 0.86167 | 0.86167 | 0.0 | 77.60 Neigh | 0.11356 | 0.11356 | 0.11356 | 0.0 | 10.23 Comm | 0.040561 | 0.040561 | 0.040561 | 0.0 | 3.65 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0014458 | 0.0014458 | 0.0014458 | 0.0 | 0.13 Other | | 0.09301 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 162 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302678 -326.50381 -326.50381 240.83449 -328.51876 -1.8361769 1052.8584 -326.50381 0 302700 -326.50976 -326.50976 -56.425746 -38.624349 74.062356 -204.71524 -326.50976 0 302800 -326.51045 -326.51045 -3.5493382 -6.0195715 7.9995693 -12.628012 -326.51045 0 302900 -326.51047 -326.51047 -0.95483055 -0.91729449 -2.6553414 0.70814422 -326.51047 0 303000 -326.51047 -326.51047 -0.81099144 -1.0475547 -0.67665932 -0.7087603 -326.51047 0 303100 -326.51047 -326.51047 -0.0097205286 0.0051862764 0.10890826 -0.14325613 -326.51047 0 303149 -326.51047 -326.51047 -0.014102926 -0.02200339 -0.022459158 0.0021537707 -326.51047 0 Loop time of 0.724617 on 1 procs for 471 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 = -326.50380841 -326.510472588 -326.510472588 Force two-norm initial, final = 1.42542 7.16193e-05 Force max component initial, final = 1.31331 2.80209e-05 Final line search alpha, max atom move = 1 2.80209e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56691 | 0.56691 | 0.56691 | 0.0 | 78.24 Neigh | 0.069917 | 0.069917 | 0.069917 | 0.0 | 9.65 Comm | 0.025812 | 0.025812 | 0.025812 | 0.0 | 3.56 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.12 Other | | 0.06094 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303149 -326.3696 -326.3696 236.82615 -335.39215 12.795889 1033.0747 -326.3696 0 303200 -326.37566 -326.37566 -38.232387 -5.1058661 -116.81482 7.2235231 -326.37566 0 303300 -326.37585 -326.37585 0.020112025 4.403965 -2.0732301 -2.2703988 -326.37585 0 303400 -326.37586 -326.37586 -2.9136528 -1.5185542 -1.0149124 -6.2074917 -326.37586 0 303500 -326.37586 -326.37586 -0.77734715 -0.82245719 -0.43762902 -1.0719552 -326.37586 0 303600 -326.37586 -326.37586 0.17259966 0.28649134 0.22935637 0.0019512854 -326.37586 0 303700 -326.37586 -326.37586 0.035510489 0.037256368 0.048541244 0.020733855 -326.37586 0 303800 -326.37586 -326.37586 0.075209967 0.1218933 0.1242177 -0.020481095 -326.37586 0 303851 -326.37586 -326.37586 -0.0094498162 -0.0042880496 -0.010367301 -0.013694098 -326.37586 0 Loop time of 1.03672 on 1 procs for 702 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.369600741 -326.37586361 -326.37586361 Force two-norm initial, final = 1.40281 3.28567e-05 Force max component initial, final = 1.289 1.70843e-05 Final line search alpha, max atom move = 1 1.70843e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84263 | 0.84263 | 0.84263 | 0.0 | 81.28 Neigh | 0.06682 | 0.06682 | 0.06682 | 0.0 | 6.45 Comm | 0.035326 | 0.035326 | 0.035326 | 0.0 | 3.41 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.0013516 | 0.0013516 | 0.0013516 | 0.0 | 0.13 Other | | 0.09043 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303851 -326.24623 -326.24623 220.70511 -319.64299 21.258393 960.49991 -326.24623 0 303900 -326.25131 -326.25131 -49.501417 41.707064 -93.472888 -96.738425 -326.25131 0 304000 -326.25154 -326.25154 1.5495967 2.8529285 1.4366712 0.35919043 -326.25154 0 304100 -326.25155 -326.25155 0.029562439 -2.5335951 2.069014 0.55326842 -326.25155 0 304200 -326.25155 -326.25155 0.52145349 -1.6335768 1.603501 1.5944362 -326.25155 0 304300 -326.25155 -326.25155 -0.29137556 -0.31050002 -0.56913957 0.0055129247 -326.25155 0 304400 -326.25155 -326.25155 0.057427422 0.10768342 0.044163746 0.020435095 -326.25155 0 304500 -326.25155 -326.25155 -0.011505405 -0.014719925 -0.022106452 0.0023101622 -326.25155 0 304600 -326.25155 -326.25155 0.00046495 0.001117125 0.0020221784 -0.0017444534 -326.25155 0 304700 -326.25155 -326.25155 6.2737268e-09 4.3716303e-09 9.8109582e-10 1.3468454e-08 -326.25155 0 304762 -326.25155 -326.25155 9.4899961e-08 9.2827651e-08 9.6550933e-08 9.5321299e-08 -326.25155 0 Loop time of 1.35694 on 1 procs for 911 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 = -326.246234536 -326.251547149 -326.251547149 Force two-norm initial, final = 1.30684 2.05537e-10 Force max component initial, final = 1.19879 1.20528e-10 Final line search alpha, max atom move = 1 1.20528e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0942 | 1.0942 | 1.0942 | 0.0 | 80.64 Neigh | 0.096641 | 0.096641 | 0.096641 | 0.0 | 7.12 Comm | 0.046736 | 0.046736 | 0.046736 | 0.0 | 3.44 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.0017476 | 0.0017476 | 0.0017476 | 0.0 | 0.13 Other | | 0.1174 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 139 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304762 -326.13867 -326.13867 160.37978 -351.33005 -0.76218231 833.23156 -326.13867 0 304800 -326.14245 -326.14245 -6.8754881 -18.439071 -3.5119286 1.3245356 -326.14245 0 304900 -326.14262 -326.14262 -0.63138046 -0.29990813 -1.6368906 0.04265732 -326.14262 0 305000 -326.14263 -326.14263 -0.73381213 -0.90283189 -0.19021243 -1.1083921 -326.14263 0 305100 -326.14263 -326.14263 -0.017403668 -0.1366031 0.13835003 -0.053957927 -326.14263 0 305200 -326.14263 -326.14263 -0.0088934771 0.066488939 -0.070800977 -0.022368394 -326.14263 0 305231 -326.14263 -326.14263 0.00012274528 -0.0020389075 -0.0028401602 0.0052473036 -326.14263 0 Loop time of 0.710854 on 1 procs for 469 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.138670563 -326.142626373 -326.142626373 Force two-norm initial, final = 1.16462 9.27209e-06 Force max component initial, final = 1.04024 6.55013e-06 Final line search alpha, max atom move = 1 6.55013e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56433 | 0.56433 | 0.56433 | 0.0 | 79.39 Neigh | 0.05995 | 0.05995 | 0.05995 | 0.0 | 8.43 Comm | 0.024885 | 0.024885 | 0.024885 | 0.0 | 3.50 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.13 Other | | 0.06066 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305231 -326.05013 -326.05013 160.41724 -244.98509 21.524947 704.71185 -326.05013 0 305300 -326.05288 -326.05288 7.0835758 -9.2189538 51.483783 -21.014102 -326.05288 0 305400 -326.05292 -326.05292 -0.05787812 -0.14558065 -0.30538762 0.27733391 -326.05292 0 305500 -326.05292 -326.05292 0.26342217 -0.42113895 0.69748868 0.5139168 -326.05292 0 305600 -326.05292 -326.05292 0.00023005346 -0.0022633744 -0.0028645379 0.0058180727 -326.05292 0 305700 -326.05292 -326.05292 1.3910013e-05 6.6494414e-05 1.2563421e-05 -3.7327796e-05 -326.05292 0 305800 -326.05292 -326.05292 4.5346509e-08 4.007785e-08 3.5548511e-08 6.0413165e-08 -326.05292 0 305900 -326.05292 -326.05292 1.4583501e-08 4.3144861e-09 1.403825e-08 2.5397768e-08 -326.05292 0 305944 -326.05292 -326.05292 -7.9669084e-10 1.5217764e-09 3.16101e-09 -7.0728589e-09 -326.05292 0 Loop time of 1.04213 on 1 procs for 713 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.050129813 -326.052924502 -326.052924502 Force two-norm initial, final = 0.962419 1.08176e-11 Force max component initial, final = 0.879977 8.83132e-12 Final line search alpha, max atom move = 1 8.83132e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86174 | 0.86174 | 0.86174 | 0.0 | 82.69 Neigh | 0.050287 | 0.050287 | 0.050287 | 0.0 | 4.83 Comm | 0.034903 | 0.034903 | 0.034903 | 0.0 | 3.35 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.0013816 | 0.0013816 | 0.0013816 | 0.0 | 0.13 Other | | 0.09359 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305944 -325.98204 -325.98204 124.17406 -189.05583 18.573947 543.00406 -325.98204 0 306000 -325.98364 -325.98364 -4.2057716 -28.993292 -7.1636983 23.539676 -325.98364 0 306100 -325.98369 -325.98369 0.33918787 -0.38486292 0.056177687 1.3462488 -325.98369 0 306200 -325.98369 -325.98369 -0.11476115 -0.079983241 0.9483247 -1.2126249 -325.98369 0 306300 -325.98369 -325.98369 -0.12107969 -0.99671771 0.80787258 -0.17439393 -325.98369 0 306400 -325.98369 -325.98369 -0.052220083 -0.06435086 -0.011056236 -0.081253152 -325.98369 0 306482 -325.98369 -325.98369 -0.0024875947 -0.00025813424 -0.0020558686 -0.0051487813 -325.98369 0 Loop time of 0.801695 on 1 procs for 538 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.98204038 -325.983693558 -325.983693558 Force two-norm initial, final = 0.741578 7.04616e-06 Force max component initial, final = 0.678194 6.43036e-06 Final line search alpha, max atom move = 1 6.43036e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64995 | 0.64995 | 0.64995 | 0.0 | 81.07 Neigh | 0.053226 | 0.053226 | 0.053226 | 0.0 | 6.64 Comm | 0.027423 | 0.027423 | 0.027423 | 0.0 | 3.42 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.13 Other | | 0.06992 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 76 Dangerous builds = 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 : 306482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306482 -325.93568 -325.93568 51.083046 -152.15735 -10.8704 316.27689 -325.93568 0 306500 -325.93628 -325.93628 -1.6953003 -3.2321376 1.3702355 -3.223999 -325.93628 0 306600 -325.93636 -325.93636 -0.65133719 -0.45444749 -0.66041803 -0.83914606 -325.93636 0 306700 -325.93636 -325.93636 -0.69182224 -0.60060628 -1.2552792 -0.2195813 -325.93636 0 306800 -325.93636 -325.93636 -0.838855 -0.87914898 -1.0632168 -0.57419917 -325.93636 0 306900 -325.93636 -325.93636 0.2616404 -0.063173741 0.44138516 0.40670978 -325.93636 0 307000 -325.93636 -325.93636 0.0016618077 -0.00022718107 0.0014708856 0.0037417185 -325.93636 0 307100 -325.93636 -325.93636 0.00089301683 0.0010667749 0.00050245641 0.0011098192 -325.93636 0 307122 -325.93636 -325.93636 0.00014537556 0.00033757782 0.00012139259 -2.2843736e-05 -325.93636 0 Loop time of 0.922887 on 1 procs for 640 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.935680801 -325.936359608 -325.936359608 Force two-norm initial, final = 0.454875 4.89754e-07 Force max component initial, final = 0.395085 4.21756e-07 Final line search alpha, max atom move = 1 4.21756e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77313 | 0.77313 | 0.77313 | 0.0 | 83.77 Neigh | 0.034572 | 0.034572 | 0.034572 | 0.0 | 3.75 Comm | 0.030442 | 0.030442 | 0.030442 | 0.0 | 3.30 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.0012436 | 0.0012436 | 0.0012436 | 0.0 | 0.13 Other | | 0.0833 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 50 Dangerous builds = 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 : 307122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307122 -325.91219 -325.91219 9.2466788 -87.425741 -18.025035 133.19081 -325.91219 0 307200 -325.91238 -325.91238 2.0293789 2.5057328 2.7872615 0.79514238 -325.91238 0 307300 -325.91238 -325.91238 -0.24693048 -0.72035249 -0.11991643 0.099477482 -325.91238 0 307400 -325.91238 -325.91238 0.018017903 0.051013295 -0.092939321 0.095979735 -325.91238 0 307500 -325.91238 -325.91238 0.038740589 0.066165192 -0.064152796 0.11420937 -325.91238 0 307600 -325.91238 -325.91238 0.003790087 0.0030279541 0.0063120284 0.0020302785 -325.91238 0 307606 -325.91238 -325.91238 0.0025509591 0.014206842 -0.0072919872 0.00073802265 -325.91238 0 Loop time of 0.691073 on 1 procs for 484 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.912193758 -325.912384625 -325.912384625 Force two-norm initial, final = 0.208703 2.01121e-05 Force max component initial, final = 0.166392 1.77498e-05 Final line search alpha, max atom move = 1 1.77498e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58059 | 0.58059 | 0.58059 | 0.0 | 84.01 Neigh | 0.023693 | 0.023693 | 0.023693 | 0.0 | 3.43 Comm | 0.022711 | 0.022711 | 0.022711 | 0.0 | 3.29 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.14 Other | | 0.06299 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307606 -325.91225 -325.91225 -33.273634 -21.40151 -25.851942 -52.567452 -325.91225 0 307700 -325.91226 -325.91226 -0.42422313 2.4839657 -3.1579557 -0.59867936 -325.91226 0 307800 -325.91226 -325.91226 0.54815541 0.76340737 0.67297133 0.20808753 -325.91226 0 307900 -325.91226 -325.91226 -0.090836959 0.1628841 0.0716404 -0.50703537 -325.91226 0 308000 -325.91226 -325.91226 0.014478082 0.027189802 0.024443375 -0.0081989296 -325.91226 0 308100 -325.91226 -325.91226 0.00010762613 7.9774516e-05 0.0001141609 0.00012894299 -325.91226 0 308133 -325.91226 -325.91226 -4.2480097e-05 -3.4453483e-05 -0.0001453513 5.2364497e-05 -325.91226 0 Loop time of 0.729779 on 1 procs for 527 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 = -325.91224685 -325.912259338 -325.912259338 Force two-norm initial, final = 0.079359 2.19326e-07 Force max component initial, final = 0.0656749 1.81589e-07 Final line search alpha, max atom move = 1 1.81589e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63158 | 0.63158 | 0.63158 | 0.0 | 86.54 Neigh | 0.0055325 | 0.0055325 | 0.0055325 | 0.0 | 0.76 Comm | 0.023 | 0.023 | 0.023 | 0.0 | 3.15 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.14 Other | | 0.06854 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 8 Dangerous builds = 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 : 308133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308133 -325.93504 -325.93504 -39.722394 68.636421 -7.5830188 -180.22059 -325.93504 0 308200 -325.93523 -325.93523 0.25669257 1.532954 -3.8597568 3.0968805 -325.93523 0 308300 -325.93524 -325.93524 0.0200328 3.9467583 -1.0997095 -2.7869503 -325.93524 0 308400 -325.93524 -325.93524 -1.6540927 -1.5034887 -2.2688005 -1.189989 -325.93524 0 308500 -325.93524 -325.93524 0.47004265 0.3004114 0.47786858 0.63184798 -325.93524 0 308600 -325.93524 -325.93524 0.0036152561 0.0038484953 0.0045775864 0.0024196867 -325.93524 0 308645 -325.93524 -325.93524 -0.00065640504 -0.0011107275 -0.00020025259 -0.00065823507 -325.93524 0 Loop time of 0.741594 on 1 procs for 512 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 = -325.935039396 -325.935242007 -325.935242007 Force two-norm initial, final = 0.249304 1.79382e-06 Force max component initial, final = 0.22515 1.38751e-06 Final line search alpha, max atom move = 1 1.38751e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61564 | 0.61564 | 0.61564 | 0.0 | 83.02 Neigh | 0.033262 | 0.033262 | 0.033262 | 0.0 | 4.49 Comm | 0.024695 | 0.024695 | 0.024695 | 0.0 | 3.33 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.14 Other | | 0.06684 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308645 -325.98071 -325.98071 -45.864537 171.35194 -5.2386921 -303.70686 -325.98071 0 308700 -325.98133 -325.98133 -0.24070836 -4.3940535 -0.85439516 4.5263236 -325.98133 0 308800 -325.98134 -325.98134 0.40341391 1.8883198 2.2877527 -2.9658307 -325.98134 0 308900 -325.98134 -325.98134 0.093017298 -0.48700472 0.64337299 0.12268362 -325.98134 0 309000 -325.98134 -325.98134 -0.25401056 -0.31274041 -0.34525925 -0.10403202 -325.98134 0 309100 -325.98134 -325.98134 -0.00052666173 -0.0036578256 0.00088618975 0.0011916506 -325.98134 0 309156 -325.98134 -325.98134 -3.2690864e-06 1.9968752e-05 -2.360176e-05 -6.1742507e-06 -325.98134 0 Loop time of 0.741057 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 = -325.980708134 -325.981342873 -325.981342873 Force two-norm initial, final = 0.450905 8.44701e-08 Force max component initial, final = 0.3794 2.94829e-08 Final line search alpha, max atom move = 1 2.94829e-08 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62511 | 0.62511 | 0.62511 | 0.0 | 84.35 Neigh | 0.023713 | 0.023713 | 0.023713 | 0.0 | 3.20 Comm | 0.02408 | 0.02408 | 0.02408 | 0.0 | 3.25 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.14 Other | | 0.06699 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 309156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309156 -326.04858 -326.04858 -84.122283 226.97459 -10.104207 -469.23723 -326.04858 0 309200 -326.04997 -326.04997 6.8398216 1.483295 7.6402378 11.395932 -326.04997 0 309300 -326.05004 -326.05004 1.2121791 -2.1620861 -2.6955726 8.4941959 -326.05004 0 309400 -326.05006 -326.05006 1.2948347 -0.25371535 0.10897849 4.0292411 -326.05006 0 309500 -326.05006 -326.05006 -0.03343881 -0.27826188 0.4748058 -0.29686035 -326.05006 0 309600 -326.05006 -326.05006 -0.03820385 -0.0048851531 -0.069354511 -0.040371886 -326.05006 0 309700 -326.05006 -326.05006 -0.00045335445 0.00076513269 -0.0022652202 0.00014002417 -326.05006 0 309800 -326.05006 -326.05006 0.0018839357 0.0019539654 0.0016614587 0.0020363831 -326.05006 0 309900 -326.05006 -326.05006 9.4551854e-07 -7.0045088e-06 8.8315306e-06 1.0095339e-06 -326.05006 0 310000 -326.05006 -326.05006 -3.0276657e-08 -2.3993401e-08 -3.2031553e-08 -3.4805017e-08 -326.05006 0 310036 -326.05006 -326.05006 2.4947632e-09 4.3362241e-09 1.0754871e-09 2.0725783e-09 -326.05006 0 Loop time of 1.24529 on 1 procs for 880 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 = -326.048582793 -326.050056529 -326.050056529 Force two-norm initial, final = 0.673624 8.88934e-12 Force max component initial, final = 0.586142 5.41521e-12 Final line search alpha, max atom move = 1 5.41521e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0515 | 1.0515 | 1.0515 | 0.0 | 84.44 Neigh | 0.03751 | 0.03751 | 0.03751 | 0.0 | 3.01 Comm | 0.04056 | 0.04056 | 0.04056 | 0.0 | 3.26 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.02 Modify | 0.001694 | 0.001694 | 0.001694 | 0.0 | 0.14 Other | | 0.1138 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 54 Dangerous builds = 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 : 310036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310036 -326.1373 -326.1373 -169.4458 265.53909 -58.779796 -715.0967 -326.1373 0 310100 -326.14015 -326.14015 25.979257 -47.499765 30.145179 95.292357 -326.14015 0 310200 -326.14027 -326.14027 -0.090805902 -5.4908536 -3.6129438 8.8313797 -326.14027 0 310300 -326.14028 -326.14028 -0.37375308 0.35388551 0.17266252 -1.6478073 -326.14028 0 310400 -326.14028 -326.14028 0.020672001 0.054419618 0.030415099 -0.022818714 -326.14028 0 310500 -326.14028 -326.14028 -0.00057395301 -0.0029085865 -0.0077201857 0.0089069132 -326.14028 0 310553 -326.14028 -326.14028 -0.036504012 -0.051949421 -0.015504061 -0.042058554 -326.14028 0 Loop time of 0.782291 on 1 procs for 517 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.13729554 -326.140277476 -326.140277476 Force two-norm initial, final = 0.982681 8.64555e-05 Force max component initial, final = 0.893139 6.48557e-05 Final line search alpha, max atom move = 1 6.48557e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61943 | 0.61943 | 0.61943 | 0.0 | 79.18 Neigh | 0.066573 | 0.066573 | 0.066573 | 0.0 | 8.51 Comm | 0.027798 | 0.027798 | 0.027798 | 0.0 | 3.55 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.12 Other | | 0.06737 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310553 -326.24607 -326.24607 -150.03724 336.43501 0.34584951 -786.8926 -326.24607 0 310600 -326.24966 -326.24966 3.194678 -11.802212 -6.5017183 27.887965 -326.24966 0 310700 -326.24988 -326.24988 -1.7428256 0.83043287 -2.5883763 -3.4705334 -326.24988 0 310800 -326.24988 -326.24988 0.18813041 -0.095063946 0.060659727 0.59879546 -326.24988 0 310900 -326.24988 -326.24988 0.1506309 -0.096240487 0.62686961 -0.07873641 -326.24988 0 310923 -326.24988 -326.24988 0.0076309581 0.0097952382 0.013984641 -0.00088700479 -326.24988 0 Loop time of 0.592035 on 1 procs for 370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.246071541 -326.249883414 -326.249883414 Force two-norm initial, final = 1.10177 2.99477e-05 Force max component initial, final = 0.982534 1.7459e-05 Final line search alpha, max atom move = 1 1.7459e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44751 | 0.44751 | 0.44751 | 0.0 | 75.59 Neigh | 0.073145 | 0.073145 | 0.073145 | 0.0 | 12.35 Comm | 0.021984 | 0.021984 | 0.021984 | 0.0 | 3.71 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.12 Other | | 0.04855 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310923 -326.37031 -326.37031 -173.86455 347.61808 -19.327252 -849.88447 -326.37031 0 311000 -326.375 -326.375 1.0633988 14.182986 3.6657649 -14.658554 -326.375 0 311100 -326.37509 -326.37509 -1.5152142 -0.82795927 -0.73178428 -2.9858989 -326.37509 0 311200 -326.3751 -326.3751 -4.4252111 -3.564536 -2.4029657 -7.3081315 -326.3751 0 311300 -326.3751 -326.3751 0.0012126453 0.007312303 0.0059335277 -0.0096078948 -326.3751 0 311400 -326.3751 -326.3751 0.0013171906 0.00035685228 0.0044875933 -0.00089287395 -326.3751 0 311500 -326.3751 -326.3751 1.2224018e-05 2.2254752e-05 4.1999642e-05 -2.758234e-05 -326.3751 0 311600 -326.3751 -326.3751 1.4949959e-06 -4.1002942e-07 2.9114424e-06 1.9835745e-06 -326.3751 0 311700 -326.3751 -326.3751 2.3785768e-07 7.3314036e-08 3.9462294e-07 2.4563606e-07 -326.3751 0 311784 -326.3751 -326.3751 1.0202131e-09 -7.4765068e-10 1.6122901e-09 2.1959997e-09 -326.3751 0 Loop time of 1.25664 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.370305982 -326.375101489 -326.375101489 Force two-norm initial, final = 1.18635 4.57519e-12 Force max component initial, final = 1.06096 2.74174e-12 Final line search alpha, max atom move = 1 2.74174e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.034 | 1.034 | 1.034 | 0.0 | 82.28 Neigh | 0.064984 | 0.064984 | 0.064984 | 0.0 | 5.17 Comm | 0.042906 | 0.042906 | 0.042906 | 0.0 | 3.41 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.02 Modify | 0.0016546 | 0.0016546 | 0.0016546 | 0.0 | 0.13 Other | | 0.1129 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311784 -326.5053 -326.5053 -188.69418 357.5919 -11.079604 -912.59484 -326.5053 0 311800 -326.50987 -326.50987 -80.522812 -105.41403 72.788972 -208.94338 -326.50987 0 311900 -326.51094 -326.51094 -6.9761249 -19.057074 11.768579 -13.63988 -326.51094 0 312000 -326.51095 -326.51095 0.020256136 -0.31503411 0.717485 -0.34168248 -326.51095 0 312100 -326.51095 -326.51095 -0.36269802 -0.43366307 0.2400788 -0.89450981 -326.51095 0 312200 -326.51095 -326.51095 -0.4089596 -0.54894573 -0.42320097 -0.25473209 -326.51095 0 312300 -326.51095 -326.51095 -0.23443749 -0.39095494 -0.31684685 0.0044893128 -326.51095 0 312400 -326.51095 -326.51095 -0.4028431 -0.27265418 -0.65629595 -0.27957917 -326.51095 0 312500 -326.51095 -326.51095 -0.028657118 0.027694661 0.064748601 -0.17841462 -326.51095 0 312600 -326.51095 -326.51095 0.0082900312 0.0097509054 0.0090329758 0.0060862125 -326.51095 0 312637 -326.51095 -326.51095 -0.0024717781 -0.0063022882 -0.0039094285 0.0027963822 -326.51095 0 Loop time of 1.23428 on 1 procs for 853 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.505295127 -326.510952876 -326.510952876 Force two-norm initial, final = 1.26681 1.02568e-05 Force max component initial, final = 1.13897 7.86166e-06 Final line search alpha, max atom move = 1 7.86166e-06 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0225 | 1.0225 | 1.0225 | 0.0 | 82.84 Neigh | 0.058056 | 0.058056 | 0.058056 | 0.0 | 4.70 Comm | 0.041276 | 0.041276 | 0.041276 | 0.0 | 3.34 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.02 Modify | 0.0016549 | 0.0016549 | 0.0016549 | 0.0 | 0.13 Other | | 0.1105 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312637 -326.6447 -326.6447 -226.22552 298.94341 1.0155962 -978.63557 -326.6447 0 312700 -326.65084 -326.65084 -4.5384271 -5.6438013 -6.3202372 -1.6512427 -326.65084 0 312800 -326.65101 -326.65101 -0.72358457 -0.42060658 0.14907344 -1.8992206 -326.65101 0 312900 -326.65101 -326.65101 0.74354161 0.6350406 0.21202222 1.383562 -326.65101 0 313000 -326.65101 -326.65101 -0.012090562 0.2899241 -0.28749545 -0.038700334 -326.65101 0 313100 -326.65101 -326.65101 0.01471619 -0.060041333 0.059593274 0.044596629 -326.65101 0 313200 -326.65101 -326.65101 0.01825811 0.015715533 0.023989707 0.015069088 -326.65101 0 313212 -326.65101 -326.65101 -0.010560708 -0.018375793 -0.0081638339 -0.0051424973 -326.65101 0 Loop time of 0.849186 on 1 procs for 575 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 = -326.64469882 -326.651012859 -326.651012859 Force two-norm initial, final = 1.32174 2.89221e-05 Force max component initial, final = 1.22108 2.29161e-05 Final line search alpha, max atom move = 1 2.29161e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6854 | 0.6854 | 0.6854 | 0.0 | 80.71 Neigh | 0.058985 | 0.058985 | 0.058985 | 0.0 | 6.95 Comm | 0.029372 | 0.029372 | 0.029372 | 0.0 | 3.46 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.13 Other | | 0.07419 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313212 -326.78144 -326.78144 -252.24182 215.43614 19.60389 -991.76549 -326.78144 0 313300 -326.78765 -326.78765 -22.055782 -19.286421 -20.058859 -26.822065 -326.78765 0 313400 -326.78775 -326.78775 -8.3299744 -6.665936 -9.1131647 -9.2108225 -326.78775 0 313500 -326.78776 -326.78776 -1.7099635 -1.2159287 -2.0248213 -1.8891405 -326.78776 0 313600 -326.78776 -326.78776 0.0021690018 -0.033349498 -0.15538492 0.19524142 -326.78776 0 313700 -326.78776 -326.78776 8.5157623e-05 0.00022214734 0.00012424091 -9.0915388e-05 -326.78776 0 313714 -326.78776 -326.78776 4.9253925e-05 0.0012902256 -0.00091372535 -0.00022873848 -326.78776 0 Loop time of 0.776364 on 1 procs for 502 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.781439676 -326.787756226 -326.787756226 Force two-norm initial, final = 1.31017 2.04005e-06 Force max component initial, final = 1.2371 1.60858e-06 Final line search alpha, max atom move = 1 1.60858e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59826 | 0.59826 | 0.59826 | 0.0 | 77.06 Neigh | 0.083691 | 0.083691 | 0.083691 | 0.0 | 10.78 Comm | 0.028366 | 0.028366 | 0.028366 | 0.0 | 3.65 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.13 Other | | 0.06493 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313714 -326.90681 -326.90681 -231.56644 149.09392 51.836055 -895.6293 -326.90681 0 313800 -326.91195 -326.91195 -25.224447 -23.686861 -14.824989 -37.161492 -326.91195 0 313900 -326.91204 -326.91204 2.1591069 -11.070206 3.035296 14.51223 -326.91204 0 314000 -326.91204 -326.91204 0.012025262 1.6593979 -1.8906301 0.26730796 -326.91204 0 314100 -326.91204 -326.91204 0.43424224 0.16091051 0.56822349 0.57359272 -326.91204 0 314200 -326.91204 -326.91204 0.027718713 0.034161186 0.020501992 0.028492961 -326.91204 0 314300 -326.91204 -326.91204 0.03531843 0.056378204 0.016638054 0.032939034 -326.91204 0 314315 -326.91204 -326.91204 -0.0023460359 0.0015147527 -0.005492383 -0.0030604774 -326.91204 0 Loop time of 0.894783 on 1 procs for 601 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.906807075 -326.912036873 -326.912036873 Force two-norm initial, final = 1.17454 1.3649e-05 Force max component initial, final = 1.11685 6.84728e-06 Final line search alpha, max atom move = 1 6.84728e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71633 | 0.71633 | 0.71633 | 0.0 | 80.06 Neigh | 0.068389 | 0.068389 | 0.068389 | 0.0 | 7.64 Comm | 0.031162 | 0.031162 | 0.031162 | 0.0 | 3.48 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 0.12 Other | | 0.07764 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314315 -327.01135 -327.01135 -232.59514 29.820893 18.519126 -746.12543 -327.01135 0 314400 -327.01495 -327.01495 0.41192402 -5.4801913 8.5445273 -1.828564 -327.01495 0 314500 -327.01497 -327.01497 -2.7539134 -6.4156464 -8.327387 6.4812933 -327.01497 0 314600 -327.01497 -327.01497 0.26886243 0.25907855 0.16319447 0.38431426 -327.01497 0 314700 -327.01497 -327.01497 0.030866973 -0.0070263266 0.024877804 0.07474944 -327.01497 0 314749 -327.01497 -327.01497 -0.0045959586 -0.0036444309 -0.0043192558 -0.0058241893 -327.01497 0 Loop time of 0.648373 on 1 procs for 434 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 = -327.011351147 -327.014973253 -327.014973253 Force two-norm initial, final = 0.965548 1.07424e-05 Force max component initial, final = 0.930165 7.26144e-06 Final line search alpha, max atom move = 1 7.26144e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51786 | 0.51786 | 0.51786 | 0.0 | 79.87 Neigh | 0.050716 | 0.050716 | 0.050716 | 0.0 | 7.82 Comm | 0.022718 | 0.022718 | 0.022718 | 0.0 | 3.50 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.13 Other | | 0.05614 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314749 -327.08429 -327.08429 -166.19273 -79.067784 102.75542 -522.26582 -327.08429 0 314800 -327.08597 -327.08597 -3.5283264 -21.352924 14.880024 -4.1120787 -327.08597 0 314900 -327.08606 -327.08606 0.036608476 1.5998634 -4.9334951 3.4434572 -327.08606 0 315000 -327.08606 -327.08606 0.031362836 -0.95030206 0.30351893 0.74087164 -327.08606 0 315100 -327.08606 -327.08606 0.30313034 0.41697662 0.19355036 0.29886405 -327.08606 0 315200 -327.08606 -327.08606 0.19465357 0.63775669 0.18385941 -0.23765538 -327.08606 0 315300 -327.08606 -327.08606 0.010787344 0.000941867 0.021719428 0.0097007362 -327.08606 0 315326 -327.08606 -327.08606 0.0042185213 0.0029923441 -0.009806067 0.019469287 -327.08606 0 Loop time of 0.847086 on 1 procs for 577 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 = -327.084285196 -327.086064613 -327.086064613 Force two-norm initial, final = 0.693676 2.74839e-05 Force max component initial, final = 0.650922 2.4267e-05 Final line search alpha, max atom move = 1 2.4267e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68867 | 0.68867 | 0.68867 | 0.0 | 81.30 Neigh | 0.053593 | 0.053593 | 0.053593 | 0.0 | 6.33 Comm | 0.029056 | 0.029056 | 0.029056 | 0.0 | 3.43 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.13 Other | | 0.07452 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 78 Dangerous builds = 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 : 315326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315326 -327.11887 -327.11887 -73.124985 -151.4736 149.60578 -217.50713 -327.11887 0 315400 -327.11924 -327.11924 6.5156253 11.056419 2.3283 6.1621564 -327.11924 0 315500 -327.11925 -327.11925 0.19650128 -3.3365315 -1.2526826 5.1787179 -327.11925 0 315600 -327.11925 -327.11925 0.50448803 0.039011053 0.94500803 0.52944501 -327.11925 0 315700 -327.11925 -327.11925 0.0052784857 -0.043110254 -0.031034509 0.08998022 -327.11925 0 315764 -327.11925 -327.11925 0.00036630299 0.00037306467 0.00035380435 0.00037203994 -327.11925 0 Loop time of 0.641461 on 1 procs for 438 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.118865328 -327.119248462 -327.119248462 Force two-norm initial, final = 0.388298 1.10003e-06 Force max component initial, final = 0.27104 4.64889e-07 Final line search alpha, max atom move = 1 4.64889e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52282 | 0.52282 | 0.52282 | 0.0 | 81.50 Neigh | 0.039228 | 0.039228 | 0.039228 | 0.0 | 6.12 Comm | 0.021974 | 0.021974 | 0.021974 | 0.0 | 3.43 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.13 Other | | 0.05651 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 57 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 : 315764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315764 -327.11189 -327.11189 26.472866 -174.55945 189.33571 64.642342 -327.11189 0 315800 -327.11199 -327.11199 -4.232452 -2.1542791 -4.6236024 -5.9194747 -327.11199 0 315900 -327.112 -327.112 -0.96199246 0.40450662 1.9326427 -5.2231267 -327.112 0 316000 -327.112 -327.112 -0.25783256 -1.5977461 -0.67228688 1.4965353 -327.112 0 316100 -327.112 -327.112 0.439574 0.42964366 0.35896938 0.53010896 -327.112 0 316200 -327.112 -327.112 -0.0062782045 0.0076596942 -0.027788571 0.0012942637 -327.112 0 316300 -327.112 -327.112 -0.00061526601 -0.0014235367 -0.0011479023 0.00072564096 -327.112 0 316398 -327.112 -327.112 0.0017307164 0.0013770291 0.0010858494 0.0027292706 -327.112 0 Loop time of 0.88378 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.111893064 -327.111999868 -327.111999868 Force two-norm initial, final = 0.333053 4.34054e-06 Force max component initial, final = 0.235917 3.40074e-06 Final line search alpha, max atom move = 1 3.40074e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75778 | 0.75778 | 0.75778 | 0.0 | 85.74 Neigh | 0.015197 | 0.015197 | 0.015197 | 0.0 | 1.72 Comm | 0.028102 | 0.028102 | 0.028102 | 0.0 | 3.18 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0011985 | 0.0011985 | 0.0011985 | 0.0 | 0.14 Other | | 0.08135 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 22 Dangerous builds = 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 : 316398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316398 -327.06888 -327.06888 84.593078 -270.61768 215.38718 309.00973 -327.06888 0 316400 -327.06898 -327.06898 25.946144 64.103539 26.872648 -13.137754 -327.06898 0 316500 -327.06961 -327.06961 0.8005314 0.79193201 0.70673938 0.9029228 -327.06961 0 316600 -327.06961 -327.06961 0.005558075 0.14662405 0.031427019 -0.16137684 -327.06961 0 316700 -327.06961 -327.06961 -0.074253643 0.079704197 -0.16081027 -0.14165485 -327.06961 0 316760 -327.06961 -327.06961 -4.6225323e-05 0.0013118719 0.0016736161 -0.003124164 -327.06961 0 Loop time of 0.535831 on 1 procs for 362 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.068880358 -327.069609652 -327.069609652 Force two-norm initial, final = 0.589281 8.86577e-06 Force max component initial, final = 0.385045 3.89268e-06 Final line search alpha, max atom move = 1 3.89268e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43509 | 0.43509 | 0.43509 | 0.0 | 81.20 Neigh | 0.03478 | 0.03478 | 0.03478 | 0.0 | 6.49 Comm | 0.018264 | 0.018264 | 0.018264 | 0.0 | 3.41 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.13 Other | | 0.04686 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 50 Dangerous builds = 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 : 316760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316760 -326.99785 -326.99785 132.22133 -375.81173 270.26268 502.21303 -326.99785 0 316800 -326.99954 -326.99954 1.7345835 8.6286519 6.8475313 -10.272433 -326.99954 0 316900 -326.99964 -326.99964 0.19505864 -0.20014292 0.20875033 0.57656851 -326.99964 0 317000 -326.99964 -326.99964 -0.94349213 -0.58197969 -1.421233 -0.82726374 -326.99964 0 317100 -326.99964 -326.99964 0.24583307 0.48945233 0.01857035 0.22947653 -326.99964 0 317200 -326.99964 -326.99964 0.013432487 -0.097846401 0.028977463 0.1091664 -326.99964 0 317300 -326.99964 -326.99964 5.5437924e-05 5.108371e-05 8.2089334e-05 3.3140729e-05 -326.99964 0 317393 -326.99964 -326.99964 -1.6991061e-05 -3.1566841e-05 -5.8292533e-05 3.8886192e-05 -326.99964 0 Loop time of 0.920134 on 1 procs for 633 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.997854236 -326.999638423 -326.999638423 Force two-norm initial, final = 0.870721 9.8739e-08 Force max component initial, final = 0.625843 7.26376e-08 Final line search alpha, max atom move = 1 7.26376e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75849 | 0.75849 | 0.75849 | 0.0 | 82.43 Neigh | 0.046624 | 0.046624 | 0.046624 | 0.0 | 5.07 Comm | 0.031187 | 0.031187 | 0.031187 | 0.0 | 3.39 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.0012553 | 0.0012553 | 0.0012553 | 0.0 | 0.14 Other | | 0.08241 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 66 Dangerous builds = 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 : 317393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317393 -326.92775 -326.92775 137.03127 8.4826638 -88.733147 491.34429 -326.92775 0 317400 -326.92879 -326.92879 -27.401408 -6.0890639 -92.693571 16.57841 -326.92879 0 317500 -326.9293 -326.9293 -7.6227258 -7.1556451 -7.077297 -8.6352353 -326.9293 0 317600 -326.92931 -326.92931 0.24809353 -1.0408329 1.4646133 0.32050024 -326.92931 0 317700 -326.92931 -326.92931 -0.06504263 0.18947691 0.63076928 -1.0153741 -326.92931 0 317800 -326.92931 -326.92931 -0.36534247 -0.64106123 -0.40061931 -0.054346872 -326.92931 0 317900 -326.92931 -326.92931 -8.6174978e-05 -0.00055887487 -0.0008540025 0.0011543524 -326.92931 0 317975 -326.92931 -326.92931 0.00059631909 0.00068727853 0.00079899034 0.00030268841 -326.92931 0 Loop time of 0.858982 on 1 procs for 582 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.927751456 -326.929308739 -326.929308739 Force two-norm initial, final = 0.646884 1.36915e-06 Force max component initial, final = 0.612384 9.96027e-07 Final line search alpha, max atom move = 1 9.96027e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69685 | 0.69685 | 0.69685 | 0.0 | 81.12 Neigh | 0.055793 | 0.055793 | 0.055793 | 0.0 | 6.50 Comm | 0.029552 | 0.029552 | 0.029552 | 0.0 | 3.44 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.13 Other | | 0.07552 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317975 -326.82879 -326.82879 181.36898 -376.00371 213.46062 706.65004 -326.82879 0 318000 -326.83167 -326.83167 -140.90259 -295.72141 11.493325 -138.47968 -326.83167 0 318100 -326.83214 -326.83214 0.20449071 4.5721118 1.0931115 -5.0517511 -326.83214 0 318200 -326.83215 -326.83215 -0.94378009 -2.2545746 -2.6113498 2.0345842 -326.83215 0 318300 -326.83215 -326.83215 0.14106378 0.1650461 0.15047289 0.10767233 -326.83215 0 318400 -326.83215 -326.83215 -0.0061503763 0.0017740293 0.032609808 -0.052834966 -326.83215 0 318493 -326.83215 -326.83215 0.00064099208 -0.00021462951 -0.00011151904 0.0022491248 -326.83215 0 Loop time of 0.765393 on 1 procs for 518 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 = -326.828792591 -326.832147039 -326.832147039 Force two-norm initial, final = 1.06346 3.93588e-06 Force max component initial, final = 0.880859 2.80333e-06 Final line search alpha, max atom move = 1 2.80333e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6237 | 0.6237 | 0.6237 | 0.0 | 81.49 Neigh | 0.047341 | 0.047341 | 0.047341 | 0.0 | 6.19 Comm | 0.025964 | 0.025964 | 0.025964 | 0.0 | 3.39 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.13 Other | | 0.06725 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 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 : 318493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318493 -326.72773 -326.72773 223.30134 -346.59036 225.64006 790.85432 -326.72773 0 318500 -326.73023 -326.73023 -42.187271 -33.733138 83.759736 -176.58841 -326.73023 0 318600 -326.73163 -326.73163 1.6057098 4.4177396 -1.2848159 1.6842056 -326.73163 0 318700 -326.73165 -326.73165 0.072338764 1.5263322 1.3924609 -2.7017768 -326.73165 0 318800 -326.73165 -326.73165 -0.67664676 -0.44260691 -0.78439869 -0.80293469 -326.73165 0 318900 -326.73165 -326.73165 0.20319225 -0.035025206 0.0055040947 0.63909786 -326.73165 0 319000 -326.73165 -326.73165 0.0045344776 0.00093189236 0.015641177 -0.002969637 -326.73165 0 319100 -326.73165 -326.73165 -0.00026929023 -0.0002558713 -0.00017570581 -0.00037629357 -326.73165 0 319104 -326.73165 -326.73165 5.6454474e-05 -0.00031852573 -0.0001020659 0.00058995506 -326.73165 0 Loop time of 0.904487 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 = -326.727730065 -326.73165441 -326.73165441 Force two-norm initial, final = 1.14482 8.49067e-07 Force max component initial, final = 0.986051 7.35511e-07 Final line search alpha, max atom move = 1 7.35511e-07 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73485 | 0.73485 | 0.73485 | 0.0 | 81.24 Neigh | 0.056582 | 0.056582 | 0.056582 | 0.0 | 6.26 Comm | 0.031087 | 0.031087 | 0.031087 | 0.0 | 3.44 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0011973 | 0.0011973 | 0.0011973 | 0.0 | 0.13 Other | | 0.08057 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 319104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319104 -326.63249 -326.63249 199.18044 -337.24093 180.1399 754.64234 -326.63249 0 319200 -326.63582 -326.63582 -11.709054 -9.3955717 46.497895 -72.229485 -326.63582 0 319300 -326.63585 -326.63585 1.6837288 2.5819503 -0.61650544 3.0857417 -326.63585 0 319400 -326.63585 -326.63585 0.41651593 0.13312005 0.7180648 0.39836295 -326.63585 0 319500 -326.63585 -326.63585 0.000472415 -0.020211762 -0.016506843 0.038135849 -326.63585 0 319600 -326.63585 -326.63585 -0.0014724294 0.0026243476 -0.0047881616 -0.0022534742 -326.63585 0 319700 -326.63585 -326.63585 -0.00020607578 -0.00016409856 -0.00026371079 -0.00019041799 -326.63585 0 319716 -326.63585 -326.63585 -1.4606486e-05 -1.9047589e-05 5.8473469e-06 -3.0619214e-05 -326.63585 0 Loop time of 0.911919 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 = -326.63249467 -326.635850821 -326.635850821 Force two-norm initial, final = 1.08551 5.1077e-08 Force max component initial, final = 0.941165 3.81837e-08 Final line search alpha, max atom move = 1 3.81837e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73308 | 0.73308 | 0.73308 | 0.0 | 80.39 Neigh | 0.065876 | 0.065876 | 0.065876 | 0.0 | 7.22 Comm | 0.031847 | 0.031847 | 0.031847 | 0.0 | 3.49 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 0.13 Other | | 0.07975 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319716 -326.54803 -326.54803 147.74954 -317.54331 130.94786 629.84407 -326.54803 0 319800 -326.55046 -326.55046 -4.1067512 3.7837627 -14.343609 -1.7604073 -326.55046 0 319900 -326.55049 -326.55049 0.90331251 0.28176121 -0.19721846 2.6253948 -326.55049 0 320000 -326.55049 -326.55049 0.16497925 -0.15563186 -0.19971382 0.85028341 -326.55049 0 320100 -326.55049 -326.55049 0.0045255656 0.05785793 -0.033568045 -0.010713189 -326.55049 0 320200 -326.55049 -326.55049 0.009839392 0.037887575 -0.067949746 0.059580347 -326.55049 0 320229 -326.55049 -326.55049 -0.0002833511 -0.0016770543 -0.00016877751 0.00099577849 -326.55049 0 Loop time of 0.76075 on 1 procs for 513 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 = -326.548031804 -326.550486583 -326.550486583 Force two-norm initial, final = 0.922257 4.1509e-06 Force max component initial, final = 0.785698 2.0928e-06 Final line search alpha, max atom move = 1 2.0928e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61597 | 0.61597 | 0.61597 | 0.0 | 80.97 Neigh | 0.050397 | 0.050397 | 0.050397 | 0.0 | 6.62 Comm | 0.026308 | 0.026308 | 0.026308 | 0.0 | 3.46 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.13 Other | | 0.06692 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 72 Dangerous builds = 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 : 320229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320229 -326.47785 -326.47785 106.63752 -286.68068 90.556823 516.03643 -326.47785 0 320300 -326.47946 -326.47946 -16.008958 -37.603621 20.605208 -31.028461 -326.47946 0 320400 -326.47949 -326.47949 1.4416302 1.4211497 0.31259802 2.5911429 -326.47949 0 320500 -326.47949 -326.47949 0.20452771 -0.046614994 0.33031482 0.32988331 -326.47949 0 320600 -326.47949 -326.47949 0.0011318047 0.018936686 -0.0035524595 -0.011988812 -326.47949 0 320700 -326.47949 -326.47949 -0.00015771387 5.7072328e-05 -0.00042669184 -0.00010352212 -326.47949 0 320800 -326.47949 -326.47949 -1.8570306e-06 -3.0247127e-06 -1.8727856e-06 -6.7359347e-07 -326.47949 0 320872 -326.47949 -326.47949 -1.9163946e-08 -2.8941372e-08 -1.1473416e-08 -1.707705e-08 -326.47949 0 Loop time of 0.92525 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 = energy tolerance Energy initial, next-to-last, final = -326.477851416 -326.479490687 -326.479490687 Force two-norm initial, final = 0.766929 6.55673e-11 Force max component initial, final = 0.643842 3.61197e-11 Final line search alpha, max atom move = 1 3.61197e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77315 | 0.77315 | 0.77315 | 0.0 | 83.56 Neigh | 0.036585 | 0.036585 | 0.036585 | 0.0 | 3.95 Comm | 0.030568 | 0.030568 | 0.030568 | 0.0 | 3.30 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.0012577 | 0.0012577 | 0.0012577 | 0.0 | 0.14 Other | | 0.08352 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 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 : 320872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320872 -326.42609 -326.42609 74.508074 -219.35901 60.495419 382.38781 -326.42609 0 320900 -326.42692 -326.42692 -26.213545 -22.207397 -97.531875 41.098636 -326.42692 0 321000 -326.42698 -326.42698 0.96137612 -2.0692023 1.463336 3.4899946 -326.42698 0 321100 -326.42698 -326.42698 -0.36224171 1.1625239 0.14164298 -2.390892 -326.42698 0 321200 -326.42698 -326.42698 -0.28880672 -1.421881 0.3062332 0.24922761 -326.42698 0 321300 -326.42698 -326.42698 0.1026674 -0.10678862 0.14708375 0.26770707 -326.42698 0 321400 -326.42698 -326.42698 0.0121774 0.023253159 0.039049946 -0.025770905 -326.42698 0 321432 -326.42698 -326.42698 0.00076254281 0.0010227035 0.0007098862 0.00055503878 -326.42698 0 Loop time of 0.809873 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 = -326.42608992 -326.426983415 -326.426983415 Force two-norm initial, final = 0.571064 2.37658e-06 Force max component initial, final = 0.477156 1.27643e-06 Final line search alpha, max atom move = 1 1.27643e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67272 | 0.67272 | 0.67272 | 0.0 | 83.06 Neigh | 0.036403 | 0.036403 | 0.036403 | 0.0 | 4.49 Comm | 0.027046 | 0.027046 | 0.027046 | 0.0 | 3.34 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.13 Other | | 0.0725 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 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 : 321432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321432 -326.394 -326.394 57.196158 -114.18826 45.70466 240.07207 -326.394 0 321500 -326.39435 -326.39435 -5.1298878 -25.457504 11.556495 -1.4886546 -326.39435 0 321600 -326.39435 -326.39435 -0.24669579 -0.86851533 0.20152537 -0.073097418 -326.39435 0 321700 -326.39435 -326.39435 -0.11501051 0.69302596 -1.2293265 0.19126901 -326.39435 0 321800 -326.39435 -326.39435 -0.00023083454 -0.029410198 0.053455856 -0.024738162 -326.39435 0 321900 -326.39435 -326.39435 -0.00016644738 -0.00083765235 0.00065115621 -0.00031284599 -326.39435 0 322000 -326.39435 -326.39435 -1.2844178e-05 -2.5359759e-06 -2.6371172e-05 -9.6253861e-06 -326.39435 0 322081 -326.39435 -326.39435 2.4699362e-09 3.619452e-09 -1.4198129e-10 3.932338e-09 -326.39435 0 Loop time of 0.910362 on 1 procs for 649 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.393996596 -326.394352309 -326.394352309 Force two-norm initial, final = 0.346933 1.16955e-11 Force max component initial, final = 0.299599 4.90723e-12 Final line search alpha, max atom move = 1 4.90723e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77779 | 0.77779 | 0.77779 | 0.0 | 85.44 Neigh | 0.018307 | 0.018307 | 0.018307 | 0.0 | 2.01 Comm | 0.029083 | 0.029083 | 0.029083 | 0.0 | 3.19 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.13 Other | | 0.08381 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 322081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322081 -326.38248 -326.38248 21.47801 -34.953341 16.298264 83.089108 -326.38248 0 322100 -326.38253 -326.38253 -2.1089599 -2.5617212 -2.7296982 -1.0354603 -326.38253 0 322200 -326.38253 -326.38253 0.7672242 0.67659943 1.3337055 0.29136769 -326.38253 0 322300 -326.38253 -326.38253 -0.41960558 -1.2715409 -0.48134881 0.49407296 -326.38253 0 322400 -326.38253 -326.38253 0.60801423 0.1368112 0.68846806 0.99876343 -326.38253 0 322500 -326.38253 -326.38253 0.28612901 0.4760542 -0.016592813 0.39892566 -326.38253 0 322594 -326.38253 -326.38253 0.010688755 0.0065509488 0.0084656818 0.017049634 -326.38253 0 Loop time of 0.714028 on 1 procs for 513 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.382483389 -326.382534803 -326.382534803 Force two-norm initial, final = 0.118601 2.62041e-05 Force max component initial, final = 0.103699 2.12785e-05 Final line search alpha, max atom move = 1 2.12785e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61656 | 0.61656 | 0.61656 | 0.0 | 86.35 Neigh | 0.0070369 | 0.0070369 | 0.0070369 | 0.0 | 0.99 Comm | 0.022753 | 0.022753 | 0.022753 | 0.0 | 3.19 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.14 Other | | 0.06653 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 322594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322594 -326.3922 -326.3922 -49.197244 22.670914 -43.180804 -127.08184 -326.3922 0 322600 -326.39226 -326.39226 -6.2798077 -3.9475997 -15.133442 0.24161847 -326.39226 0 322700 -326.3923 -326.3923 -2.5491804 -1.5574552 -6.3840802 0.29399433 -326.3923 0 322800 -326.3923 -326.3923 -0.41559965 0.51542814 -0.1261923 -1.6360348 -326.3923 0 322900 -326.3923 -326.3923 0.031349982 -0.80129206 -0.30442372 1.1997657 -326.3923 0 323000 -326.3923 -326.3923 -1.4911073 -1.293953 -1.4767339 -1.7026349 -326.3923 0 323100 -326.3923 -326.3923 -0.16077465 -0.14979762 -0.06681564 -0.2657107 -326.3923 0 323200 -326.3923 -326.3923 -0.080716588 -0.043826808 -0.10225264 -0.096070314 -326.3923 0 323300 -326.3923 -326.3923 0.25095788 0.29094345 0.23682247 0.2251077 -326.3923 0 323346 -326.3923 -326.3923 0.015540195 0.022136468 0.020030044 0.0044540734 -326.3923 0 Loop time of 1.06028 on 1 procs for 752 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 = -326.392198537 -326.392303883 -326.392303883 Force two-norm initial, final = 0.174233 5.75127e-05 Force max component initial, final = 0.158608 2.7626e-05 Final line search alpha, max atom move = 1 2.7626e-05 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90058 | 0.90058 | 0.90058 | 0.0 | 84.94 Neigh | 0.025164 | 0.025164 | 0.025164 | 0.0 | 2.37 Comm | 0.034517 | 0.034517 | 0.034517 | 0.0 | 3.26 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.02 Modify | 0.0014849 | 0.0014849 | 0.0014849 | 0.0 | 0.14 Other | | 0.0983 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323346 -326.42393 -326.42393 -53.422027 138.91592 -63.256045 -235.92596 -326.42393 0 323400 -326.42427 -326.42427 9.9666301 23.265461 3.7702609 2.8641685 -326.42427 0 323500 -326.42428 -326.42428 0.48452831 -1.5316592 -5.1666601 8.1519043 -326.42428 0 323600 -326.42429 -326.42429 -0.054252539 -0.1364097 0.0013946576 -0.027742574 -326.42429 0 323700 -326.42429 -326.42429 -0.0016965339 -0.0020720515 -0.0020625904 -0.00095495983 -326.42429 0 323742 -326.42429 -326.42429 0.015662276 0.033643144 0.041358625 -0.028014942 -326.42429 0 Loop time of 0.585355 on 1 procs for 396 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.423926648 -326.424285138 -326.424285138 Force two-norm initial, final = 0.360364 7.52783e-05 Force max component initial, final = 0.294437 5.16147e-05 Final line search alpha, max atom move = 1 5.16147e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47687 | 0.47687 | 0.47687 | 0.0 | 81.47 Neigh | 0.03552 | 0.03552 | 0.03552 | 0.0 | 6.07 Comm | 0.020052 | 0.020052 | 0.020052 | 0.0 | 3.43 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.13 Other | | 0.05199 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323742 -326.47674 -326.47674 -38.788776 260.10443 -49.617349 -326.85341 -326.47674 0 323800 -326.47751 -326.47751 2.6986055 -1.6776741 27.606832 -17.833341 -326.47751 0 323900 -326.47754 -326.47754 0.68473582 -3.5379561 3.1813934 2.4107702 -326.47754 0 324000 -326.47754 -326.47754 -1.5453278 -2.1866633 -0.35061175 -2.0987083 -326.47754 0 324100 -326.47754 -326.47754 -0.051548137 -0.055360586 -0.039454538 -0.059829287 -326.47754 0 324200 -326.47754 -326.47754 -0.0017810761 -0.012689358 -0.0061360262 0.013482156 -326.47754 0 324300 -326.47754 -326.47754 -3.4103901e-05 -5.9767531e-06 -7.5102465e-05 -2.1232484e-05 -326.47754 0 324400 -326.47754 -326.47754 -1.209312e-06 -2.9843405e-06 -3.3943579e-06 2.7507625e-06 -326.47754 0 324494 -326.47754 -326.47754 3.1386556e-09 3.0089631e-09 2.8305454e-08 -2.189845e-08 -326.47754 0 Loop time of 1.10667 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 = -326.476740909 -326.477544212 -326.477544212 Force two-norm initial, final = 0.540089 9.9048e-11 Force max component initial, final = 0.407887 3.53227e-11 Final line search alpha, max atom move = 1 3.53227e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90842 | 0.90842 | 0.90842 | 0.0 | 82.09 Neigh | 0.060222 | 0.060222 | 0.060222 | 0.0 | 5.44 Comm | 0.037656 | 0.037656 | 0.037656 | 0.0 | 3.40 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.02 Modify | 0.0014317 | 0.0014317 | 0.0014317 | 0.0 | 0.13 Other | | 0.09871 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324494 -326.54814 -326.54814 -103.7449 280.63105 -89.11676 -502.74899 -326.54814 0 324500 -326.54924 -326.54924 -96.427544 -151.47627 -88.357044 -49.449321 -326.54924 0 324600 -326.54976 -326.54976 -1.3806351 -0.088028227 -1.7819542 -2.2719228 -326.54976 0 324700 -326.54977 -326.54977 -0.16143186 0.12768029 -0.47268566 -0.1392902 -326.54977 0 324800 -326.54977 -326.54977 0.052529305 0.13038998 0.049029021 -0.021831082 -326.54977 0 324900 -326.54977 -326.54977 -0.0090193874 -0.14812853 -0.070752866 0.19182323 -326.54977 0 324928 -326.54977 -326.54977 -0.0057888993 -0.048512382 -0.02562933 0.056775015 -326.54977 0 Loop time of 0.651071 on 1 procs for 434 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.548143423 -326.549769212 -326.549769212 Force two-norm initial, final = 0.747803 0.000107503 Force max component initial, final = 0.627352 7.08525e-05 Final line search alpha, max atom move = 1 7.08525e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52152 | 0.52152 | 0.52152 | 0.0 | 80.10 Neigh | 0.048959 | 0.048959 | 0.048959 | 0.0 | 7.52 Comm | 0.02283 | 0.02283 | 0.02283 | 0.0 | 3.51 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.13 Other | | 0.05677 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324928 -326.63367 -326.63367 -142.05698 306.17019 -126.94533 -605.3958 -326.63367 0 325000 -326.63603 -326.63603 -4.7422658 -16.92354 2.2100501 0.4866927 -326.63603 0 325100 -326.63606 -326.63606 -1.1822443 -0.21117096 -2.7457741 -0.58978784 -326.63606 0 325200 -326.63606 -326.63606 0.42925564 0.81553393 1.5464982 -1.0742652 -326.63606 0 325300 -326.63607 -326.63607 -0.0092459296 -0.0077972065 -0.012113787 -0.0078267952 -326.63607 0 325374 -326.63607 -326.63607 -0.0010368699 -0.0043447746 0.0021127615 -0.0008785967 -326.63607 0 Loop time of 0.661249 on 1 procs for 446 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.633665112 -326.636065074 -326.636065074 Force two-norm initial, final = 0.886898 6.95521e-06 Force max component initial, final = 0.755337 5.41887e-06 Final line search alpha, max atom move = 1 5.41887e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53737 | 0.53737 | 0.53737 | 0.0 | 81.27 Neigh | 0.041902 | 0.041902 | 0.041902 | 0.0 | 6.34 Comm | 0.022723 | 0.022723 | 0.022723 | 0.0 | 3.44 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.13 Other | | 0.05828 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 325374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325374 -326.72851 -326.72851 -154.77617 348.13352 -146.08109 -666.38094 -326.72851 0 325400 -326.73124 -326.73124 12.556837 12.272314 12.643128 12.755069 -326.73124 0 325500 -326.73148 -326.73148 3.1483199 13.031231 -5.0342903 1.448019 -326.73148 0 325600 -326.73149 -326.73149 0.2761743 -2.9261125 -0.6555131 4.4101485 -326.73149 0 325700 -326.73149 -326.73149 -0.23232191 -2.6078568 -0.15885474 2.0697458 -326.73149 0 325800 -326.73149 -326.73149 -0.16790268 -0.51582644 0.091632117 -0.079513699 -326.73149 0 325900 -326.73149 -326.73149 -0.0048053552 -0.0067799551 0.0071769013 -0.014813012 -326.73149 0 326000 -326.73149 -326.73149 -2.8943803e-06 -1.4934006e-05 7.7459205e-06 -1.4950554e-06 -326.73149 0 326056 -326.73149 -326.73149 -1.8790791e-07 -9.9380191e-07 1.0352616e-06 -6.0518347e-07 -326.73149 0 Loop time of 1.00848 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.728510119 -326.731489518 -326.731489518 Force two-norm initial, final = 0.984042 4.24327e-09 Force max component initial, final = 0.831279 1.29135e-09 Final line search alpha, max atom move = 1 1.29135e-09 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82078 | 0.82078 | 0.82078 | 0.0 | 81.39 Neigh | 0.062709 | 0.062709 | 0.062709 | 0.0 | 6.22 Comm | 0.0346 | 0.0346 | 0.0346 | 0.0 | 3.43 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.001333 | 0.001333 | 0.001333 | 0.0 | 0.13 Other | | 0.08888 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326056 -326.82631 -326.82631 -173.68507 353.14904 -185.58826 -688.61599 -326.82631 0 326100 -326.82941 -326.82941 4.0847825 29.421728 0.37886776 -17.546249 -326.82941 0 326200 -326.82957 -326.82957 -1.0817736 -0.59578076 -0.65869372 -1.9908462 -326.82957 0 326300 -326.82958 -326.82958 0.37444632 0.78105738 0.22573134 0.11655025 -326.82958 0 326400 -326.82958 -326.82958 -0.026081982 0.0087551257 0.1014315 -0.18843257 -326.82958 0 326500 -326.82958 -326.82958 0.091823764 -0.0028621429 0.035066628 0.24326681 -326.82958 0 326600 -326.82958 -326.82958 0.004777128 0.0071026014 -0.0017545829 0.0089833656 -326.82958 0 326657 -326.82958 -326.82958 -0.00031621804 -0.0013200147 0.0011574451 -0.00078608447 -326.82958 0 Loop time of 0.876888 on 1 procs for 601 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 = -326.826314286 -326.829578362 -326.829578362 Force two-norm initial, final = 1.02256 3.6365e-06 Force max component initial, final = 0.858853 1.64558e-06 Final line search alpha, max atom move = 1 1.64558e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7246 | 0.7246 | 0.7246 | 0.0 | 82.63 Neigh | 0.04323 | 0.04323 | 0.04323 | 0.0 | 4.93 Comm | 0.029379 | 0.029379 | 0.029379 | 0.0 | 3.35 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.0011775 | 0.0011775 | 0.0011775 | 0.0 | 0.13 Other | | 0.07835 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326657 -326.92095 -326.92095 -166.96473 350.74618 -196.56173 -655.07863 -326.92095 0 326700 -326.92386 -326.92386 -4.4451826 1.023041 1.381788 -15.740377 -326.92386 0 326800 -326.92396 -326.92396 1.7905578 1.8099448 1.1509066 2.410822 -326.92396 0 326900 -326.92397 -326.92397 0.087038751 0.078442127 0.57538462 -0.39271049 -326.92397 0 327000 -326.92397 -326.92397 -0.40345666 -0.28927818 -0.47284361 -0.44824818 -326.92397 0 327100 -326.92397 -326.92397 -0.029091144 -0.034874368 -0.0098031174 -0.042595947 -326.92397 0 327135 -326.92397 -326.92397 0.050435515 0.047678344 0.060658591 0.042969611 -326.92397 0 Loop time of 0.723787 on 1 procs for 478 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 = -326.920947804 -326.923966457 -326.923966457 Force two-norm initial, final = 0.986916 0.000111879 Force max component initial, final = 0.816857 7.56365e-05 Final line search alpha, max atom move = 1 7.56365e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57628 | 0.57628 | 0.57628 | 0.0 | 79.62 Neigh | 0.058542 | 0.058542 | 0.058542 | 0.0 | 8.09 Comm | 0.025386 | 0.025386 | 0.025386 | 0.0 | 3.51 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.13 Other | | 0.06251 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327135 -327.0033 -327.0033 -129.66322 339.02967 -171.3536 -556.66573 -327.0033 0 327200 -327.00548 -327.00548 -5.6887714 -13.665706 -12.829397 9.4287883 -327.00548 0 327300 -327.00552 -327.00552 -0.56341411 -2.5882933 -4.3625774 5.2606284 -327.00552 0 327400 -327.00552 -327.00552 0.27749368 -0.45517008 1.9644683 -0.67681719 -327.00552 0 327500 -327.00552 -327.00552 -0.030858256 0.37293448 -0.022567208 -0.44294204 -327.00552 0 327585 -327.00552 -327.00552 -0.0010045845 -0.00057167319 -0.0014497222 -0.00099235805 -327.00552 0 Loop time of 0.665849 on 1 procs for 450 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.003301688 -327.005516308 -327.005516308 Force two-norm initial, final = 0.86371 3.23022e-06 Force max component initial, final = 0.694006 1.80741e-06 Final line search alpha, max atom move = 1 1.80741e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5416 | 0.5416 | 0.5416 | 0.0 | 81.34 Neigh | 0.04154 | 0.04154 | 0.04154 | 0.0 | 6.24 Comm | 0.022839 | 0.022839 | 0.022839 | 0.0 | 3.43 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.13 Other | | 0.05889 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 327585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327585 -327.06256 -327.06256 -126.80145 232.72362 -203.24694 -409.88104 -327.06256 0 327600 -327.06349 -327.06349 -43.359935 -28.037843 12.517286 -114.55925 -327.06349 0 327700 -327.06375 -327.06375 -28.742269 -5.2820069 -42.547315 -38.397486 -327.06375 0 327800 -327.06377 -327.06377 0.8913011 -6.4218115 3.5187084 5.5770064 -327.06377 0 327900 -327.06377 -327.06377 -0.54165598 -0.44478192 -0.37457902 -0.80560701 -327.06377 0 328000 -327.06377 -327.06377 -0.10020492 -0.033716828 -0.14496253 -0.12193539 -327.06377 0 328046 -327.06377 -327.06377 -0.010483241 -0.0089181838 -0.0060248789 -0.016506661 -327.06377 0 Loop time of 0.716199 on 1 procs for 461 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.062556224 -327.063773349 -327.063773349 Force two-norm initial, final = 0.656598 5.49019e-05 Force max component initial, final = 0.510931 2.05773e-05 Final line search alpha, max atom move = 1 2.05773e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55537 | 0.55537 | 0.55537 | 0.0 | 77.54 Neigh | 0.073329 | 0.073329 | 0.073329 | 0.0 | 10.24 Comm | 0.026079 | 0.026079 | 0.026079 | 0.0 | 3.64 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.12 Other | | 0.06039 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328046 -327.08884 -327.08884 -74.497434 146.51138 -183.9775 -186.02618 -327.08884 0 328100 -327.08914 -327.08914 1.507544 5.5573537 -1.9158476 0.88112591 -327.08914 0 328200 -327.08915 -327.08915 0.41315903 -0.35178018 0.34078202 1.2504752 -327.08915 0 328300 -327.08915 -327.08915 0.61929275 0.27014324 1.2188069 0.3689281 -327.08915 0 328400 -327.08915 -327.08915 -0.11416741 -0.13120806 0.018992766 -0.23028694 -327.08915 0 328500 -327.08915 -327.08915 0.019506488 -0.29686916 0.20750331 0.14788531 -327.08915 0 328600 -327.08915 -327.08915 -0.0080726509 -0.0078855527 -0.015282643 -0.0010497568 -327.08915 0 328700 -327.08915 -327.08915 -0.0002962236 0.00058214878 -0.0017306983 0.0002598787 -327.08915 0 328800 -327.08915 -327.08915 1.297753e-06 -1.2091447e-06 2.6782696e-06 2.4241342e-06 -327.08915 0 328856 -327.08915 -327.08915 7.1662658e-08 3.3282487e-08 6.5987828e-08 1.1571766e-07 -327.08915 0 Loop time of 1.16654 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 = -327.08884173 -327.089154384 -327.089154384 Force two-norm initial, final = 0.380805 1.74122e-10 Force max component initial, final = 0.231857 1.44227e-10 Final line search alpha, max atom move = 1 1.44227e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97923 | 0.97923 | 0.97923 | 0.0 | 83.94 Neigh | 0.042909 | 0.042909 | 0.042909 | 0.0 | 3.68 Comm | 0.038015 | 0.038015 | 0.038015 | 0.0 | 3.26 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.0015564 | 0.0015564 | 0.0015564 | 0.0 | 0.13 Other | | 0.1046 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328856 -327.07512 -327.07512 40.246408 130.59383 -107.21373 97.359125 -327.07512 0 328900 -327.07524 -327.07524 -3.1704419 -3.2167777 -6.1800288 -0.11451912 -327.07524 0 329000 -327.07524 -327.07524 -0.013770478 3.5603241 -0.20085587 -3.4007797 -327.07524 0 329100 -327.07525 -327.07525 1.7154594 4.1441452 2.5901992 -1.5879663 -327.07525 0 329200 -327.07525 -327.07525 0.08278796 -0.77528638 0.58857553 0.43507474 -327.07525 0 329300 -327.07525 -327.07525 0.046430358 -0.20368854 0.47052515 -0.12754554 -327.07525 0 329400 -327.07525 -327.07525 0.097460323 0.25233323 0.091405749 -0.051358008 -327.07525 0 329500 -327.07525 -327.07525 -0.023575535 -0.017815053 -0.030974126 -0.021937426 -327.07525 0 329600 -327.07525 -327.07525 -0.0070962864 -0.0072081558 -0.0049007825 -0.0091799209 -327.07525 0 329700 -327.07525 -327.07525 -0.00031714767 9.031204e-05 5.4558379e-05 -0.0010963134 -327.07525 0 329736 -327.07525 -327.07525 -1.1874836e-07 -1.6339858e-06 1.959309e-06 -6.8156829e-07 -327.07525 0 Loop time of 1.25518 on 1 procs for 880 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 = -327.075122275 -327.075246348 -327.075246348 Force two-norm initial, final = 0.247515 3.43994e-09 Force max component initial, final = 0.162755 2.44213e-09 Final line search alpha, max atom move = 1 2.44213e-09 Iterations, force evaluations = 880 1759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0624 | 1.0624 | 1.0624 | 0.0 | 84.64 Neigh | 0.03588 | 0.03588 | 0.03588 | 0.0 | 2.86 Comm | 0.040609 | 0.040609 | 0.040609 | 0.0 | 3.24 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.02 Modify | 0.0017498 | 0.0017498 | 0.0017498 | 0.0 | 0.14 Other | | 0.1143 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 329736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329736 -327.02181 -327.02181 69.802206 -28.603463 -83.617911 321.62799 -327.02181 0 329800 -327.02261 -327.02261 -1.3465154 -14.920796 15.29409 -4.41284 -327.02261 0 329900 -327.02262 -327.02262 2.9854028 0.61866433 0.015179305 8.3223647 -327.02262 0 330000 -327.02262 -327.02262 -0.0026470275 0.0037158264 -0.001426007 -0.010230902 -327.02262 0 330011 -327.02262 -327.02262 0.0020718547 0.024091335 -0.010312653 -0.0075631178 -327.02262 0 Loop time of 0.422165 on 1 procs for 275 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 = -327.02180726 -327.022620055 -327.022620055 Force two-norm initial, final = 0.436162 4.38741e-05 Force max component initial, final = 0.400852 3.00291e-05 Final line search alpha, max atom move = 1 3.00291e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33088 | 0.33088 | 0.33088 | 0.0 | 78.38 Neigh | 0.040088 | 0.040088 | 0.040088 | 0.0 | 9.50 Comm | 0.015056 | 0.015056 | 0.015056 | 0.0 | 3.57 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.12 Other | | 0.03554 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 58 Dangerous builds = 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 : 330011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330011 -326.93321 -326.93321 77.469663 -256.4141 -63.696021 552.51911 -326.93321 0 330100 -326.93552 -326.93552 14.100327 -21.091736 31.805607 31.587109 -326.93552 0 330200 -326.93553 -326.93553 3.4528515 0.99021085 5.0662997 4.3020438 -326.93553 0 330300 -326.93554 -326.93554 -1.0431424 -1.1688009 -1.3259954 -0.63463088 -326.93554 0 330400 -326.93554 -326.93554 -0.17018807 -0.10626879 -0.22727382 -0.17702159 -326.93554 0 330500 -326.93554 -326.93554 -0.038576328 -0.012817462 -0.09967693 -0.0032345922 -326.93554 0 330600 -326.93554 -326.93554 -0.0056321894 -0.012388285 -0.011025333 0.0065170499 -326.93554 0 330700 -326.93554 -326.93554 0.0011002024 -0.0027585118 0.016840356 -0.010781237 -326.93554 0 330800 -326.93554 -326.93554 -9.0714134e-05 -4.9868767e-05 -4.5652442e-05 -0.00017662119 -326.93554 0 330890 -326.93554 -326.93554 3.1427555e-08 4.4479168e-09 2.2487574e-08 6.7347175e-08 -326.93554 0 Loop time of 1.25305 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.933208992 -326.935535585 -326.935535585 Force two-norm initial, final = 0.793265 8.93647e-11 Force max component initial, final = 0.688668 8.39307e-11 Final line search alpha, max atom move = 1 8.39307e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.057 | 1.057 | 1.057 | 0.0 | 84.36 Neigh | 0.040274 | 0.040274 | 0.040274 | 0.0 | 3.21 Comm | 0.040694 | 0.040694 | 0.040694 | 0.0 | 3.25 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.0016885 | 0.0016885 | 0.0016885 | 0.0 | 0.13 Other | | 0.1132 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 58 Dangerous builds = 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 : 330890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330890 -326.8209 -326.8209 219.46758 -178.1519 14.893539 821.66109 -326.8209 0 330900 -326.82428 -326.82428 27.127832 68.006266 -21.462672 34.839902 -326.82428 0 331000 -326.82521 -326.82521 0.54791502 -2.8715416 -5.318691 9.8339777 -326.82521 0 331100 -326.82522 -326.82522 -0.96579442 -0.58958608 0.40915024 -2.7169474 -326.82522 0 331200 -326.82522 -326.82522 -0.45474962 -1.9012735 -0.80067155 1.3376962 -326.82522 0 331300 -326.82522 -326.82522 0.22545789 0.29172827 0.13094041 0.25370499 -326.82522 0 331400 -326.82522 -326.82522 0.0037033594 0.010457893 -0.0054913269 0.0061435117 -326.82522 0 331500 -326.82522 -326.82522 1.5374089e-05 -5.5634721e-05 -0.00017510594 0.00027686292 -326.82522 0 331600 -326.82522 -326.82522 1.0180852e-07 2.0567402e-07 1.8631273e-07 -8.6561184e-08 -326.82522 0 331700 -326.82522 -326.82522 6.0358901e-09 1.113854e-08 9.5321298e-09 -2.5629993e-09 -326.82522 0 331727 -326.82522 -326.82522 4.8869805e-09 1.8196773e-08 -5.0563434e-10 -3.0301969e-09 -326.82522 0 Loop time of 1.22263 on 1 procs for 837 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.82089616 -326.825219875 -326.825219875 Force two-norm initial, final = 1.08952 2.47439e-11 Force max component initial, final = 1.02426 2.26929e-11 Final line search alpha, max atom move = 1 2.26929e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0094 | 1.0094 | 1.0094 | 0.0 | 82.56 Neigh | 0.061484 | 0.061484 | 0.061484 | 0.0 | 5.03 Comm | 0.041053 | 0.041053 | 0.041053 | 0.0 | 3.36 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.02 Modify | 0.001611 | 0.001611 | 0.001611 | 0.0 | 0.13 Other | | 0.1088 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331727 -326.69345 -326.69345 249.37587 -280.44035 39.863532 988.70441 -326.69345 0 331800 -326.69911 -326.69911 17.45064 51.613949 26.744974 -26.007002 -326.69911 0 331900 -326.69927 -326.69927 -2.4754568 7.0028243 -5.1960066 -9.233188 -326.69927 0 332000 -326.69927 -326.69927 1.0895913 0.74414621 2.7604984 -0.2358706 -326.69927 0 332100 -326.69927 -326.69927 0.046499567 0.011222213 -0.004276703 0.13255319 -326.69927 0 332200 -326.69927 -326.69927 -0.00027562341 0.0012396307 -0.0023828519 0.00031635097 -326.69927 0 332300 -326.69927 -326.69927 -0.00092714704 -0.00029286289 -0.00014312812 -0.0023454501 -326.69927 0 332400 -326.69927 -326.69927 -5.7113274e-06 3.0811687e-08 -1.0884675e-06 -1.6076326e-05 -326.69927 0 332500 -326.69927 -326.69927 -2.2785044e-08 -2.731445e-08 -1.448406e-08 -2.6556622e-08 -326.69927 0 332546 -326.69927 -326.69927 2.6458869e-09 8.2836041e-09 7.5870121e-10 -1.1046446e-09 -326.69927 0 Loop time of 1.22996 on 1 procs for 819 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 = -326.693447927 -326.699272471 -326.699272471 Force two-norm initial, final = 1.32699 1.69684e-11 Force max component initial, final = 1.23278 1.03338e-11 Final line search alpha, max atom move = 1 1.03338e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98618 | 0.98618 | 0.98618 | 0.0 | 80.18 Neigh | 0.093093 | 0.093093 | 0.093093 | 0.0 | 7.57 Comm | 0.042813 | 0.042813 | 0.042813 | 0.0 | 3.48 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.001574 | 0.001574 | 0.001574 | 0.0 | 0.13 Other | | 0.1061 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 133 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332546 -326.56135 -326.56135 261.92191 -314.36341 56.325172 1043.804 -326.56135 0 332600 -326.5674 -326.5674 30.52489 41.050002 -31.359051 81.883719 -326.5674 0 332700 -326.56768 -326.56768 -1.9847203 -5.7842898 5.8610873 -6.0309583 -326.56768 0 332800 -326.56769 -326.56769 -1.059189 -1.8197154 1.3586267 -2.7164781 -326.56769 0 332900 -326.56769 -326.56769 -0.12125616 0.28040128 -0.23585762 -0.40831213 -326.56769 0 333000 -326.56769 -326.56769 -0.0056797938 0.039008751 0.028234403 -0.084282536 -326.56769 0 333100 -326.56769 -326.56769 -0.00024714794 0.00097322281 0.0019313983 -0.0036460649 -326.56769 0 333200 -326.56769 -326.56769 -3.9431305e-05 -0.00010998957 -1.17235e-05 3.4191502e-06 -326.56769 0 333300 -326.56769 -326.56769 -5.5782032e-07 -1.1709338e-06 -1.2432245e-06 7.4069741e-07 -326.56769 0 333351 -326.56769 -326.56769 1.2735538e-09 -3.3959162e-09 -1.5195306e-08 2.2411884e-08 -326.56769 0 Loop time of 1.20537 on 1 procs for 805 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.561346837 -326.567687953 -326.567687953 Force two-norm initial, final = 1.40763 3.59067e-11 Force max component initial, final = 1.30184 2.79485e-11 Final line search alpha, max atom move = 1 2.79485e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96968 | 0.96968 | 0.96968 | 0.0 | 80.45 Neigh | 0.087491 | 0.087491 | 0.087491 | 0.0 | 7.26 Comm | 0.041841 | 0.041841 | 0.041841 | 0.0 | 3.47 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.001544 | 0.001544 | 0.001544 | 0.0 | 0.13 Other | | 0.1046 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333351 -326.4328 -326.4328 225.63543 -344.15999 36.656359 984.40993 -326.4328 0 333400 -326.43835 -326.43835 13.091171 26.817378 5.866697 6.5894372 -326.43835 0 333500 -326.43857 -326.43857 -2.5975395 -4.4275994 -0.57601273 -2.7890065 -326.43857 0 333600 -326.43857 -326.43857 0.057112881 -0.012466053 0.6338433 -0.4500386 -326.43857 0 333700 -326.43857 -326.43857 -0.0033590097 0.25502997 -0.14078918 -0.12431782 -326.43857 0 333782 -326.43857 -326.43857 -0.00039018865 -0.0006740646 9.8815295e-05 -0.00059531665 -326.43857 0 Loop time of 0.654572 on 1 procs for 431 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.432804148 -326.438569883 -326.438569883 Force two-norm initial, final = 1.34714 2.19071e-06 Force max component initial, final = 1.22814 8.41369e-07 Final line search alpha, max atom move = 1 8.41369e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51875 | 0.51875 | 0.51875 | 0.0 | 79.25 Neigh | 0.056016 | 0.056016 | 0.056016 | 0.0 | 8.56 Comm | 0.023061 | 0.023061 | 0.023061 | 0.0 | 3.52 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.13 Other | | 0.05578 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 80 Dangerous builds = 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 : 333782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333782 -326.31318 -326.31318 212.42523 -328.15743 41.642113 923.79101 -326.31318 0 333800 -326.3175 -326.3175 -69.598385 -49.961665 -147.8204 -11.013089 -326.3175 0 333900 -326.31815 -326.31815 -0.49451979 -1.9676499 2.9818687 -2.4977782 -326.31815 0 334000 -326.31816 -326.31816 -0.21644312 -0.42385328 -0.19390426 -0.031571804 -326.31816 0 334100 -326.31816 -326.31816 -0.0035968124 0.19557798 -0.31107169 0.10470327 -326.31816 0 334200 -326.31816 -326.31816 0.0017259308 0.0029291093 0.00014091708 0.0021077659 -326.31816 0 334294 -326.31816 -326.31816 -3.283152e-08 5.4051628e-08 -9.3195686e-08 -5.9350503e-08 -326.31816 0 Loop time of 0.804038 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.313181718 -326.318160906 -326.318160906 Force two-norm initial, final = 1.26608 1.24399e-09 Force max component initial, final = 1.15282 2.21183e-10 Final line search alpha, max atom move = 1 2.21183e-10 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63487 | 0.63487 | 0.63487 | 0.0 | 78.96 Neigh | 0.068524 | 0.068524 | 0.068524 | 0.0 | 8.52 Comm | 0.032619 | 0.032619 | 0.032619 | 0.0 | 4.06 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.12 Other | | 0.06686 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334294 -326.20793 -326.20793 171.95184 -325.82757 28.473951 813.20912 -326.20793 0 334300 -326.21052 -326.21052 3.7844484 -22.345601 37.946306 -4.2473594 -326.21052 0 334400 -326.21171 -326.21171 -3.3682339 -2.1598593 -3.6724504 -4.2723919 -326.21171 0 334500 -326.21175 -326.21175 0.78508293 2.226887 0.76599428 -0.63763247 -326.21175 0 334600 -326.21175 -326.21175 0.54577925 0.62661436 0.79758472 0.21313866 -326.21175 0 334700 -326.21175 -326.21175 -0.20453872 -0.24704142 -0.43512549 0.068550753 -326.21175 0 334800 -326.21175 -326.21175 -0.0011603215 0.0014680658 -0.0010918665 -0.0038571638 -326.21175 0 334900 -326.21175 -326.21175 2.6273843e-05 0.00040781586 4.8831118e-05 -0.00037782545 -326.21175 0 335000 -326.21175 -326.21175 0.00014520687 0.00015025697 0.00013759987 0.00014776378 -326.21175 0 335100 -326.21175 -326.21175 9.1659854e-08 5.6110647e-08 1.3344578e-07 8.5423133e-08 -326.21175 0 335138 -326.21175 -326.21175 -4.9487993e-08 -5.1683323e-08 6.0055744e-08 -1.568364e-07 -326.21175 0 Loop time of 1.22412 on 1 procs for 844 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.207934049 -326.211747098 -326.211747098 Force two-norm initial, final = 1.12957 2.22928e-10 Force max component initial, final = 1.01509 1.9575e-10 Final line search alpha, max atom move = 1 1.9575e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.013 | 1.013 | 1.013 | 0.0 | 82.75 Neigh | 0.05996 | 0.05996 | 0.05996 | 0.0 | 4.90 Comm | 0.040633 | 0.040633 | 0.040633 | 0.0 | 3.32 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.0016098 | 0.0016098 | 0.0016098 | 0.0 | 0.13 Other | | 0.1087 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335138 -326.12113 -326.12113 139.5577 -281.50914 22.550318 677.63191 -326.12113 0 335200 -326.1237 -326.1237 -5.0575288 3.4487044 -7.3645233 -11.256768 -326.1237 0 335300 -326.12375 -326.12375 -0.12220814 2.2898741 -7.5261674 4.8696689 -326.12375 0 335400 -326.12375 -326.12375 -0.21985373 -0.09110877 -0.27842124 -0.29003118 -326.12375 0 335500 -326.12375 -326.12375 -0.036685772 -0.033030843 -0.034565752 -0.04246072 -326.12375 0 335600 -326.12375 -326.12375 -4.3161669e-05 -4.5906039e-05 -3.8414548e-05 -4.5164419e-05 -326.12375 0 Loop time of 0.691805 on 1 procs for 462 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.121132554 -326.123750764 -326.123750764 Force two-norm initial, final = 0.945437 1.94577e-07 Force max component initial, final = 0.846042 5.7334e-08 Final line search alpha, max atom move = 1 5.7334e-08 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55512 | 0.55512 | 0.55512 | 0.0 | 80.24 Neigh | 0.051733 | 0.051733 | 0.051733 | 0.0 | 7.48 Comm | 0.024186 | 0.024186 | 0.024186 | 0.0 | 3.50 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.13 Other | | 0.05979 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335600 -326.05427 -326.05427 121.11249 -193.57225 28.377663 528.53208 -326.05427 0 335700 -326.05585 -326.05585 4.4506101 6.4820586 -9.7242477 16.594019 -326.05585 0 335800 -326.05585 -326.05585 0.062963893 -0.30263739 -0.0076761427 0.49920522 -326.05585 0 335900 -326.05585 -326.05585 0.14481783 0.076194179 0.22871518 0.12954414 -326.05585 0 336000 -326.05585 -326.05585 0.23523062 0.43668551 0.55497355 -0.28596719 -326.05585 0 336100 -326.05585 -326.05585 0.010136561 -0.0038147814 -0.008295003 0.042519466 -326.05585 0 336104 -326.05585 -326.05585 0.0039036351 -0.0055577603 -0.0008928071 0.018161473 -326.05585 0 Loop time of 0.724321 on 1 procs for 504 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.054268479 -326.055853247 -326.055853247 Force two-norm initial, final = 0.726345 2.41289e-05 Force max component initial, final = 0.660009 2.26782e-05 Final line search alpha, max atom move = 1 2.26782e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60493 | 0.60493 | 0.60493 | 0.0 | 83.52 Neigh | 0.029297 | 0.029297 | 0.029297 | 0.0 | 4.04 Comm | 0.023888 | 0.023888 | 0.023888 | 0.0 | 3.30 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.13 Other | | 0.06512 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336104 -326.00865 -326.00865 83.171883 -129.90178 20.322563 359.09486 -326.00865 0 336200 -326.00938 -326.00938 0.61416717 -1.9585095 0.98804283 2.8129682 -326.00938 0 336300 -326.00938 -326.00938 -0.99000363 -2.1881142 0.28488215 -1.0667789 -326.00938 0 336400 -326.00938 -326.00938 -0.011746315 -0.0071973886 -0.0040603271 -0.02398123 -326.00938 0 336416 -326.00938 -326.00938 0.00026308378 -0.016389633 0.017422234 -0.00024334963 -326.00938 0 Loop time of 0.480493 on 1 procs for 312 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.008648459 -326.009382353 -326.009382353 Force two-norm initial, final = 0.492813 3.0289e-05 Force max component initial, final = 0.448495 2.17614e-05 Final line search alpha, max atom move = 1 2.17614e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37785 | 0.37785 | 0.37785 | 0.0 | 78.64 Neigh | 0.043116 | 0.043116 | 0.043116 | 0.0 | 8.97 Comm | 0.017811 | 0.017811 | 0.017811 | 0.0 | 3.71 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.13 Other | | 0.04102 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336416 -325.98567 -325.98567 8.3868648 -87.332896 -15.292405 127.7859 -325.98567 0 336500 -325.98583 -325.98583 -3.822902 -6.2509869 -0.88981536 -4.3279038 -325.98583 0 336600 -325.98584 -325.98584 -2.3727658 -2.0968169 -2.8334596 -2.1880208 -325.98584 0 336700 -325.98584 -325.98584 1.4521593 1.8960431 2.1896249 0.27080982 -325.98584 0 336800 -325.98584 -325.98584 -3.5563968 0.5359074 -5.3705796 -5.8345181 -325.98584 0 336900 -325.98584 -325.98584 0.10475082 0.12117468 0.11240966 0.080668124 -325.98584 0 337000 -325.98584 -325.98584 0.011701853 -0.013636803 -0.024148384 0.072890746 -325.98584 0 337100 -325.98584 -325.98584 0.0094437912 0.083366554 -0.0015011433 -0.053534037 -325.98584 0 337200 -325.98584 -325.98584 -2.8864706e-05 -0.00061108906 -0.00012544428 0.00064993922 -325.98584 0 337300 -325.98584 -325.98584 1.107939e-05 1.3824904e-05 4.9404308e-06 1.4472834e-05 -325.98584 0 337400 -325.98584 -325.98584 3.0219982e-07 8.7002021e-07 1.2106846e-06 -1.1741053e-06 -325.98584 0 337444 -325.98584 -325.98584 -3.3253299e-08 -2.3599481e-08 -2.5032797e-08 -5.1127618e-08 -325.98584 0 Loop time of 1.43541 on 1 procs for 1028 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.985670407 -325.985838683 -325.985838683 Force two-norm initial, final = 0.203212 7.97725e-11 Force max component initial, final = 0.159617 6.38613e-11 Final line search alpha, max atom move = 1 6.38613e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2371 | 1.2371 | 1.2371 | 0.0 | 86.18 Neigh | 0.016729 | 0.016729 | 0.016729 | 0.0 | 1.17 Comm | 0.04556 | 0.04556 | 0.04556 | 0.0 | 3.17 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.02 Modify | 0.0019813 | 0.0019813 | 0.0019813 | 0.0 | 0.14 Other | | 0.1337 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 337444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337444 -325.9858 -325.9858 -33.27573 -19.50863 -26.267252 -54.051308 -325.9858 0 337500 -325.98581 -325.98581 1.9984605 3.0305879 0.3935349 2.5712586 -325.98581 0 337600 -325.98581 -325.98581 0.0043404573 0.0017219258 0.00065751153 0.010641934 -325.98581 0 337700 -325.98581 -325.98581 -0.0013096424 -0.00094448679 -0.0014151499 -0.0015692904 -325.98581 0 337800 -325.98581 -325.98581 -1.3657464e-05 2.0179054e-05 -7.4361596e-05 1.3210149e-05 -325.98581 0 337900 -325.98581 -325.98581 4.0451558e-09 -1.635726e-09 6.1261634e-09 7.64503e-09 -325.98581 0 337968 -325.98581 -325.98581 1.8360922e-08 2.065504e-08 1.0906933e-08 2.3520793e-08 -325.98581 0 Loop time of 0.728512 on 1 procs for 524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.985801608 -325.98581467 -325.98581467 Force two-norm initial, final = 0.0803809 4.15839e-11 Force max component initial, final = 0.0675167 2.93799e-11 Final line search alpha, max atom move = 1 2.93799e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62962 | 0.62962 | 0.62962 | 0.0 | 86.42 Neigh | 0.0070283 | 0.0070283 | 0.0070283 | 0.0 | 0.96 Comm | 0.02295 | 0.02295 | 0.02295 | 0.0 | 3.15 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.14 Other | | 0.06779 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 10 Dangerous builds = 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 : 337968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337968 -326.0088 -326.0088 -39.844995 71.756992 -11.06095 -180.23103 -326.0088 0 338000 -326.00898 -326.00898 0.1743874 0.19853279 -3.1187111 3.4433405 -326.00898 0 338100 -326.009 -326.009 -0.13292068 0.055323769 -0.023424023 -0.43066178 -326.009 0 338200 -326.009 -326.009 -0.50339599 0.19805088 -1.0146171 -0.69362177 -326.009 0 338300 -326.009 -326.009 0.12738359 0.20008912 -0.22098826 0.40304991 -326.009 0 338400 -326.009 -326.009 0.09696247 0.14116952 0.28507452 -0.13535662 -326.009 0 338467 -326.009 -326.009 -0.0027187994 0.0012304643 -0.0028652375 -0.006521625 -326.009 0 Loop time of 0.713353 on 1 procs for 499 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 = -326.0087955 -326.0089995 -326.0089995 Force two-norm initial, final = 0.250892 9.6132e-06 Force max component initial, final = 0.225123 8.14616e-06 Final line search alpha, max atom move = 1 8.14616e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59808 | 0.59808 | 0.59808 | 0.0 | 83.84 Neigh | 0.026356 | 0.026356 | 0.026356 | 0.0 | 3.69 Comm | 0.023394 | 0.023394 | 0.023394 | 0.0 | 3.28 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.13 Other | | 0.06442 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 338467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338467 -326.05452 -326.05452 -45.58015 175.83601 -11.52961 -301.04685 -326.05452 0 338500 -326.05512 -326.05512 -7.3478775 -1.5417384 -13.158782 -7.3431122 -326.05512 0 338600 -326.05515 -326.05515 -0.059218912 -0.0083467117 0.64000434 -0.80931437 -326.05515 0 338700 -326.05515 -326.05515 -0.09482897 -0.47296974 0.067475411 0.12100742 -326.05515 0 338800 -326.05515 -326.05515 0.098681556 0.10598698 0.10558595 0.084471741 -326.05515 0 338900 -326.05515 -326.05515 0.00014797675 -0.00029687229 0.00096300279 -0.00022220025 -326.05515 0 338973 -326.05515 -326.05515 -1.7172043e-05 -6.7041133e-05 2.3053282e-05 -7.5282763e-06 -326.05515 0 Loop time of 0.728824 on 1 procs for 506 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 = -326.054518454 -326.055147804 -326.055147804 Force two-norm initial, final = 0.450774 8.93132e-08 Force max component initial, final = 0.37601 8.37214e-08 Final line search alpha, max atom move = 1 8.37214e-08 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60659 | 0.60659 | 0.60659 | 0.0 | 83.23 Neigh | 0.030789 | 0.030789 | 0.030789 | 0.0 | 4.22 Comm | 0.024413 | 0.024413 | 0.024413 | 0.0 | 3.35 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.13 Other | | 0.06587 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 44 Dangerous builds = 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 : 338973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338973 -326.12204 -326.12204 -82.921141 233.08295 -19.560712 -462.28566 -326.12204 0 339000 -326.12337 -326.12337 -16.099613 -16.435943 -5.2292022 -26.633693 -326.12337 0 339100 -326.12347 -326.12347 -9.1484967 -15.428609 -9.4905952 -2.5262856 -326.12347 0 339200 -326.12348 -326.12348 0.64571038 1.4202924 0.50814091 0.0086978402 -326.12348 0 339300 -326.12348 -326.12348 0.051159735 -0.18682228 0.18972908 0.1505724 -326.12348 0 339400 -326.12348 -326.12348 0.041596903 0.088066065 -0.076661833 0.11338648 -326.12348 0 339500 -326.12348 -326.12348 -0.0012593379 0.00054999995 -0.0041553575 -0.00017265611 -326.12348 0 339600 -326.12348 -326.12348 -7.5107647e-05 0.00012378429 -9.7972039e-05 -0.00025113519 -326.12348 0 339632 -326.12348 -326.12348 9.7650987e-05 -3.1745526e-05 5.7262553e-05 0.00026743593 -326.12348 0 Loop time of 0.986495 on 1 procs for 659 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.122037853 -326.12348245 -326.12348245 Force two-norm initial, final = 0.669134 3.44376e-07 Force max component initial, final = 0.577357 3.34028e-07 Final line search alpha, max atom move = 1 3.34028e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79709 | 0.79709 | 0.79709 | 0.0 | 80.80 Neigh | 0.067794 | 0.067794 | 0.067794 | 0.0 | 6.87 Comm | 0.034458 | 0.034458 | 0.034458 | 0.0 | 3.49 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0012619 | 0.0012619 | 0.0012619 | 0.0 | 0.13 Other | | 0.08568 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339632 -326.20982 -326.20982 -133.27305 272.50379 -22.116219 -650.20671 -326.20982 0 339700 -326.21231 -326.21231 -10.541213 3.7086393 -19.97826 -15.354019 -326.21231 0 339800 -326.21239 -326.21239 -0.75793388 -1.1444331 -0.10188512 -1.0274834 -326.21239 0 339900 -326.21239 -326.21239 -0.21455932 -1.5037808 0.65711295 0.20298989 -326.21239 0 340000 -326.21239 -326.21239 -0.181618 -0.18263473 -0.11213859 -0.25008069 -326.21239 0 340100 -326.21239 -326.21239 7.6051121e-06 -0.00036685806 0.00050804818 -0.00011837478 -326.21239 0 340200 -326.21239 -326.21239 9.58577e-06 1.1604334e-05 7.3616891e-06 9.7912873e-06 -326.21239 0 340221 -326.21239 -326.21239 7.8988559e-06 5.7072856e-06 5.4305258e-06 1.2558756e-05 -326.21239 0 Loop time of 0.901482 on 1 procs for 589 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.209816387 -326.21238942 -326.21238942 Force two-norm initial, final = 0.908134 2.4355e-08 Force max component initial, final = 0.811953 1.56843e-08 Final line search alpha, max atom move = 1 1.56843e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70408 | 0.70408 | 0.70408 | 0.0 | 78.10 Neigh | 0.087428 | 0.087428 | 0.087428 | 0.0 | 9.70 Comm | 0.032418 | 0.032418 | 0.032418 | 0.0 | 3.60 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.12 Other | | 0.07628 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340221 -326.31571 -326.31571 -161.77452 310.98032 -27.122015 -769.18187 -326.31571 0 340300 -326.31935 -326.31935 17.363028 6.8940754 30.564621 14.630387 -326.31935 0 340400 -326.31947 -326.31947 0.15939451 0.56052682 0.35956788 -0.44191116 -326.31947 0 340500 -326.31948 -326.31948 0.30322539 0.091343189 0.56585659 0.25247639 -326.31948 0 340600 -326.31948 -326.31948 0.092095682 0.23524505 1.2461108 -1.2050688 -326.31948 0 340700 -326.31948 -326.31948 -0.0043889577 0.024024103 -0.064799269 0.027608293 -326.31948 0 340800 -326.31948 -326.31948 0.00047658321 0.0022092805 0.00037267361 -0.0011522045 -326.31948 0 340900 -326.31948 -326.31948 -2.339169e-05 -2.3482443e-05 -7.4311115e-05 2.7618489e-05 -326.31948 0 341000 -326.31948 -326.31948 -4.5444473e-08 -3.3511313e-08 -3.7021456e-08 -6.5800649e-08 -326.31948 0 341100 -326.31948 -326.31948 7.9410885e-09 1.2554386e-08 1.0789858e-08 4.7902161e-10 -326.31948 0 341111 -326.31948 -326.31948 -8.1971997e-10 -1.9893108e-09 -2.9692235e-10 -1.7292675e-10 -326.31948 0 Loop time of 1.31422 on 1 procs for 890 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.315707105 -326.319476615 -326.319476615 Force two-norm initial, final = 1.06948 4.15506e-12 Force max component initial, final = 0.960345 2.48259e-12 Final line search alpha, max atom move = 1 2.48259e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0629 | 1.0629 | 1.0629 | 0.0 | 80.88 Neigh | 0.088897 | 0.088897 | 0.088897 | 0.0 | 6.76 Comm | 0.045369 | 0.045369 | 0.045369 | 0.0 | 3.45 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.02 Modify | 0.0016968 | 0.0016968 | 0.0016968 | 0.0 | 0.13 Other | | 0.1151 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 129 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341111 -326.43608 -326.43608 -165.99602 357.50861 -38.229536 -817.26715 -326.43608 0 341200 -326.4407 -326.4407 -11.405767 -0.61654257 -69.100892 35.500133 -326.4407 0 341300 -326.44079 -326.44079 -0.74838575 0.29456671 -1.164643 -1.375081 -326.44079 0 341400 -326.4408 -326.4408 -0.36606134 -1.4773785 0.16275731 0.21643712 -326.4408 0 341500 -326.4408 -326.4408 0.33749899 0.69731579 0.41642949 -0.10124832 -326.4408 0 341600 -326.4408 -326.4408 0.14007418 0.33233119 0.12972124 -0.041829896 -326.4408 0 341614 -326.4408 -326.4408 0.022154362 0.0057345305 0.046833091 0.013895465 -326.4408 0 Loop time of 0.799904 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.436078219 -326.440796138 -326.440796138 Force two-norm initial, final = 1.15293 7.57857e-05 Force max component initial, final = 1.02012 5.84492e-05 Final line search alpha, max atom move = 1 5.84492e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60399 | 0.60399 | 0.60399 | 0.0 | 75.51 Neigh | 0.098589 | 0.098589 | 0.098589 | 0.0 | 12.33 Comm | 0.030028 | 0.030028 | 0.030028 | 0.0 | 3.75 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.12 Other | | 0.06616 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 142 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341614 -326.56592 -326.56592 -178.63327 368.04189 -33.226182 -870.71553 -326.56592 0 341700 -326.57107 -326.57107 -10.581723 -26.740573 -1.4119128 -3.5926822 -326.57107 0 341800 -326.57125 -326.57125 -7.4391887 -11.083113 -6.3402333 -4.8942193 -326.57125 0 341900 -326.57125 -326.57125 -1.026925 -0.047978717 -1.6147681 -1.4180281 -326.57125 0 342000 -326.57125 -326.57125 0.075427303 0.29415669 0.033752792 -0.10162757 -326.57125 0 342100 -326.57125 -326.57125 0.28252023 0.24721123 0.13921514 0.46113431 -326.57125 0 342200 -326.57125 -326.57125 0.0028559301 0.015802425 -0.003375577 -0.0038590578 -326.57125 0 342300 -326.57125 -326.57125 4.7072788e-05 6.1192491e-05 5.5680928e-05 2.4344945e-05 -326.57125 0 342400 -326.57125 -326.57125 -4.0451387e-08 -1.773208e-08 -7.4493714e-08 -2.9128368e-08 -326.57125 0 342467 -326.57125 -326.57125 1.9569263e-11 6.1566698e-10 -1.2996252e-09 7.4266603e-10 -326.57125 0 Loop time of 1.28356 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.56592178 -326.571253809 -326.571253809 Force two-norm initial, final = 1.22195 1.52882e-11 Force max component initial, final = 1.08655 3.75489e-12 Final line search alpha, max atom move = 1 3.75489e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0195 | 1.0195 | 1.0195 | 0.0 | 79.43 Neigh | 0.1053 | 0.1053 | 0.1053 | 0.0 | 8.20 Comm | 0.045539 | 0.045539 | 0.045539 | 0.0 | 3.55 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.02 Modify | 0.0016508 | 0.0016508 | 0.0016508 | 0.0 | 0.13 Other | | 0.1113 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 152 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342467 -326.69829 -326.69829 -179.64671 358.42657 -22.251727 -875.11497 -326.69829 0 342500 -326.70332 -326.70332 -47.77953 -125.7634 28.963385 -46.538575 -326.70332 0 342600 -326.7039 -326.7039 -19.897143 -5.9483109 -44.487777 -9.2553402 -326.7039 0 342700 -326.70394 -326.70394 -1.3244157 -2.6601166 -2.5602677 1.2471371 -326.70394 0 342800 -326.70394 -326.70394 -0.76292516 0.33143915 -0.32551893 -2.2946957 -326.70394 0 342900 -326.70394 -326.70394 -0.2498587 -0.95561625 0.17777281 0.028267346 -326.70394 0 343000 -326.70394 -326.70394 0.12099084 0.090206536 -0.12084608 0.39361207 -326.70394 0 343100 -326.70394 -326.70394 -0.015357604 -0.027576745 -0.053618797 0.035122731 -326.70394 0 343200 -326.70394 -326.70394 0.0015125736 0.0014044378 0.0013866056 0.0017466773 -326.70394 0 343300 -326.70394 -326.70394 5.9939136e-05 0.0001048771 4.8933522e-05 2.6006784e-05 -326.70394 0 343303 -326.70394 -326.70394 -3.814619e-05 -5.1175366e-05 -3.4142047e-05 -2.9121158e-05 -326.70394 0 Loop time of 1.24094 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.698289742 -326.703938568 -326.703938568 Force two-norm initial, final = 1.22277 8.60802e-08 Force max component initial, final = 1.09174 6.38106e-08 Final line search alpha, max atom move = 1 6.38106e-08 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0019 | 1.0019 | 1.0019 | 0.0 | 80.74 Neigh | 0.085226 | 0.085226 | 0.085226 | 0.0 | 6.87 Comm | 0.043071 | 0.043071 | 0.043071 | 0.0 | 3.47 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.02 Modify | 0.0016325 | 0.0016325 | 0.0016325 | 0.0 | 0.13 Other | | 0.1088 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343303 -326.82521 -326.82521 -201.86683 273.1594 -5.954802 -872.80509 -326.82521 0 343400 -326.83048 -326.83048 -20.508098 -27.95784 -63.046045 29.479592 -326.83048 0 343500 -326.83059 -326.83059 0.64035112 -0.056481956 1.0694379 0.90809738 -326.83059 0 343600 -326.83059 -326.83059 -0.23999917 0.17570058 -0.76512836 -0.13056974 -326.83059 0 343700 -326.83059 -326.83059 -0.073091169 0.014550076 -0.20796221 -0.025861368 -326.83059 0 343800 -326.83059 -326.83059 -0.00060323339 0.00079823835 -0.011035308 0.0084273698 -326.83059 0 343900 -326.83059 -326.83059 -5.5059248e-05 2.0730259e-05 6.7006676e-05 -0.00025291468 -326.83059 0 344000 -326.83059 -326.83059 -1.4430615e-05 -2.5847568e-05 -1.2490246e-05 -4.9540301e-06 -326.83059 0 344011 -326.83059 -326.83059 -4.2648267e-08 4.255794e-07 -2.6378479e-06 2.0843237e-06 -326.83059 0 Loop time of 1.08512 on 1 procs for 708 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 = -326.825208035 -326.830590007 -326.830590007 Force two-norm initial, final = 1.18171 4.91361e-09 Force max component initial, final = 1.08856 3.28922e-09 Final line search alpha, max atom move = 1 3.28922e-09 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8518 | 0.8518 | 0.8518 | 0.0 | 78.50 Neigh | 0.1005 | 0.1005 | 0.1005 | 0.0 | 9.26 Comm | 0.039202 | 0.039202 | 0.039202 | 0.0 | 3.61 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0013585 | 0.0013585 | 0.0013585 | 0.0 | 0.13 Other | | 0.09204 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 146 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344011 -326.93774 -326.93774 -194.07617 188.64989 -5.497609 -765.38078 -326.93774 0 344100 -326.94172 -326.94172 -1.2563233 9.2144406 -21.536653 8.5532427 -326.94172 0 344200 -326.94178 -326.94178 -2.2620912 -1.8515519 -3.2188719 -1.7158498 -326.94178 0 344300 -326.94178 -326.94178 -1.031644 -1.7715756 -0.77134542 -0.55201089 -326.94178 0 344400 -326.94178 -326.94178 -0.049645926 -0.15781714 -0.16448841 0.17336778 -326.94178 0 344500 -326.94178 -326.94178 -0.028963331 -0.11147179 -0.002221894 0.026803687 -326.94178 0 344600 -326.94178 -326.94178 0.0047593188 -0.035119825 -0.01211592 0.061513701 -326.94178 0 344620 -326.94178 -326.94178 -0.063027291 -0.072750984 -0.0321359 -0.084194988 -326.94178 0 Loop time of 0.906255 on 1 procs for 609 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.937743644 -326.94177684 -326.94177684 Force two-norm initial, final = 1.02009 0.000147415 Force max component initial, final = 0.954317 0.000104991 Final line search alpha, max atom move = 1 0.000104991 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72624 | 0.72624 | 0.72624 | 0.0 | 80.14 Neigh | 0.068207 | 0.068207 | 0.068207 | 0.0 | 7.53 Comm | 0.031786 | 0.031786 | 0.031786 | 0.0 | 3.51 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.13 Other | | 0.07868 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344620 -327.02612 -327.02612 -173.64064 92.061675 13.785436 -626.76903 -327.02612 0 344700 -327.02859 -327.02859 -8.8384844 -0.14835502 -25.062215 -1.3048833 -327.02859 0 344800 -327.02866 -327.02866 -0.24440225 0.10119484 -0.55168124 -0.28272036 -327.02866 0 344900 -327.02866 -327.02866 0.062164336 0.19499163 0.60032269 -0.60882131 -327.02866 0 345000 -327.02866 -327.02866 0.00065016005 -0.0016994843 0.0031972702 0.00045269419 -327.02866 0 345024 -327.02866 -327.02866 0.00052756641 0.0026143689 -0.00030599643 -0.00072567324 -327.02866 0 Loop time of 0.624659 on 1 procs for 404 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 = -327.026118544 -327.028657919 -327.028657919 Force two-norm initial, final = 0.818155 5.60057e-06 Force max component initial, final = 0.781301 3.25792e-06 Final line search alpha, max atom move = 1 3.25792e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48218 | 0.48218 | 0.48218 | 0.0 | 77.19 Neigh | 0.066082 | 0.066082 | 0.066082 | 0.0 | 10.58 Comm | 0.02297 | 0.02297 | 0.02297 | 0.0 | 3.68 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.12 Other | | 0.05254 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345024 -327.07986 -327.07986 -135.98203 -75.912708 67.989858 -400.02323 -327.07986 0 345100 -327.08086 -327.08086 -9.7010063 -18.656978 -10.217137 -0.22890398 -327.08086 0 345200 -327.08089 -327.08089 3.9239866 2.0047434 7.113836 2.6533804 -327.08089 0 345300 -327.0809 -327.0809 0.24452105 -0.43874929 0.14958496 1.0227275 -327.0809 0 345400 -327.0809 -327.0809 0.0052592799 -0.0025112049 0.0020781415 0.016210903 -327.0809 0 345456 -327.0809 -327.0809 -0.00079095935 5.1667483e-06 -0.0012049441 -0.0011731007 -327.0809 0 Loop time of 0.664965 on 1 procs for 432 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 = -327.079857614 -327.080896593 -327.080896593 Force two-norm initial, final = 0.531693 2.83157e-06 Force max component initial, final = 0.498555 1.50145e-06 Final line search alpha, max atom move = 1 1.50145e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5173 | 0.5173 | 0.5173 | 0.0 | 77.79 Neigh | 0.066348 | 0.066348 | 0.066348 | 0.0 | 9.98 Comm | 0.024134 | 0.024134 | 0.024134 | 0.0 | 3.63 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.12 Other | | 0.05622 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345456 -327.0945 -327.0945 -41.568999 -148.73215 113.10446 -89.079301 -327.0945 0 345500 -327.0946 -327.0946 -10.125435 -4.3982605 -16.307284 -9.6707613 -327.0946 0 345600 -327.09461 -327.09461 -1.082844 -0.62568117 -0.67233249 -1.9505184 -327.09461 0 345700 -327.09461 -327.09461 -0.18197153 -1.6704146 0.05673023 1.0677697 -327.09461 0 345800 -327.09461 -327.09461 -0.077998372 -0.0026381657 0.14848541 -0.37984236 -327.09461 0 345900 -327.09461 -327.09461 0.010395148 0.053268515 0.013949957 -0.036033028 -327.09461 0 345925 -327.09461 -327.09461 -0.0017839489 -0.0016775176 -0.0011300708 -0.0025442582 -327.09461 0 Loop time of 0.69555 on 1 procs for 469 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.094495954 -327.094609336 -327.094609336 Force two-norm initial, final = 0.261549 1.06697e-05 Force max component initial, final = 0.18534 3.17047e-06 Final line search alpha, max atom move = 1 3.17047e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56559 | 0.56559 | 0.56559 | 0.0 | 81.32 Neigh | 0.044128 | 0.044128 | 0.044128 | 0.0 | 6.34 Comm | 0.023923 | 0.023923 | 0.023923 | 0.0 | 3.44 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.13 Other | | 0.06087 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345925 -327.06863 -327.06863 73.826229 -168.98053 193.50562 196.9536 -327.06863 0 346000 -327.06897 -327.06897 3.7739632 5.5950617 -2.9874075 8.7142354 -327.06897 0 346100 -327.06898 -327.06898 1.7210251 3.1006377 0.28365559 1.7787822 -327.06898 0 346200 -327.06898 -327.06898 -0.77438194 -1.3044311 -2.1396454 1.1209308 -327.06898 0 346300 -327.06898 -327.06898 1.0337109 1.254087 1.9554801 -0.10843446 -327.06898 0 346400 -327.06898 -327.06898 0.04469745 -0.10555528 0.023630061 0.21601757 -327.06898 0 346500 -327.06898 -327.06898 -0.053724532 0.078539916 0.012019427 -0.25173294 -327.06898 0 346600 -327.06898 -327.06898 0.12768999 -0.024190184 0.15989815 0.24736202 -327.06898 0 346650 -327.06898 -327.06898 0.0094604362 -0.029064855 -0.037001106 0.094447269 -327.06898 0 Loop time of 1.04032 on 1 procs for 725 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 = -327.068628223 -327.068977756 -327.068977756 Force two-norm initial, final = 0.411047 0.000141109 Force max component initial, final = 0.24542 0.000117688 Final line search alpha, max atom move = 1 0.000117688 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86659 | 0.86659 | 0.86659 | 0.0 | 83.30 Neigh | 0.044361 | 0.044361 | 0.044361 | 0.0 | 4.26 Comm | 0.0344 | 0.0344 | 0.0344 | 0.0 | 3.31 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0013998 | 0.0013998 | 0.0013998 | 0.0 | 0.13 Other | | 0.09337 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 64 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346650 -327.00941 -327.00941 128.37497 -261.48425 216.33684 430.27231 -327.00941 0 346700 -327.01067 -327.01067 14.56221 15.938292 -3.3834084 31.131746 -327.01067 0 346800 -327.01072 -327.01072 1.0415117 1.0085053 1.5083879 0.60764192 -327.01072 0 346900 -327.01072 -327.01072 0.14154666 0.171862 0.09075715 0.16202083 -327.01072 0 347000 -327.01072 -327.01072 -0.40273843 -0.43482779 -0.34103218 -0.43235532 -327.01072 0 347100 -327.01072 -327.01072 0.0011311815 -0.00032855637 0.0031711134 0.00055098744 -327.01072 0 347120 -327.01072 -327.01072 -0.00038750514 -0.00036349152 5.3207492e-05 -0.0008522314 -327.01072 0 Loop time of 0.705698 on 1 procs for 470 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.009412804 -327.010720796 -327.010720796 Force two-norm initial, final = 0.70092 2.11238e-06 Force max component initial, final = 0.536196 1.06197e-06 Final line search alpha, max atom move = 1 1.06197e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56099 | 0.56099 | 0.56099 | 0.0 | 79.49 Neigh | 0.058275 | 0.058275 | 0.058275 | 0.0 | 8.26 Comm | 0.024759 | 0.024759 | 0.024759 | 0.0 | 3.51 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.13 Other | | 0.06064 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 84 Dangerous builds = 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 : 347120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347120 -326.92537 -326.92537 137.7613 -367.91315 186.85414 594.34292 -326.92537 0 347200 -326.92772 -326.92772 -10.467038 -7.1138386 -6.8802833 -17.406992 -326.92772 0 347300 -326.92775 -326.92775 1.9211019 2.4278118 4.5003269 -1.1648331 -326.92775 0 347400 -326.92775 -326.92775 -0.0019735121 0.044987677 1.2853289 -1.3362371 -326.92775 0 347500 -326.92775 -326.92775 0.20344908 0.41417331 0.017795486 0.17837844 -326.92775 0 347600 -326.92775 -326.92775 0.0059419834 0.0024699366 0.012004146 0.0033518681 -326.92775 0 347700 -326.92775 -326.92775 0.00059824664 -0.00019105822 0.0008875722 0.0010982259 -326.92775 0 347800 -326.92775 -326.92775 0.00021436924 0.0005554737 1.0404497e-05 7.7229521e-05 -326.92775 0 347900 -326.92775 -326.92775 -2.0578677e-08 9.0156428e-08 -1.2590809e-07 -2.5984372e-08 -326.92775 0 347942 -326.92775 -326.92775 -3.7778753e-08 -3.0714188e-08 -5.9742125e-08 -2.2879946e-08 -326.92775 0 Loop time of 1.16789 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.925365415 -326.927750005 -326.927750005 Force two-norm initial, final = 0.927228 9.21287e-11 Force max component initial, final = 0.740756 7.44586e-11 Final line search alpha, max atom move = 1 7.44586e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98342 | 0.98342 | 0.98342 | 0.0 | 84.20 Neigh | 0.038855 | 0.038855 | 0.038855 | 0.0 | 3.33 Comm | 0.038076 | 0.038076 | 0.038076 | 0.0 | 3.26 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.0015755 | 0.0015755 | 0.0015755 | 0.0 | 0.13 Other | | 0.1057 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 347942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347942 -326.85565 -326.85565 171.58966 26.532124 -57.707032 545.94388 -326.85565 0 348000 -326.8575 -326.8575 -3.0331842 37.927199 17.79827 -64.825021 -326.8575 0 348100 -326.85755 -326.85755 -0.13944746 -0.66347955 1.6574923 -1.4123551 -326.85755 0 348200 -326.85756 -326.85756 -1.7267819 -1.2841711 -2.6632756 -1.2328991 -326.85756 0 348300 -326.85756 -326.85756 -0.012458342 -0.074662299 0.034537818 0.0027494547 -326.85756 0 348400 -326.85756 -326.85756 -0.00024170408 -0.0017479193 0.0015658035 -0.00054299648 -326.85756 0 348463 -326.85756 -326.85756 6.8623597e-05 4.283168e-06 -0.00023573885 0.00043732647 -326.85756 0 Loop time of 0.780353 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 = -326.855652093 -326.857558697 -326.857558697 Force two-norm initial, final = 0.709118 6.82063e-07 Force max component initial, final = 0.680536 5.45121e-07 Final line search alpha, max atom move = 1 5.45121e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62299 | 0.62299 | 0.62299 | 0.0 | 79.83 Neigh | 0.061301 | 0.061301 | 0.061301 | 0.0 | 7.86 Comm | 0.027402 | 0.027402 | 0.027402 | 0.0 | 3.51 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.13 Other | | 0.06753 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348463 -326.74831 -326.74831 196.0495 -362.8165 172.7214 778.24359 -326.74831 0 348500 -326.75195 -326.75195 2.2252208 2.9560578 5.5119801 -1.7923756 -326.75195 0 348600 -326.75216 -326.75216 1.4878094 9.7168156 3.3586612 -8.6120487 -326.75216 0 348700 -326.75216 -326.75216 -0.90730942 0.02075789 -1.1065187 -1.6361675 -326.75216 0 348800 -326.75216 -326.75216 -0.35374282 -0.07641999 -0.9793283 -0.0054801815 -326.75216 0 348900 -326.75216 -326.75216 -0.063394193 -0.21138303 0.11666688 -0.095466435 -326.75216 0 349000 -326.75216 -326.75216 -0.0013102361 -0.00029306993 -0.004054609 0.00041697076 -326.75216 0 349007 -326.75216 -326.75216 0.002210209 0.0072609842 0.0033550695 -0.0039854268 -326.75216 0 Loop time of 0.815616 on 1 procs for 544 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.748306551 -326.752161693 -326.752161693 Force two-norm initial, final = 1.12701 1.11702e-05 Force max component initial, final = 0.970316 9.05739e-06 Final line search alpha, max atom move = 1 9.05739e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65541 | 0.65541 | 0.65541 | 0.0 | 80.36 Neigh | 0.059499 | 0.059499 | 0.059499 | 0.0 | 7.29 Comm | 0.02836 | 0.02836 | 0.02836 | 0.0 | 3.48 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.0013361 | 0.0013361 | 0.0013361 | 0.0 | 0.16 Other | | 0.07083 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349007 -326.64154 -326.64154 217.04704 -352.5181 165.45823 838.20101 -326.64154 0 349100 -326.64567 -326.64567 1.2949973 1.2655146 0.71003625 1.9094409 -326.64567 0 349200 -326.64568 -326.64568 0.45793196 -0.31321379 0.71603393 0.97097573 -326.64568 0 349300 -326.64568 -326.64568 -0.44135633 -2.0981894 0.61521412 0.15890626 -326.64568 0 349400 -326.64568 -326.64568 1.0153232 0.63181528 1.8075368 0.60661762 -326.64568 0 349500 -326.64568 -326.64568 0.0009564952 0.27282925 -0.15298362 -0.11697614 -326.64568 0 349600 -326.64568 -326.64568 -0.020717489 -0.012902095 -0.010487771 -0.038762602 -326.64568 0 349700 -326.64568 -326.64568 -0.026403705 -0.023731189 -0.01976452 -0.035715406 -326.64568 0 349774 -326.64568 -326.64568 0.014051143 0.016254871 0.0095041773 0.016394381 -326.64568 0 Loop time of 1.10228 on 1 procs for 767 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.641536449 -326.645677889 -326.645677889 Force two-norm initial, final = 1.18738 3.16154e-05 Force max component initial, final = 1.0453 2.04428e-05 Final line search alpha, max atom move = 1 2.04428e-05 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91925 | 0.91925 | 0.91925 | 0.0 | 83.40 Neigh | 0.044719 | 0.044719 | 0.044719 | 0.0 | 4.06 Comm | 0.036684 | 0.036684 | 0.036684 | 0.0 | 3.33 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0015204 | 0.0015204 | 0.0015204 | 0.0 | 0.14 Other | | 0.09992 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 349774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349774 -326.54201 -326.54201 207.2594 -325.27026 151.39481 795.65365 -326.54201 0 349800 -326.54523 -326.54523 57.809372 80.560927 19.006737 73.860454 -326.54523 0 349900 -326.54567 -326.54567 -0.037787452 -0.83807273 1.5555099 -0.83079949 -326.54567 0 350000 -326.54568 -326.54568 2.4567609 1.3540541 3.4441319 2.5720968 -326.54568 0 350100 -326.54568 -326.54568 1.986625 2.3013944 2.7240513 0.93442927 -326.54568 0 350200 -326.54568 -326.54568 -0.16355982 -0.2648196 0.46349854 -0.6893584 -326.54568 0 350300 -326.54568 -326.54568 -0.0079221427 0.014328581 -0.013352745 -0.024742265 -326.54568 0 350400 -326.54568 -326.54568 0.00048310176 0.00018025649 0.00064195084 0.00062709795 -326.54568 0 350500 -326.54568 -326.54568 -9.2590915e-08 7.4696811e-07 -9.3686634e-06 8.3439225e-06 -326.54568 0 350600 -326.54568 -326.54568 5.8462114e-09 -4.6654424e-09 2.3240615e-08 -1.0365382e-09 -326.54568 0 350700 -326.54568 -326.54568 -2.0690566e-09 -6.5058509e-09 1.8473336e-09 -1.5486525e-09 -326.54568 0 350728 -326.54568 -326.54568 -8.2254431e-11 -5.9934751e-10 2.9455558e-09 -2.5929715e-09 -326.54568 0 Loop time of 1.38057 on 1 procs for 954 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.54200586 -326.545681898 -326.545681898 Force two-norm initial, final = 1.12141 5.4424e-12 Force max component initial, final = 0.992484 3.67469e-12 Final line search alpha, max atom move = 1 3.67469e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1482 | 1.1482 | 1.1482 | 0.0 | 83.17 Neigh | 0.058644 | 0.058644 | 0.058644 | 0.0 | 4.25 Comm | 0.04629 | 0.04629 | 0.04629 | 0.0 | 3.35 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.02 Modify | 0.0018699 | 0.0018699 | 0.0018699 | 0.0 | 0.14 Other | | 0.1252 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350728 -326.45439 -326.45439 154.49786 -304.88439 107.66779 660.71019 -326.45439 0 350800 -326.457 -326.457 -11.247104 -4.8716209 -15.027593 -13.842098 -326.457 0 350900 -326.45703 -326.45703 2.0674979 2.1476259 3.157091 0.89777678 -326.45703 0 351000 -326.45703 -326.45703 0.098587765 0.52317211 -0.42062879 0.19321998 -326.45703 0 351100 -326.45703 -326.45703 0.025756428 0.050061431 0.060028125 -0.032820273 -326.45703 0 351200 -326.45703 -326.45703 0.014451474 0.020070466 0.031405998 -0.0081220435 -326.45703 0 351300 -326.45703 -326.45703 0.0005073004 -0.0021614018 0.0020475756 0.0016357275 -326.45703 0 351400 -326.45703 -326.45703 0.00021056789 0.00037190085 0.00098429154 -0.00072448871 -326.45703 0 351485 -326.45703 -326.45703 -1.0833286e-05 0.00017552208 1.8787156e-05 -0.00022680909 -326.45703 0 Loop time of 1.08405 on 1 procs for 757 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 = -326.454387528 -326.457033482 -326.457033482 Force two-norm initial, final = 0.946655 3.60411e-07 Force max component initial, final = 0.824355 2.8296e-07 Final line search alpha, max atom move = 1 2.8296e-07 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90873 | 0.90873 | 0.90873 | 0.0 | 83.83 Neigh | 0.039339 | 0.039339 | 0.039339 | 0.0 | 3.63 Comm | 0.035764 | 0.035764 | 0.035764 | 0.0 | 3.30 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0015004 | 0.0015004 | 0.0015004 | 0.0 | 0.14 Other | | 0.09854 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351485 -326.38259 -326.38259 93.327094 -307.13839 57.701358 529.41831 -326.38259 0 351500 -326.38402 -326.38402 -10.706158 -12.666006 -0.28171854 -19.170749 -326.38402 0 351600 -326.38428 -326.38428 0.49779744 -1.883745 1.4167104 1.9604269 -326.38428 0 351700 -326.38428 -326.38428 0.098631356 -1.2768868 -0.17249957 1.7452804 -326.38428 0 351800 -326.38428 -326.38428 0.65919799 0.48140941 0.93551497 0.56066959 -326.38428 0 351900 -326.38428 -326.38428 -0.030640093 -0.01645666 -0.0077862224 -0.067677396 -326.38428 0 352000 -326.38428 -326.38428 0.03220139 -0.024052999 0.04493908 0.075718089 -326.38428 0 352100 -326.38428 -326.38428 -0.0099691405 -0.0064220119 0.0046660824 -0.028151492 -326.38428 0 352200 -326.38428 -326.38428 -0.0012240002 0.00084366724 -0.0033756989 -0.001139969 -326.38428 0 352300 -326.38428 -326.38428 1.7631349e-06 1.5517576e-06 1.5974954e-06 2.1401515e-06 -326.38428 0 352344 -326.38428 -326.38428 1.8606077e-09 -1.0120816e-08 5.6590196e-09 1.0043619e-08 -326.38428 0 Loop time of 1.22151 on 1 procs for 859 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 = -326.382590641 -326.384284513 -326.384284513 Force two-norm initial, final = 0.7891 5.23046e-11 Force max component initial, final = 0.660669 1.26335e-11 Final line search alpha, max atom move = 1 1.26335e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0317 | 1.0317 | 1.0317 | 0.0 | 84.47 Neigh | 0.036403 | 0.036403 | 0.036403 | 0.0 | 2.98 Comm | 0.039799 | 0.039799 | 0.039799 | 0.0 | 3.26 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0016675 | 0.0016675 | 0.0016675 | 0.0 | 0.14 Other | | 0.1117 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352344 -326.32991 -326.32991 93.507054 -182.32288 61.491869 401.35217 -326.32991 0 352400 -326.33082 -326.33082 10.093358 13.437596 -1.4662462 18.308724 -326.33082 0 352500 -326.33087 -326.33087 -0.48918613 -3.127765 3.2187234 -1.5585167 -326.33087 0 352600 -326.33087 -326.33087 -0.33797885 -0.48989344 -0.050674659 -0.47336845 -326.33087 0 352700 -326.33087 -326.33087 0.01188124 -0.22922501 0.74609782 -0.48122909 -326.33087 0 352800 -326.33087 -326.33087 0.016349899 0.12546327 -0.024577536 -0.051836037 -326.33087 0 352884 -326.33087 -326.33087 0.0037209441 -0.00038562714 0.014170034 -0.0026215745 -326.33087 0 Loop time of 0.784475 on 1 procs for 540 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 = -326.329908924 -326.330873617 -326.330873617 Force two-norm initial, final = 0.572691 1.85006e-05 Force max component initial, final = 0.500915 1.76864e-05 Final line search alpha, max atom move = 1 1.76864e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64883 | 0.64883 | 0.64883 | 0.0 | 82.71 Neigh | 0.037564 | 0.037564 | 0.037564 | 0.0 | 4.79 Comm | 0.026353 | 0.026353 | 0.026353 | 0.0 | 3.36 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.13 Other | | 0.07053 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 54 Dangerous builds = 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 : 352884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352884 -326.29741 -326.29741 58.332087 -108.55461 37.682263 245.86861 -326.29741 0 352900 -326.29772 -326.29772 -11.899406 -1.0557953 30.962319 -65.604741 -326.29772 0 353000 -326.29778 -326.29778 -1.2519322 -1.3413283 -1.1048724 -1.3095958 -326.29778 0 353100 -326.29778 -326.29778 -0.30093231 -0.2903303 -0.35194671 -0.26051992 -326.29778 0 353200 -326.29778 -326.29778 -0.2213178 -0.31984515 -0.13093889 -0.21316938 -326.29778 0 353300 -326.29778 -326.29778 0.17613219 0.099430971 0.19331801 0.23564759 -326.29778 0 353400 -326.29778 -326.29778 -4.7981459e-06 -5.5661531e-05 -4.8883541e-05 9.0150634e-05 -326.29778 0 353500 -326.29778 -326.29778 1.8917735e-06 1.7411137e-06 -2.3020569e-05 2.6954775e-05 -326.29778 0 353600 -326.29778 -326.29778 -1.0005942e-07 -9.3439724e-08 -9.2797552e-08 -1.1394097e-07 -326.29778 0 353700 -326.29778 -326.29778 9.7973261e-09 3.022471e-08 -1.377928e-08 1.2946549e-08 -326.29778 0 353742 -326.29778 -326.29778 1.6702789e-09 -4.6078812e-09 3.933689e-09 5.6850289e-09 -326.29778 0 Loop time of 1.21339 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 = -326.297413789 -326.297780175 -326.297780175 Force two-norm initial, final = 0.349327 1.3782e-11 Force max component initial, final = 0.306897 7.09594e-12 Final line search alpha, max atom move = 1 7.09594e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0375 | 1.0375 | 1.0375 | 0.0 | 85.50 Neigh | 0.022485 | 0.022485 | 0.022485 | 0.0 | 1.85 Comm | 0.039094 | 0.039094 | 0.039094 | 0.0 | 3.22 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.03 Modify | 0.0016582 | 0.0016582 | 0.0016582 | 0.0 | 0.14 Other | | 0.1123 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 32 Dangerous builds = 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 : 353742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353742 -326.28594 -326.28594 21.530508 -32.2716 13.461627 83.401496 -326.28594 0 353800 -326.28599 -326.28599 0.44321063 1.8709327 -0.94920167 0.40790085 -326.28599 0 353900 -326.28599 -326.28599 -0.34657892 0.98207673 -0.83597083 -1.1858427 -326.28599 0 354000 -326.28599 -326.28599 0.084106942 0.12816909 -0.048536764 0.1726885 -326.28599 0 354100 -326.28599 -326.28599 0.0044666615 -0.047761571 0.011627364 0.049534192 -326.28599 0 354200 -326.28599 -326.28599 0.00072683492 0.00079006142 0.00096982414 0.00042061921 -326.28599 0 354300 -326.28599 -326.28599 -2.705677e-05 -2.6960409e-05 -2.9996892e-05 -2.4213008e-05 -326.28599 0 354333 -326.28599 -326.28599 -2.7617248e-06 -3.0952607e-06 -2.5889977e-06 -2.6009161e-06 -326.28599 0 Loop time of 0.818426 on 1 procs for 591 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.285942627 -326.285994031 -326.285994031 Force two-norm initial, final = 0.117217 7.6797e-09 Force max component initial, final = 0.104111 3.864e-09 Final line search alpha, max atom move = 1 3.864e-09 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7087 | 0.7087 | 0.7087 | 0.0 | 86.59 Neigh | 0.0056229 | 0.0056229 | 0.0056229 | 0.0 | 0.69 Comm | 0.025862 | 0.025862 | 0.025862 | 0.0 | 3.16 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.14 Other | | 0.07694 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 354333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354333 -326.29649 -326.29649 -50.944633 21.683702 -40.782564 -133.73504 -326.29649 0 354400 -326.2966 -326.2966 8.5883422 -2.2262516 6.4219514 21.569327 -326.2966 0 354500 -326.2966 -326.2966 1.5931486 0.54651468 1.5364916 2.6964394 -326.2966 0 354600 -326.2966 -326.2966 0.83578557 -0.29150914 0.57386562 2.2250002 -326.2966 0 354700 -326.29661 -326.29661 -1.4943401 -6.7916157 1.025035 1.2835603 -326.29661 0 354800 -326.29661 -326.29661 0.37046522 0.06258063 1.2993777 -0.2505627 -326.29661 0 354900 -326.29661 -326.29661 0.33593793 0.3385149 0.40327382 0.26602506 -326.29661 0 355000 -326.29661 -326.29661 0.16883752 0.10780236 0.14723472 0.25147548 -326.29661 0 355084 -326.29661 -326.29661 0.015090253 0.012131054 0.015385793 0.017753911 -326.29661 0 Loop time of 1.04851 on 1 procs for 751 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.296491653 -326.296605993 -326.296605993 Force two-norm initial, final = 0.181194 5.59036e-05 Force max component initial, final = 0.166947 2.21628e-05 Final line search alpha, max atom move = 1 2.21628e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89701 | 0.89701 | 0.89701 | 0.0 | 85.55 Neigh | 0.018136 | 0.018136 | 0.018136 | 0.0 | 1.73 Comm | 0.033553 | 0.033553 | 0.033553 | 0.0 | 3.20 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.0014336 | 0.0014336 | 0.0014336 | 0.0 | 0.14 Other | | 0.0982 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 355084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355084 -326.32946 -326.32946 -56.004967 135.23556 -56.203511 -247.04695 -326.32946 0 355100 -326.32978 -326.32978 -3.8237732 -8.9444619 1.2734815 -3.8003391 -326.32978 0 355200 -326.32983 -326.32983 -1.0952658 4.2244393 0.26899577 -7.7792325 -326.32983 0 355300 -326.32984 -326.32984 -0.35523032 -0.41682218 -0.60355606 -0.045312718 -326.32984 0 355400 -326.32984 -326.32984 -0.66627736 -0.1928701 -0.59146699 -1.214495 -326.32984 0 355500 -326.32984 -326.32984 0.31545353 0.41258613 -0.02321464 0.5569891 -326.32984 0 355600 -326.32984 -326.32984 0.0059879248 0.0054758385 0.0055984559 0.0068894799 -326.32984 0 355700 -326.32984 -326.32984 1.4626735e-05 1.2459668e-05 2.0644476e-05 1.0776061e-05 -326.32984 0 355800 -326.32984 -326.32984 -7.4386642e-07 -1.3008124e-07 -1.1587799e-06 -9.4273813e-07 -326.32984 0 355876 -326.32984 -326.32984 -1.5743802e-08 -2.4043256e-08 -3.4343573e-09 -1.9753792e-08 -326.32984 0 Loop time of 1.11294 on 1 procs for 792 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.329455024 -326.329839715 -326.329839715 Force two-norm initial, final = 0.368673 4.47888e-11 Force max component initial, final = 0.308381 3.00079e-11 Final line search alpha, max atom move = 1 3.00079e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94694 | 0.94694 | 0.94694 | 0.0 | 85.09 Neigh | 0.026458 | 0.026458 | 0.026458 | 0.0 | 2.38 Comm | 0.035766 | 0.035766 | 0.035766 | 0.0 | 3.21 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.001503 | 0.001503 | 0.001503 | 0.0 | 0.14 Other | | 0.1021 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 355876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355876 -326.38354 -326.38354 -41.303265 255.20163 -37.576825 -341.5346 -326.38354 0 355900 -326.38432 -326.38432 8.6605458 36.712265 -0.70583787 -10.02479 -326.38432 0 356000 -326.38439 -326.38439 -0.19546259 2.1634919 -2.4147224 -0.33515721 -326.38439 0 356100 -326.38439 -326.38439 -0.32384652 -2.8117476 -3.0286597 4.8688678 -326.38439 0 356200 -326.3844 -326.3844 -0.080614804 -0.4550269 -0.1476502 0.36083269 -326.3844 0 356300 -326.3844 -326.3844 -0.178608 -0.17334146 -0.26947728 -0.093005253 -326.3844 0 356400 -326.3844 -326.3844 -0.0014557544 -0.023717093 0.037302011 -0.017952182 -326.3844 0 356500 -326.3844 -326.3844 0.00052176642 0.00019169229 0.0007672441 0.00060636288 -326.3844 0 356600 -326.3844 -326.3844 1.2409852e-06 -7.0138546e-06 9.5155573e-06 1.221253e-06 -326.3844 0 356603 -326.3844 -326.3844 -5.0046546e-07 -3.8250189e-06 -2.6212837e-06 4.9449062e-06 -326.3844 0 Loop time of 1.03341 on 1 procs for 727 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 = -326.38353749 -326.384395734 -326.384395734 Force two-norm initial, final = 0.550169 4.56253e-08 Force max component initial, final = 0.426295 1.12964e-08 Final line search alpha, max atom move = 1 1.12964e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8693 | 0.8693 | 0.8693 | 0.0 | 84.12 Neigh | 0.034946 | 0.034946 | 0.034946 | 0.0 | 3.38 Comm | 0.033731 | 0.033731 | 0.033731 | 0.0 | 3.26 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.001379 | 0.001379 | 0.001379 | 0.0 | 0.13 Other | | 0.09383 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 356603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356603 -326.45712 -326.45712 -107.98689 272.6485 -71.670317 -524.93886 -326.45712 0 356700 -326.45885 -326.45885 -2.497237 -2.799217 -0.87455801 -3.8179359 -326.45885 0 356800 -326.45887 -326.45887 0.35224269 1.193905 0.16588011 -0.30305704 -326.45887 0 356900 -326.45887 -326.45887 -0.016808243 0.29307376 -1.8680286 1.5245301 -326.45887 0 357000 -326.45887 -326.45887 -0.005887307 0.011078062 -0.035430494 0.0066905104 -326.45887 0 357060 -326.45887 -326.45887 -0.00042155705 -0.0014108611 3.285108e-05 0.00011333885 -326.45887 0 Loop time of 0.697467 on 1 procs for 457 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.457124512 -326.458869136 -326.458869136 Force two-norm initial, final = 0.76554 3.45302e-06 Force max component initial, final = 0.655172 1.76036e-06 Final line search alpha, max atom move = 1 1.76036e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54786 | 0.54786 | 0.54786 | 0.0 | 78.55 Neigh | 0.06451 | 0.06451 | 0.06451 | 0.0 | 9.25 Comm | 0.024825 | 0.024825 | 0.024825 | 0.0 | 3.56 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.12 Other | | 0.0593 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357060 -326.54617 -326.54617 -148.70277 294.89256 -104.80522 -636.19564 -326.54617 0 357100 -326.54866 -326.54866 -5.0186666 -8.2472382 -10.14313 3.3343682 -326.54866 0 357200 -326.54877 -326.54877 -9.0772842 -9.2417313 -3.8660523 -14.124069 -326.54877 0 357300 -326.54877 -326.54877 0.39780692 0.97211085 -1.0766598 1.2979697 -326.54877 0 357400 -326.54877 -326.54877 0.15339465 0.56957159 0.13790323 -0.24729088 -326.54877 0 357500 -326.54877 -326.54877 0.045391842 0.13582884 0.019258995 -0.018912309 -326.54877 0 357600 -326.54877 -326.54877 -0.039285448 -0.08546566 0.0024818875 -0.034872571 -326.54877 0 357675 -326.54877 -326.54877 2.3488558e-05 -0.00013324897 -3.5065931e-05 0.00023878057 -326.54877 0 Loop time of 0.906665 on 1 procs for 615 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.546165254 -326.548772603 -326.548772603 Force two-norm initial, final = 0.912114 6.98371e-07 Force max component initial, final = 0.793917 2.98004e-07 Final line search alpha, max atom move = 1 2.98004e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7384 | 0.7384 | 0.7384 | 0.0 | 81.44 Neigh | 0.056677 | 0.056677 | 0.056677 | 0.0 | 6.25 Comm | 0.030793 | 0.030793 | 0.030793 | 0.0 | 3.40 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.0011683 | 0.0011683 | 0.0011683 | 0.0 | 0.13 Other | | 0.07947 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 81 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357675 -326.64605 -326.64605 -163.89864 335.16883 -119.49722 -707.36751 -326.64605 0 357700 -326.64903 -326.64903 18.889861 24.840545 23.608032 8.2210055 -326.64903 0 357800 -326.64934 -326.64934 -8.8411109 -21.605119 -11.061378 6.1431652 -326.64934 0 357900 -326.64935 -326.64935 -0.24850239 -0.53198813 -0.80199782 0.58847879 -326.64935 0 358000 -326.64935 -326.64935 0.003843045 0.0039602044 0.012033879 -0.0044649489 -326.64935 0 358081 -326.64935 -326.64935 0.00059124869 0.0048589699 -0.0022141894 -0.00087103451 -326.64935 0 Loop time of 0.625661 on 1 procs for 406 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 = -326.646045414 -326.649347526 -326.649347526 Force two-norm initial, final = 1.01872 6.79683e-06 Force max component initial, final = 0.882566 6.05985e-06 Final line search alpha, max atom move = 1 6.05985e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48883 | 0.48883 | 0.48883 | 0.0 | 78.13 Neigh | 0.060139 | 0.060139 | 0.060139 | 0.0 | 9.61 Comm | 0.022661 | 0.022661 | 0.022661 | 0.0 | 3.62 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.13 Other | | 0.05311 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358081 -326.75086 -326.75086 -168.95285 358.35254 -129.47718 -735.7339 -326.75086 0 358100 -326.75401 -326.75401 66.360155 87.373345 73.128038 38.579082 -326.75401 0 358200 -326.75452 -326.75452 6.488633 6.4450417 6.3365591 6.6842981 -326.75452 0 358300 -326.75453 -326.75453 -2.0420557 -3.1274578 -1.4428287 -1.5558804 -326.75453 0 358400 -326.75453 -326.75453 -0.95224247 -1.0999004 -0.33294457 -1.4238824 -326.75453 0 358500 -326.75453 -326.75453 0.30006837 0.21460724 0.40981333 0.27578454 -326.75453 0 358600 -326.75453 -326.75453 0.0030224431 0.0092611064 -0.0024223959 0.0022286189 -326.75453 0 358700 -326.75453 -326.75453 9.2348531e-07 -1.4921124e-06 -2.5587736e-07 4.5184457e-06 -326.75453 0 358800 -326.75453 -326.75453 -1.8953103e-07 -1.4573157e-07 4.8495677e-08 -4.713572e-07 -326.75453 0 358900 -326.75453 -326.75453 -2.3863055e-09 -5.6544178e-09 -2.6615324e-08 2.5110826e-08 -326.75453 0 358902 -326.75453 -326.75453 2.1612927e-09 1.8126497e-09 2.94586e-09 1.7253684e-09 -326.75453 0 Loop time of 1.19884 on 1 procs for 821 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.75086079 -326.754526478 -326.754526478 Force two-norm initial, final = 1.06599 7.31287e-12 Force max component initial, final = 0.91777 3.67442e-12 Final line search alpha, max atom move = 1 3.67442e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99009 | 0.99009 | 0.99009 | 0.0 | 82.59 Neigh | 0.060387 | 0.060387 | 0.060387 | 0.0 | 5.04 Comm | 0.040063 | 0.040063 | 0.040063 | 0.0 | 3.34 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.02 Modify | 0.0015898 | 0.0015898 | 0.0015898 | 0.0 | 0.13 Other | | 0.1064 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358902 -326.85425 -326.85425 -181.4642 338.35086 -160.22002 -722.52344 -326.85425 0 359000 -326.85784 -326.85784 -2.9829833 1.8147888 -6.0438389 -4.7199 -326.85784 0 359100 -326.85786 -326.85786 -1.5672636 -0.13385848 -5.9354233 1.3674911 -326.85786 0 359200 -326.85786 -326.85786 -0.89008613 0.035997965 -0.52151538 -2.184741 -326.85786 0 359300 -326.85786 -326.85786 -0.063468066 -0.44538874 -0.10543955 0.3604241 -326.85786 0 359374 -326.85786 -326.85786 -0.0020953497 -0.008668302 0.0022059044 0.00017634848 -326.85786 0 Loop time of 0.724484 on 1 procs for 472 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 = -326.854254533 -326.857859584 -326.857859584 Force two-norm initial, final = 1.04713 1.72825e-05 Force max component initial, final = 0.901104 1.08056e-05 Final line search alpha, max atom move = 1 1.08056e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5679 | 0.5679 | 0.5679 | 0.0 | 78.39 Neigh | 0.068248 | 0.068248 | 0.068248 | 0.0 | 9.42 Comm | 0.025883 | 0.025883 | 0.025883 | 0.0 | 3.57 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.12 Other | | 0.0614 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359374 -326.94874 -326.94874 -166.51012 307.83541 -160.06808 -647.29769 -326.94874 0 359400 -326.95144 -326.95144 3.1646543 11.742996 9.859729 -12.108762 -326.95144 0 359500 -326.95167 -326.95167 -1.5928816 -2.7549365 0.29950544 -2.3232136 -326.95167 0 359600 -326.95168 -326.95168 0.38218666 0.64292639 -0.24190199 0.74553557 -326.95168 0 359700 -326.95168 -326.95168 0.0038900933 -0.0029445945 0.022098251 -0.0074833768 -326.95168 0 359800 -326.95168 -326.95168 2.2768304e-05 0.0004819831 -0.00044801493 3.4336747e-05 -326.95168 0 359872 -326.95168 -326.95168 1.3791158e-07 1.7717745e-06 2.3011984e-07 -1.5881596e-06 -326.95168 0 Loop time of 0.747269 on 1 procs for 498 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.948742643 -326.951676718 -326.951676718 Force two-norm initial, final = 0.94458 9.02429e-09 Force max component initial, final = 0.807112 2.20822e-09 Final line search alpha, max atom move = 1 2.20822e-09 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59929 | 0.59929 | 0.59929 | 0.0 | 80.20 Neigh | 0.055617 | 0.055617 | 0.055617 | 0.0 | 7.44 Comm | 0.026135 | 0.026135 | 0.026135 | 0.0 | 3.50 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.13 Other | | 0.06512 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 359872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359872 -327.02302 -327.02302 -133.85557 224.96538 -122.09716 -504.43494 -327.02302 0 359900 -327.02464 -327.02464 35.945519 35.334246 18.069651 54.432659 -327.02464 0 360000 -327.02481 -327.02481 -7.7890108 -7.7244388 -8.1799295 -7.4626643 -327.02481 0 360100 -327.02482 -327.02482 -1.1528619 -2.3609049 0.35675898 -1.4544397 -327.02482 0 360200 -327.02482 -327.02482 0.8100013 -0.24123519 1.4025849 1.2686542 -327.02482 0 360300 -327.02482 -327.02482 -0.018546579 -0.010944787 -0.022629436 -0.022065514 -327.02482 0 360400 -327.02482 -327.02482 -0.00063959989 -0.0008818105 -0.00096147363 -7.5515543e-05 -327.02482 0 360500 -327.02482 -327.02482 -0.00034360158 -0.0010177554 0.00012581405 -0.00013886341 -327.02482 0 360600 -327.02482 -327.02482 2.517991e-06 6.6531909e-07 4.3718431e-06 2.5168106e-06 -327.02482 0 360657 -327.02482 -327.02482 -5.7170407e-09 -3.8317248e-09 -1.6375243e-08 3.0558461e-09 -327.02482 0 Loop time of 1.15383 on 1 procs for 785 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 = -327.023023726 -327.024816989 -327.024816989 Force two-norm initial, final = 0.72801 4.95499e-11 Force max component initial, final = 0.628858 2.04136e-11 Final line search alpha, max atom move = 1 2.04136e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94572 | 0.94572 | 0.94572 | 0.0 | 81.96 Neigh | 0.065233 | 0.065233 | 0.065233 | 0.0 | 5.65 Comm | 0.039208 | 0.039208 | 0.039208 | 0.0 | 3.40 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.02 Modify | 0.0015242 | 0.0015242 | 0.0015242 | 0.0 | 0.13 Other | | 0.1019 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360657 -327.06629 -327.06629 -84.460371 140.58999 -99.91696 -294.05414 -327.06629 0 360700 -327.06691 -327.06691 -0.3196885 -10.308388 4.4423037 4.9070186 -327.06691 0 360800 -327.06694 -327.06694 3.716194 3.0943421 5.616963 2.4372768 -327.06694 0 360900 -327.06694 -327.06694 -0.33841761 -0.19406667 -0.12400095 -0.69718522 -327.06694 0 361000 -327.06694 -327.06694 -0.0037356626 -0.00709573 0.018041737 -0.022152995 -327.06694 0 361100 -327.06694 -327.06694 -0.0028455048 -0.0040892581 -0.0021027804 -0.0023444759 -327.06694 0 361200 -327.06694 -327.06694 -1.8606462e-06 -1.4946094e-06 -1.2559906e-06 -2.8313388e-06 -327.06694 0 361300 -327.06694 -327.06694 5.7161707e-10 -3.6608217e-09 1.2472263e-09 4.1284467e-09 -327.06694 0 361340 -327.06694 -327.06694 3.3168156e-09 3.0381133e-09 -3.9964509e-09 1.0908784e-08 -327.06694 0 Loop time of 0.988462 on 1 procs for 683 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 = -327.066291128 -327.066940382 -327.066940382 Force two-norm initial, final = 0.438658 1.53666e-11 Force max component initial, final = 0.366531 1.35982e-11 Final line search alpha, max atom move = 1 1.35982e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82026 | 0.82026 | 0.82026 | 0.0 | 82.98 Neigh | 0.045905 | 0.045905 | 0.045905 | 0.0 | 4.64 Comm | 0.032826 | 0.032826 | 0.032826 | 0.0 | 3.32 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.0012763 | 0.0012763 | 0.0012763 | 0.0 | 0.13 Other | | 0.08801 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361340 -327.07113 -327.07113 27.300268 161.90938 -60.625344 -19.383228 -327.07113 0 361400 -327.07118 -327.07118 0.45093654 0.30478629 0.30663572 0.7413876 -327.07118 0 361500 -327.07118 -327.07118 -2.2430477 -1.452522 -2.775614 -2.5010071 -327.07118 0 361600 -327.07118 -327.07118 0.24851059 -0.14355983 0.84711126 0.041980349 -327.07118 0 361700 -327.07118 -327.07118 0.017808703 -0.00057640518 0.015833764 0.038168749 -327.07118 0 361800 -327.07118 -327.07118 -0.00065067479 0.00049393114 -0.0015271386 -0.00091881689 -327.07118 0 361900 -327.07118 -327.07118 -0.00076584196 -0.00081626475 -0.00083714495 -0.00064411619 -327.07118 0 361958 -327.07118 -327.07118 -0.00013423792 1.7723252e-06 -0.00029060856 -0.00011387754 -327.07118 0 Loop time of 0.863614 on 1 procs for 618 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.071128253 -327.071184516 -327.071184516 Force two-norm initial, final = 0.218699 4.32417e-07 Force max component initial, final = 0.201797 3.62235e-07 Final line search alpha, max atom move = 1 3.62235e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74186 | 0.74186 | 0.74186 | 0.0 | 85.90 Neigh | 0.013822 | 0.013822 | 0.013822 | 0.0 | 1.60 Comm | 0.027364 | 0.027364 | 0.027364 | 0.0 | 3.17 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.14 Other | | 0.07925 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 361958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361958 -327.03618 -327.03618 -11.3379 -78.648353 -133.76287 178.39752 -327.03618 0 362000 -327.03648 -327.03648 -0.11751718 0.28650866 3.0596019 -3.6986621 -327.03648 0 362100 -327.03649 -327.03649 0.09499671 -0.22647065 0.98913153 -0.47767075 -327.03649 0 362200 -327.03649 -327.03649 0.29941175 0.6497748 -0.088060005 0.33652046 -327.03649 0 362300 -327.03649 -327.03649 0.0092733812 -0.027986324 0.018146978 0.037659489 -327.03649 0 362400 -327.03649 -327.03649 0.011249748 0.011405486 0.011167406 0.01117635 -327.03649 0 362500 -327.03649 -327.03649 -0.00020177575 -0.0001941351 -0.00028574928 -0.00012544288 -327.03649 0 Loop time of 0.76989 on 1 procs for 542 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 = -327.036176295 -327.036488723 -327.036488723 Force two-norm initial, final = 0.305911 5.64916e-07 Force max component initial, final = 0.222353 3.56171e-07 Final line search alpha, max atom move = 1 3.56171e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65176 | 0.65176 | 0.65176 | 0.0 | 84.66 Neigh | 0.022262 | 0.022262 | 0.022262 | 0.0 | 2.89 Comm | 0.024915 | 0.024915 | 0.024915 | 0.0 | 3.24 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.13 Other | | 0.06977 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 362500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362500 -326.96484 -326.96484 30.676203 -267.14016 -69.068799 428.23757 -326.96484 0 362600 -326.96628 -326.96628 -6.6221455 5.0107948 -7.0881195 -17.789112 -326.96628 0 362700 -326.96629 -326.96629 -0.91181613 -0.46072792 -3.6001764 1.3254559 -326.96629 0 362800 -326.96629 -326.96629 -0.3901403 -2.3323898 0.12640735 1.0355616 -326.96629 0 362900 -326.96629 -326.96629 0.0016985518 -0.049848385 -0.046979394 0.10192343 -326.96629 0 363000 -326.96629 -326.96629 8.0659992e-05 0.0021035153 -0.0019508637 8.9328293e-05 -326.96629 0 363100 -326.96629 -326.96629 5.0330859e-05 4.7039751e-05 5.0597433e-05 5.3355393e-05 -326.96629 0 363200 -326.96629 -326.96629 9.8638786e-09 2.0977847e-07 -1.3229001e-07 -4.7896824e-08 -326.96629 0 363212 -326.96629 -326.96629 1.1061148e-08 1.2152902e-07 -1.5701443e-07 6.8668854e-08 -326.96629 0 Loop time of 1.07024 on 1 procs for 712 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.964839703 -326.966292323 -326.966292323 Force two-norm initial, final = 0.657963 2.88603e-10 Force max component initial, final = 0.533757 1.95708e-10 Final line search alpha, max atom move = 1 1.95708e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85841 | 0.85841 | 0.85841 | 0.0 | 80.21 Neigh | 0.08095 | 0.08095 | 0.08095 | 0.0 | 7.56 Comm | 0.037288 | 0.037288 | 0.037288 | 0.0 | 3.48 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0013509 | 0.0013509 | 0.0013509 | 0.0 | 0.13 Other | | 0.09204 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363212 -326.86548 -326.86548 213.53957 -139.25598 53.129266 726.74541 -326.86548 0 363300 -326.8689 -326.8689 -0.12215998 10.153742 1.7064967 -12.226718 -326.8689 0 363400 -326.86892 -326.86892 -4.025601 -5.1082989 -4.73235 -2.2361542 -326.86892 0 363500 -326.86892 -326.86892 0.033378301 -0.10750544 0.14733336 0.060306985 -326.86892 0 363600 -326.86892 -326.86892 0.041701554 0.039044124 0.056301976 0.029758561 -326.86892 0 363700 -326.86892 -326.86892 0.0001979917 0.00076509269 0.0016135699 -0.0017846875 -326.86892 0 363704 -326.86892 -326.86892 8.9150756e-05 6.8914531e-05 -7.8956221e-06 0.00020643336 -326.86892 0 Loop time of 0.745081 on 1 procs for 492 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 = -326.865484489 -326.868920099 -326.868920099 Force two-norm initial, final = 0.961696 3.60573e-07 Force max component initial, final = 0.905856 2.57287e-07 Final line search alpha, max atom move = 1 2.57287e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60097 | 0.60097 | 0.60097 | 0.0 | 80.66 Neigh | 0.053108 | 0.053108 | 0.053108 | 0.0 | 7.13 Comm | 0.025674 | 0.025674 | 0.025674 | 0.0 | 3.45 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.13 Other | | 0.06422 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363704 -326.74857 -326.74857 212.89316 -295.01785 71.968221 861.72911 -326.74857 0 363800 -326.75324 -326.75324 8.3154729 -6.8003432 13.455156 18.291606 -326.75324 0 363900 -326.75327 -326.75327 -0.21573803 -0.67962233 -0.27286116 0.30526941 -326.75327 0 364000 -326.75327 -326.75327 0.085521098 -0.13035179 -0.1508991 0.53781418 -326.75327 0 364100 -326.75327 -326.75327 -0.0075109747 -0.039179687 0.18402495 -0.16737818 -326.75327 0 364200 -326.75327 -326.75327 -0.061778616 -0.10199712 -0.010576373 -0.072762356 -326.75327 0 364300 -326.75327 -326.75327 -0.018571164 -0.032571711 -0.0062102171 -0.016931563 -326.75327 0 364400 -326.75327 -326.75327 -0.041632375 -0.03780486 -0.078171365 -0.0089209 -326.75327 0 364500 -326.75327 -326.75327 -2.4036736e-05 0.00036650957 -0.00049088377 5.2264e-05 -326.75327 0 364600 -326.75327 -326.75327 -5.8170394e-07 -2.5984643e-06 -4.0334586e-06 4.8868111e-06 -326.75327 0 364700 -326.75327 -326.75327 -8.2183665e-08 -1.149193e-07 -1.2116728e-07 -1.0464416e-08 -326.75327 0 364716 -326.75327 -326.75327 -4.7934347e-08 5.3220803e-08 -1.1307191e-07 -8.3951933e-08 -326.75327 0 Loop time of 1.46634 on 1 procs for 1012 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.748573167 -326.753267687 -326.753267687 Force two-norm initial, final = 1.1804 1.98721e-10 Force max component initial, final = 1.07435 1.4099e-10 Final line search alpha, max atom move = 1 1.4099e-10 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2175 | 1.2175 | 1.2175 | 0.0 | 83.03 Neigh | 0.06723 | 0.06723 | 0.06723 | 0.0 | 4.58 Comm | 0.048674 | 0.048674 | 0.048674 | 0.0 | 3.32 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.02 Modify | 0.0019345 | 0.0019345 | 0.0019345 | 0.0 | 0.13 Other | | 0.1307 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364716 -326.62367 -326.62367 247.19789 -323.49178 86.308035 978.77741 -326.62367 0 364800 -326.62923 -326.62923 -9.5832903 -15.027568 -2.0498029 -11.6725 -326.62923 0 364900 -326.6293 -326.6293 -0.55979225 -5.5072067 4.3233747 -0.49554475 -326.6293 0 365000 -326.6293 -326.6293 -0.020797938 -0.020167258 -0.21353301 0.17130645 -326.6293 0 365100 -326.6293 -326.6293 0.13109102 0.71399926 0.11534669 -0.43607289 -326.6293 0 365200 -326.6293 -326.6293 0.00026269016 0.00011997691 0.0028716738 -0.0022035803 -326.6293 0 365206 -326.6293 -326.6293 0.0054581523 -0.013100133 0.014203824 0.015270766 -326.6293 0 Loop time of 0.735265 on 1 procs for 490 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.62366659 -326.629300839 -326.629300839 Force two-norm initial, final = 1.33299 3.09369e-05 Force max component initial, final = 1.22057 1.90406e-05 Final line search alpha, max atom move = 1 1.90406e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59043 | 0.59043 | 0.59043 | 0.0 | 80.30 Neigh | 0.054747 | 0.054747 | 0.054747 | 0.0 | 7.45 Comm | 0.025501 | 0.025501 | 0.025501 | 0.0 | 3.47 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.13 Other | | 0.06351 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365206 -326.5006 -326.5006 248.02003 -330.89545 91.884421 983.07113 -326.5006 0 365300 -326.50615 -326.50615 -31.576874 -36.651544 -30.773804 -27.305274 -326.50615 0 365400 -326.50617 -326.50617 1.2961161 1.9400531 -0.62053223 2.5688275 -326.50617 0 365500 -326.50617 -326.50617 3.9245846 2.0402862 4.1057335 5.6277342 -326.50617 0 365600 -326.50617 -326.50617 0.40468877 0.47087102 0.09066941 0.65252587 -326.50617 0 365700 -326.50617 -326.50617 0.3872944 0.54773172 -0.11896949 0.73312098 -326.50617 0 365800 -326.50617 -326.50617 0.075598235 0.064663477 -0.02016526 0.18229649 -326.50617 0 365900 -326.50617 -326.50617 0.069386722 0.1510201 0.11987052 -0.062730448 -326.50617 0 365943 -326.50617 -326.50617 0.022138228 -0.0055283306 0.038853929 0.033089085 -326.50617 0 Loop time of 1.09178 on 1 procs for 737 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 = -326.50060373 -326.506174691 -326.506174691 Force two-norm initial, final = 1.34137 6.41707e-05 Force max component initial, final = 1.22627 4.84745e-05 Final line search alpha, max atom move = 1 4.84745e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88524 | 0.88524 | 0.88524 | 0.0 | 81.08 Neigh | 0.072437 | 0.072437 | 0.072437 | 0.0 | 6.63 Comm | 0.03731 | 0.03731 | 0.03731 | 0.0 | 3.42 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0014071 | 0.0014071 | 0.0014071 | 0.0 | 0.13 Other | | 0.09519 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 104 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365943 -326.38553 -326.38553 203.32322 -337.66454 64.271224 883.36298 -326.38553 0 366000 -326.38999 -326.38999 24.021648 34.592987 18.743917 18.728041 -326.38999 0 366100 -326.39015 -326.39015 0.97362405 1.3176802 0.99326089 0.60993104 -326.39015 0 366200 -326.39015 -326.39015 -0.016695225 -0.012077482 0.021407651 -0.059415845 -326.39015 0 366300 -326.39015 -326.39015 0.00010007549 0.020881577 -0.015831636 -0.0047497149 -326.39015 0 366400 -326.39015 -326.39015 -0.0047199143 -0.0028065357 -0.008781601 -0.0025716062 -326.39015 0 366500 -326.39015 -326.39015 -0.0058447986 -0.0039071033 -0.0058298742 -0.0077974182 -326.39015 0 366555 -326.39015 -326.39015 0.0006287282 0.00064979126 0.00057529609 0.00066109725 -326.39015 0 Loop time of 0.893362 on 1 procs for 612 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.385529137 -326.390150384 -326.390150384 Force two-norm initial, final = 1.2225 1.78471e-06 Force max component initial, final = 1.10221 8.24785e-07 Final line search alpha, max atom move = 1 8.24785e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73431 | 0.73431 | 0.73431 | 0.0 | 82.20 Neigh | 0.048779 | 0.048779 | 0.048779 | 0.0 | 5.46 Comm | 0.029957 | 0.029957 | 0.029957 | 0.0 | 3.35 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.001163 | 0.001163 | 0.001163 | 0.0 | 0.13 Other | | 0.07898 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366555 -326.28302 -326.28302 165.79096 -333.27087 47.233059 783.4107 -326.28302 0 366600 -326.2865 -326.2865 24.369471 40.00159 9.0402595 24.066562 -326.2865 0 366700 -326.28663 -326.28663 1.1686739 7.1743879 1.7450358 -5.4134019 -326.28663 0 366800 -326.28664 -326.28664 -0.49004242 -1.3158573 -0.35116634 0.19689639 -326.28664 0 366900 -326.28664 -326.28664 -0.16537338 -0.71057312 -0.12075823 0.3352112 -326.28664 0 367000 -326.28664 -326.28664 0.00032166131 0.02839179 -0.016424982 -0.011001824 -326.28664 0 367100 -326.28664 -326.28664 -0.00024417629 -0.00033959454 -0.00017573048 -0.00021720384 -326.28664 0 367117 -326.28664 -326.28664 -5.5360632e-05 -0.00073852639 -0.00019235768 0.00076480217 -326.28664 0 Loop time of 0.82163 on 1 procs for 562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.283020574 -326.286636239 -326.286636239 Force two-norm initial, final = 1.09838 1.39926e-06 Force max component initial, final = 0.977738 9.54426e-07 Final line search alpha, max atom move = 1 9.54426e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67541 | 0.67541 | 0.67541 | 0.0 | 82.20 Neigh | 0.044779 | 0.044779 | 0.044779 | 0.0 | 5.45 Comm | 0.02772 | 0.02772 | 0.02772 | 0.0 | 3.37 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.13 Other | | 0.07247 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367117 -326.19809 -326.19809 118.38622 -317.92927 24.349027 648.73892 -326.19809 0 367200 -326.20051 -326.20051 0.44576584 -1.9707338 -1.8148233 5.1228546 -326.20051 0 367300 -326.20054 -326.20054 0.35572054 0.14045347 1.2681803 -0.34147211 -326.20054 0 367400 -326.20054 -326.20054 0.06982168 0.3650835 -0.44865368 0.29303521 -326.20054 0 367500 -326.20054 -326.20054 0.018565648 0.043777296 -0.0064983291 0.018417977 -326.20054 0 367600 -326.20054 -326.20054 0.00044180878 0.00025464843 0.0010075479 6.3230034e-05 -326.20054 0 367662 -326.20054 -326.20054 2.6375655e-05 3.6241916e-05 3.1310909e-05 1.157414e-05 -326.20054 0 Loop time of 0.78991 on 1 procs for 545 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.198092947 -326.200535535 -326.200535535 Force two-norm initial, final = 0.929611 6.21265e-08 Force max component initial, final = 0.809845 4.5257e-08 Final line search alpha, max atom move = 1 4.5257e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65538 | 0.65538 | 0.65538 | 0.0 | 82.97 Neigh | 0.036254 | 0.036254 | 0.036254 | 0.0 | 4.59 Comm | 0.026303 | 0.026303 | 0.026303 | 0.0 | 3.33 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.13 Other | | 0.07079 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 52 Dangerous builds = 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 : 367662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367662 -326.13261 -326.13261 117.77581 -198.6892 39.327715 512.6889 -326.13261 0 367700 -326.13405 -326.13405 -35.603073 -44.798156 -32.637484 -29.37358 -326.13405 0 367800 -326.13412 -326.13412 -4.1250652 -1.1547585 -6.4091818 -4.8112552 -326.13412 0 367900 -326.13412 -326.13412 0.49416611 2.5643626 -1.2979462 0.21608199 -326.13412 0 368000 -326.13412 -326.13412 -0.034988892 -0.10143597 -0.020194089 0.016663386 -326.13412 0 368100 -326.13412 -326.13412 8.4018159e-05 -0.00081517329 -0.00064343655 0.0017106643 -326.13412 0 368191 -326.13412 -326.13412 -1.4846718e-06 -1.2115916e-06 -1.7323145e-06 -1.5101093e-06 -326.13412 0 Loop time of 0.769114 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.132611132 -326.13412226 -326.13412226 Force two-norm initial, final = 0.710231 6.59986e-09 Force max component initial, final = 0.640111 2.16308e-09 Final line search alpha, max atom move = 1 2.16308e-09 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6356 | 0.6356 | 0.6356 | 0.0 | 82.64 Neigh | 0.037802 | 0.037802 | 0.037802 | 0.0 | 4.92 Comm | 0.025805 | 0.025805 | 0.025805 | 0.0 | 3.36 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.13 Other | | 0.06874 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 54 Dangerous builds = 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 : 368191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368191 -326.088 -326.088 80.853655 -132.97333 27.429016 348.10527 -326.088 0 368200 -326.08855 -326.08855 14.241613 31.43409 -9.8693035 21.160053 -326.08855 0 368300 -326.0887 -326.0887 -0.41993983 -0.11097211 -0.65050442 -0.49834297 -326.0887 0 368400 -326.0887 -326.0887 -0.99745638 -1.6710303 -1.4572294 0.13589054 -326.0887 0 368500 -326.0887 -326.0887 -0.048977438 -0.10148256 -0.049719711 0.0042699591 -326.0887 0 368600 -326.0887 -326.0887 -0.002538421 -0.002596573 0.024262455 -0.029281145 -326.0887 0 368700 -326.0887 -326.0887 -0.00013363453 0.0002117516 -0.00013615123 -0.00047650397 -326.0887 0 368800 -326.0887 -326.0887 -3.4947991e-06 -1.3832045e-05 3.0345853e-05 -2.6998205e-05 -326.0887 0 368900 -326.0887 -326.0887 -1.7129609e-07 -2.9693591e-07 -1.0262357e-07 -1.1432878e-07 -326.0887 0 369000 -326.0887 -326.0887 -1.3350446e-08 -5.7047316e-08 -4.1202636e-08 5.8198613e-08 -326.0887 0 369076 -326.0887 -326.0887 7.4085021e-09 1.5654323e-09 2.5858437e-11 2.0634216e-08 -326.0887 0 Loop time of 1.26479 on 1 procs for 885 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.087998319 -326.088697272 -326.088697272 Force two-norm initial, final = 0.481393 2.99391e-11 Force max component initial, final = 0.434689 2.57657e-11 Final line search alpha, max atom move = 1 2.57657e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.07 | 1.07 | 1.07 | 0.0 | 84.60 Neigh | 0.036172 | 0.036172 | 0.036172 | 0.0 | 2.86 Comm | 0.041132 | 0.041132 | 0.041132 | 0.0 | 3.25 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.02 Modify | 0.0016997 | 0.0016997 | 0.0016997 | 0.0 | 0.13 Other | | 0.1155 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 52 Dangerous builds = 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 : 369076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369076 -326.06539 -326.06539 7.6374786 -87.554729 -12.153562 122.62073 -326.06539 0 369100 -326.06553 -326.06553 -1.3395144 -8.1577507 7.6603773 -3.5211698 -326.06553 0 369200 -326.06554 -326.06554 0.93014052 0.5276813 3.0780484 -0.81530818 -326.06554 0 369300 -326.06555 -326.06555 0.26222053 0.16142266 0.39818834 0.2270506 -326.06555 0 369400 -326.06555 -326.06555 -0.2608865 -0.25867963 -0.39180857 -0.13217131 -326.06555 0 369500 -326.06555 -326.06555 0.0015183421 0.0025396976 0.0027542544 -0.00073892563 -326.06555 0 369540 -326.06555 -326.06555 -0.00041898785 -0.0017702066 0.0021110368 -0.0015977937 -326.06555 0 Loop time of 0.653047 on 1 procs for 464 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.065387739 -326.065546204 -326.065546204 Force two-norm initial, final = 0.197432 3.99032e-06 Force max component initial, final = 0.153136 2.63642e-06 Final line search alpha, max atom move = 1 2.63642e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55725 | 0.55725 | 0.55725 | 0.0 | 85.33 Neigh | 0.013905 | 0.013905 | 0.013905 | 0.0 | 2.13 Comm | 0.020906 | 0.020906 | 0.020906 | 0.0 | 3.20 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.14 Other | | 0.05998 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 20 Dangerous builds = 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 : 369540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369540 -326.06562 -326.06562 -33.292378 -17.547743 -26.816842 -55.51255 -326.06562 0 369600 -326.06564 -326.06564 1.0436357 1.5672866 1.7179058 -0.1542853 -326.06564 0 369700 -326.06564 -326.06564 0.052276454 0.095834014 0.13936273 -0.078367383 -326.06564 0 369800 -326.06564 -326.06564 0.0042823156 0.00553176 0.0072095 0.00010568669 -326.06564 0 369807 -326.06564 -326.06564 -0.0072171252 -0.0025676131 -0.023450757 0.0043669943 -326.06564 0 Loop time of 0.374724 on 1 procs for 267 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.065621775 -326.065635444 -326.065635444 Force two-norm initial, final = 0.0815273 3.04928e-05 Force max component initial, final = 0.0693288 2.92866e-05 Final line search alpha, max atom move = 1 2.92866e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32051 | 0.32051 | 0.32051 | 0.0 | 85.53 Neigh | 0.0070224 | 0.0070224 | 0.0070224 | 0.0 | 1.87 Comm | 0.012046 | 0.012046 | 0.012046 | 0.0 | 3.21 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.13 Other | | 0.03457 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 10 Dangerous builds = 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 : 369807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369807 -326.08877 -326.08877 -39.87505 75.199687 -15.11483 -179.71001 -326.08877 0 369900 -326.08897 -326.08897 0.30665582 2.7397054 -3.2892282 1.4694902 -326.08897 0 370000 -326.08897 -326.08897 0.33619029 -0.68524881 0.88253924 0.81128044 -326.08897 0 370100 -326.08897 -326.08897 0.02240394 0.0070161077 0.030986727 0.029208986 -326.08897 0 370200 -326.08897 -326.08897 -5.4090918e-07 -4.4928595e-06 3.7922453e-06 -9.2211328e-07 -326.08897 0 370293 -326.08897 -326.08897 -9.0215851e-09 -1.1600045e-08 -8.699832e-09 -6.7648789e-09 -326.08897 0 Loop time of 0.688215 on 1 procs for 486 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.088769248 -326.088973734 -326.088973734 Force two-norm initial, final = 0.252173 3.75255e-11 Force max component initial, final = 0.224429 1.44853e-11 Final line search alpha, max atom move = 1 1.44853e-11 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58148 | 0.58148 | 0.58148 | 0.0 | 84.49 Neigh | 0.0208 | 0.0208 | 0.0208 | 0.0 | 3.02 Comm | 0.022281 | 0.022281 | 0.022281 | 0.0 | 3.24 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.14 Other | | 0.06262 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 370293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370293 -326.13444 -326.13444 -45.076597 180.89082 -18.776171 -297.34444 -326.13444 0 370300 -326.13488 -326.13488 5.043026 -11.973865 29.845066 -2.7421237 -326.13488 0 370400 -326.13506 -326.13506 -1.2299763 -3.0419708 0.61085356 -1.2588117 -326.13506 0 370500 -326.13506 -326.13506 0.33697591 1.3021548 -0.29491979 0.003692774 -326.13506 0 370600 -326.13506 -326.13506 0.30984616 0.20373391 0.68728908 0.038515479 -326.13506 0 370700 -326.13506 -326.13506 -0.30900895 -0.34639298 -0.012451071 -0.5681828 -326.13506 0 370800 -326.13506 -326.13506 -0.0042417705 -0.024221748 0.005943936 0.0055525002 -326.13506 0 370900 -326.13506 -326.13506 -0.00023684033 -0.00031895778 -0.00032335328 -6.8209923e-05 -326.13506 0 370919 -326.13506 -326.13506 0.00016279021 -0.00068227098 0.0015549054 -0.00038426376 -326.13506 0 Loop time of 0.913816 on 1 procs for 626 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.134437214 -326.135058053 -326.135058053 Force two-norm initial, final = 0.450133 2.19004e-06 Force max component initial, final = 0.371316 1.94166e-06 Final line search alpha, max atom move = 1 1.94166e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75043 | 0.75043 | 0.75043 | 0.0 | 82.12 Neigh | 0.050046 | 0.050046 | 0.050046 | 0.0 | 5.48 Comm | 0.030895 | 0.030895 | 0.030895 | 0.0 | 3.38 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.0011952 | 0.0011952 | 0.0011952 | 0.0 | 0.13 Other | | 0.08106 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 72 Dangerous builds = 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 : 370919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370919 -326.20142 -326.20142 -81.383772 239.96632 -30.380864 -453.73677 -326.20142 0 371000 -326.20282 -326.20282 3.1679605 7.9757632 -2.9522228 4.480341 -326.20282 0 371100 -326.20283 -326.20283 -0.080253744 -0.14269521 -0.021828759 -0.076237268 -326.20283 0 371200 -326.20283 -326.20283 -0.84277979 0.025281697 0.33421025 -2.8878313 -326.20283 0 371300 -326.20283 -326.20283 1.0444649 0.42609058 2.1246978 0.58260638 -326.20283 0 371400 -326.20283 -326.20283 0.071840541 0.032539298 0.083463022 0.099519303 -326.20283 0 371500 -326.20283 -326.20283 0.013422485 -4.7420843e-05 0.025409507 0.014905368 -326.20283 0 371600 -326.20283 -326.20283 0.0087543837 0.011222487 0.0077605262 0.0072801378 -326.20283 0 371676 -326.20283 -326.20283 0.0030556513 0.0033086442 0.0030617649 0.0027965448 -326.20283 0 Loop time of 1.07077 on 1 procs for 757 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.201421428 -326.202829508 -326.202829508 Force two-norm initial, final = 0.663728 8.9471e-06 Force max component initial, final = 0.566574 4.13043e-06 Final line search alpha, max atom move = 1 4.13043e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90612 | 0.90612 | 0.90612 | 0.0 | 84.62 Neigh | 0.030684 | 0.030684 | 0.030684 | 0.0 | 2.87 Comm | 0.034687 | 0.034687 | 0.034687 | 0.0 | 3.24 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.0014405 | 0.0014405 | 0.0014405 | 0.0 | 0.13 Other | | 0.09766 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 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 : 371676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371676 -326.28817 -326.28817 -113.93578 310.49518 -24.095374 -628.20713 -326.28817 0 371700 -326.29036 -326.29036 -45.479464 -67.351428 34.495951 -103.58291 -326.29036 0 371800 -326.29061 -326.29061 7.3434182 0.67844631 11.268341 10.083467 -326.29061 0 371900 -326.29061 -326.29061 0.2083251 0.49760147 0.71676762 -0.58939379 -326.29061 0 372000 -326.29061 -326.29061 -0.034795263 -0.25254599 -0.26559364 0.41375384 -326.29061 0 372100 -326.29061 -326.29061 -0.34800085 -1.0046299 -0.2615282 0.22215557 -326.29061 0 372200 -326.29061 -326.29061 -0.0068745771 -0.0040043044 -0.013032955 -0.0035864723 -326.29061 0 372300 -326.29061 -326.29061 -0.0010472685 -0.0021308853 0.0015839173 -0.0025948376 -326.29061 0 372320 -326.29061 -326.29061 -0.00033738376 -0.0024186281 0.0014023984 4.0784259e-06 -326.29061 0 Loop time of 0.956748 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.2881747 -326.290613888 -326.290613888 Force two-norm initial, final = 0.901417 3.68874e-06 Force max component initial, final = 0.784338 3.01872e-06 Final line search alpha, max atom move = 1 3.01872e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76947 | 0.76947 | 0.76947 | 0.0 | 80.43 Neigh | 0.069497 | 0.069497 | 0.069497 | 0.0 | 7.26 Comm | 0.033074 | 0.033074 | 0.033074 | 0.0 | 3.46 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0012228 | 0.0012228 | 0.0012228 | 0.0 | 0.13 Other | | 0.0833 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372320 -326.39168 -326.39168 -173.84286 289.26343 -58.218118 -752.57388 -326.39168 0 372400 -326.39516 -326.39516 -0.4259259 -11.218579 20.383951 -10.44315 -326.39516 0 372500 -326.39525 -326.39525 -0.17833195 -0.6821329 0.19177795 -0.044640891 -326.39525 0 372600 -326.39525 -326.39525 -0.92332837 -0.046905284 -1.9313814 -0.79169847 -326.39525 0 372700 -326.39525 -326.39525 -0.13790004 -0.10970789 -1.2276675 0.92367526 -326.39525 0 372800 -326.39525 -326.39525 0.39017881 0.31150643 0.33834309 0.5206869 -326.39525 0 372900 -326.39525 -326.39525 -0.4727614 -0.52364898 -0.686918 -0.20771722 -326.39525 0 373000 -326.39525 -326.39525 0.081603261 0.25173783 0.18816994 -0.19509799 -326.39525 0 373100 -326.39525 -326.39525 0.057818678 -0.030456963 0.047843363 0.15606963 -326.39525 0 373200 -326.39525 -326.39525 0.0025178093 -0.0020138492 0.019693746 -0.010126469 -326.39525 0 373300 -326.39525 -326.39525 0.00033653736 4.7459207e-05 0.00049961674 0.00046253613 -326.39525 0 373400 -326.39525 -326.39525 3.942405e-06 -4.3259607e-05 -5.7886078e-05 0.0001129729 -326.39525 0 373500 -326.39525 -326.39525 3.6101639e-09 8.8579724e-09 -2.7884287e-09 4.7609479e-09 -326.39525 0 373523 -326.39525 -326.39525 -9.936765e-09 -3.8765108e-09 -1.2848215e-08 -1.3085569e-08 -326.39525 0 Loop time of 1.7475 on 1 procs for 1203 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.391683326 -326.395248594 -326.395248594 Force two-norm initial, final = 1.04191 2.59823e-11 Force max component initial, final = 0.93946 1.63366e-11 Final line search alpha, max atom move = 1 1.63366e-11 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4446 | 1.4446 | 1.4446 | 0.0 | 82.67 Neigh | 0.082919 | 0.082919 | 0.082919 | 0.0 | 4.74 Comm | 0.058465 | 0.058465 | 0.058465 | 0.0 | 3.35 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.02 Modify | 0.0023093 | 0.0023093 | 0.0023093 | 0.0 | 0.13 Other | | 0.1588 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373523 -326.50756 -326.50756 -157.35072 368.49646 -59.592588 -780.95605 -326.50756 0 373600 -326.51174 -326.51174 18.058495 15.703472 -3.0842472 41.556259 -326.51174 0 373700 -326.51182 -326.51182 -0.74083989 -1.0632187 -0.79274756 -0.36655345 -326.51182 0 373800 -326.51182 -326.51182 -0.66210379 -1.715765 -0.011433878 -0.25911246 -326.51182 0 373900 -326.51182 -326.51182 -0.021670944 -0.053777392 0.039303935 -0.050539377 -326.51182 0 373987 -326.51182 -326.51182 9.3325762e-06 -1.0455246e-06 1.4301747e-05 1.4741506e-05 -326.51182 0 Loop time of 0.720169 on 1 procs for 464 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 = -326.507564036 -326.511817396 -326.511817396 Force two-norm initial, final = 1.11712 1.0264e-07 Force max component initial, final = 0.974666 2.31154e-08 Final line search alpha, max atom move = 1 2.31154e-08 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55699 | 0.55699 | 0.55699 | 0.0 | 77.34 Neigh | 0.071904 | 0.071904 | 0.071904 | 0.0 | 9.98 Comm | 0.02942 | 0.02942 | 0.02942 | 0.0 | 4.09 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.13 Other | | 0.06078 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373987 -326.6308 -326.6308 -166.84889 378.93798 -57.689774 -821.79489 -326.6308 0 374000 -326.63468 -326.63468 36.685508 59.24778 7.5355016 43.273242 -326.63468 0 374100 -326.63564 -326.63564 10.521219 14.231721 12.282086 5.0498491 -326.63564 0 374200 -326.63566 -326.63566 0.94539601 0.043201926 1.326165 1.4668211 -326.63566 0 374300 -326.63566 -326.63566 0.16055048 -0.18031575 -0.44639529 1.1083625 -326.63566 0 374400 -326.63566 -326.63566 -0.10427525 -0.12917875 0.072695977 -0.25634298 -326.63566 0 374500 -326.63566 -326.63566 0.14621052 0.21296982 0.16322366 0.062438085 -326.63566 0 374534 -326.63566 -326.63566 0.01441624 -0.0082338693 0.040314005 0.011168583 -326.63566 0 Loop time of 0.8249 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.630801231 -326.635663004 -326.635663004 Force two-norm initial, final = 1.1707 7.18089e-05 Force max component initial, final = 1.02538 5.02952e-05 Final line search alpha, max atom move = 1 5.02952e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65412 | 0.65412 | 0.65412 | 0.0 | 79.30 Neigh | 0.069104 | 0.069104 | 0.069104 | 0.0 | 8.38 Comm | 0.029384 | 0.029384 | 0.029384 | 0.0 | 3.56 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.13 Other | | 0.07106 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374534 -326.75452 -326.75452 -198.5821 316.56826 -51.083692 -861.23088 -326.75452 0 374600 -326.75967 -326.75967 9.0115049 16.837482 11.544059 -1.3470263 -326.75967 0 374700 -326.75982 -326.75982 -0.29574481 0.22982226 -0.5664271 -0.5506296 -326.75982 0 374800 -326.75982 -326.75982 1.0249363 1.2410095 0.2569523 1.5768472 -326.75982 0 374900 -326.75982 -326.75982 -0.01223367 0.1243298 -0.46030402 0.29927321 -326.75982 0 375000 -326.75982 -326.75982 -0.0024735563 -0.014726438 -0.010182951 0.01748872 -326.75982 0 375100 -326.75982 -326.75982 -0.00029069676 -0.00011684097 0.00018595412 -0.00094120342 -326.75982 0 375200 -326.75982 -326.75982 -7.5533371e-06 -4.9738501e-05 4.572985e-05 -1.865136e-05 -326.75982 0 375238 -326.75982 -326.75982 -2.2011333e-06 1.779747e-05 -1.2297318e-05 -1.2103551e-05 -326.75982 0 Loop time of 1.03906 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.754523861 -326.759820321 -326.759820321 Force two-norm initial, final = 1.18597 3.10503e-08 Force max component initial, final = 1.07431 2.21888e-08 Final line search alpha, max atom move = 1 2.21888e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84032 | 0.84032 | 0.84032 | 0.0 | 80.87 Neigh | 0.070192 | 0.070192 | 0.070192 | 0.0 | 6.76 Comm | 0.035929 | 0.035929 | 0.035929 | 0.0 | 3.46 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.0013409 | 0.0013409 | 0.0013409 | 0.0 | 0.13 Other | | 0.09106 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375238 -326.87072 -326.87072 -234.49181 212.05504 -65.416124 -850.11434 -326.87072 0 375300 -326.87529 -326.87529 -6.7657376 16.140755 -39.439599 3.0016315 -326.87529 0 375400 -326.87539 -326.87539 -0.29855107 0.13991393 -0.43881419 -0.59675295 -326.87539 0 375500 -326.8754 -326.8754 1.2448889 0.66345584 2.9772289 0.093981917 -326.8754 0 375600 -326.8754 -326.8754 -0.01588752 0.25714263 -0.042352791 -0.2624524 -326.8754 0 375700 -326.8754 -326.8754 0.017022585 -0.14194359 -0.40166193 0.59467327 -326.8754 0 375800 -326.8754 -326.8754 -0.089454254 -0.11127694 -0.29447119 0.13738537 -326.8754 0 375900 -326.8754 -326.8754 -0.037707075 -0.044315383 -0.044445673 -0.024360168 -326.8754 0 376000 -326.8754 -326.8754 0.031785193 0.0324528 0.040043207 0.022859571 -326.8754 0 376049 -326.8754 -326.8754 -0.00080939069 0.0019675108 0.0011594577 -0.0055551406 -326.8754 0 Loop time of 1.1716 on 1 procs for 811 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 = -326.870723391 -326.875396812 -326.875396812 Force two-norm initial, final = 1.13313 7.51463e-06 Force max component initial, final = 1.06015 6.92846e-06 Final line search alpha, max atom move = 1 6.92846e-06 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97118 | 0.97118 | 0.97118 | 0.0 | 82.89 Neigh | 0.054819 | 0.054819 | 0.054819 | 0.0 | 4.68 Comm | 0.039128 | 0.039128 | 0.039128 | 0.0 | 3.34 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.0015733 | 0.0015733 | 0.0015733 | 0.0 | 0.13 Other | | 0.1047 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376049 -326.96959 -326.96959 -206.1184 109.15941 -46.344775 -681.16984 -326.96959 0 376100 -326.97264 -326.97264 -15.626964 -29.55312 -5.5047577 -11.823013 -326.97264 0 376200 -326.97279 -326.97279 -8.1456876 -7.5830796 -4.2215865 -12.632397 -326.97279 0 376300 -326.97279 -326.97279 -0.45096115 -0.57019175 -0.36061119 -0.42208051 -326.97279 0 376400 -326.97279 -326.97279 0.013250863 0.011097069 0.011011299 0.01764422 -326.97279 0 376500 -326.97279 -326.97279 -0.00015513649 -0.00021554451 -0.00022728675 -2.2578207e-05 -326.97279 0 376540 -326.97279 -326.97279 -1.1251072e-06 -2.16631e-05 4.2508052e-05 -2.4220274e-05 -326.97279 0 Loop time of 0.744434 on 1 procs for 491 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 = -326.969594141 -326.972790937 -326.972790937 Force two-norm initial, final = 0.895881 6.70288e-08 Force max component initial, final = 0.849233 5.2987e-08 Final line search alpha, max atom move = 1 5.2987e-08 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58587 | 0.58587 | 0.58587 | 0.0 | 78.70 Neigh | 0.067249 | 0.067249 | 0.067249 | 0.0 | 9.03 Comm | 0.026642 | 0.026642 | 0.026642 | 0.0 | 3.58 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.12 Other | | 0.06361 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376540 -327.0402 -327.0402 -60.176516 199.42202 64.320517 -444.27208 -327.0402 0 376600 -327.04165 -327.04165 3.7652822 -66.916788 52.224341 25.988294 -327.04165 0 376700 -327.04171 -327.04171 0.021300476 1.4890391 -0.53499587 -0.89014181 -327.04171 0 376800 -327.04171 -327.04171 0.88646809 0.9566898 1.8459802 -0.14326568 -327.04171 0 376900 -327.04171 -327.04171 -0.31168991 -0.23534526 -0.35197097 -0.34775348 -327.04171 0 377000 -327.04171 -327.04171 -0.038889464 -0.041260981 -0.016841701 -0.05856571 -327.04171 0 377077 -327.04171 -327.04171 0.0043234639 0.016380863 0.011181763 -0.014592234 -327.04171 0 Loop time of 0.809362 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.04019602 -327.041706315 -327.041706315 Force two-norm initial, final = 0.633391 5.30147e-05 Force max component initial, final = 0.553759 2.04128e-05 Final line search alpha, max atom move = 1 2.04128e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64094 | 0.64094 | 0.64094 | 0.0 | 79.19 Neigh | 0.068656 | 0.068656 | 0.068656 | 0.0 | 8.48 Comm | 0.02882 | 0.02882 | 0.02882 | 0.0 | 3.56 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.13 Other | | 0.06977 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377077 -327.07424 -327.07424 -37.455535 13.125754 86.124476 -211.61684 -327.07424 0 377100 -327.07452 -327.07452 -50.970576 -61.915326 -54.360368 -36.636032 -327.07452 0 377200 -327.07457 -327.07457 -2.6515132 -5.6343515 -9.6662898 7.3461018 -327.07457 0 377300 -327.07458 -327.07458 1.5912404 -0.27432789 1.6805089 3.3675402 -327.07458 0 377400 -327.07458 -327.07458 0.10285134 -1.7283704 0.34308619 1.6938383 -327.07458 0 377500 -327.07458 -327.07458 0.33179109 0.51853267 0.082644301 0.39419631 -327.07458 0 377600 -327.07458 -327.07458 -0.025451274 -0.10860859 -0.18225831 0.21451308 -327.07458 0 377700 -327.07458 -327.07458 0.0019734485 -0.00051933556 0.0063592628 8.0418168e-05 -327.07458 0 377800 -327.07458 -327.07458 5.414408e-05 7.6332468e-05 3.046205e-05 5.5637722e-05 -327.07458 0 377806 -327.07458 -327.07458 3.5788671e-07 -5.8080044e-05 5.693501e-05 2.2186936e-06 -327.07458 0 Loop time of 1.06668 on 1 procs for 729 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.074238622 -327.074576853 -327.074576853 Force two-norm initial, final = 0.296188 1.03549e-07 Force max component initial, final = 0.26374 7.23812e-08 Final line search alpha, max atom move = 1 7.23812e-08 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87222 | 0.87222 | 0.87222 | 0.0 | 81.77 Neigh | 0.062138 | 0.062138 | 0.062138 | 0.0 | 5.83 Comm | 0.036281 | 0.036281 | 0.036281 | 0.0 | 3.40 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.03 Modify | 0.0013928 | 0.0013928 | 0.0013928 | 0.0 | 0.13 Other | | 0.09436 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 90 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377806 -327.06853 -327.06853 -60.238834 -229.23396 58.835238 -10.317777 -327.06853 0 377900 -327.06863 -327.06863 -1.5464204 0.28290689 -3.6435549 -1.2786132 -327.06863 0 378000 -327.06863 -327.06863 0.089985004 -0.011989104 -0.33154429 0.6134884 -327.06863 0 378100 -327.06863 -327.06863 0.025435887 0.0020898035 0.13719915 -0.062981296 -327.06863 0 378200 -327.06863 -327.06863 -0.036271921 -0.027330434 -0.030277398 -0.051207931 -327.06863 0 378300 -327.06863 -327.06863 -8.780169e-07 -4.4537156e-06 5.2744302e-06 -3.4547653e-06 -327.06863 0 378400 -327.06863 -327.06863 -1.6571572e-07 -1.7661193e-07 -5.5536246e-08 -2.6499898e-07 -327.06863 0 378452 -327.06863 -327.06863 -5.8254861e-07 -2.7833493e-07 -1.4367498e-06 -3.2561089e-08 -327.06863 0 Loop time of 0.910546 on 1 procs for 646 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 = -327.068531986 -327.068632671 -327.068632671 Force two-norm initial, final = 0.297259 1.82815e-09 Force max component initial, final = 0.285684 1.79032e-09 Final line search alpha, max atom move = 1 1.79032e-09 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77286 | 0.77286 | 0.77286 | 0.0 | 84.88 Neigh | 0.023544 | 0.023544 | 0.023544 | 0.0 | 2.59 Comm | 0.029401 | 0.029401 | 0.029401 | 0.0 | 3.23 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0012364 | 0.0012364 | 0.0012364 | 0.0 | 0.14 Other | | 0.08332 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 34 Dangerous builds = 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 : 378452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378452 -327.02421 -327.02421 86.915052 -167.45323 110.03915 318.15924 -327.02421 0 378500 -327.02492 -327.02492 23.724853 8.0976208 -9.4538974 72.530837 -327.02492 0 378600 -327.02495 -327.02495 0.13483762 -1.5825178 -0.048402313 2.035433 -327.02495 0 378700 -327.02495 -327.02495 1.0801408 0.081495222 3.4057246 -0.24679746 -327.02495 0 378800 -327.02495 -327.02495 -0.20573597 -0.37341604 0.31438784 -0.55817971 -327.02495 0 378900 -327.02495 -327.02495 -0.00047791965 -0.012512254 0.0035265023 0.0075519924 -327.02495 0 378904 -327.02495 -327.02495 0.027657757 0.047859785 0.010591823 0.024521665 -327.02495 0 Loop time of 0.677615 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 = -327.024208925 -327.024954481 -327.024954481 Force two-norm initial, final = 0.483667 6.85179e-05 Force max component initial, final = 0.396485 5.96564e-05 Final line search alpha, max atom move = 1 5.96564e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54622 | 0.54622 | 0.54622 | 0.0 | 80.61 Neigh | 0.046172 | 0.046172 | 0.046172 | 0.0 | 6.81 Comm | 0.023274 | 0.023274 | 0.023274 | 0.0 | 3.43 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.15 Other | | 0.06079 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 66 Dangerous builds = 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 : 378904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378904 -326.94889 -326.94889 138.73798 -257.37088 134.82183 538.76298 -326.94889 0 379000 -326.95091 -326.95091 -5.9262851 -5.7852153 -12.574705 0.58106478 -326.95091 0 379100 -326.95092 -326.95092 1.8106942 4.2282815 -1.0696552 2.2734564 -326.95092 0 379200 -326.95092 -326.95092 0.046342375 0.06084987 -0.10489692 0.18307418 -326.95092 0 379300 -326.95092 -326.95092 0.00049882629 -0.0015700023 -0.0013630602 0.0044295413 -326.95092 0 379400 -326.95092 -326.95092 1.4148598e-06 -1.552215e-05 -3.1772323e-05 5.1539051e-05 -326.95092 0 379416 -326.95092 -326.95092 3.3829354e-05 0.00035686959 -0.00038100743 0.0001256259 -326.95092 0 Loop time of 0.744235 on 1 procs for 512 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 = -326.948892335 -326.950921656 -326.950921656 Force two-norm initial, final = 0.787791 6.74734e-07 Force max component initial, final = 0.671459 4.74865e-07 Final line search alpha, max atom move = 1 4.74865e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61039 | 0.61039 | 0.61039 | 0.0 | 82.02 Neigh | 0.041556 | 0.041556 | 0.041556 | 0.0 | 5.58 Comm | 0.025215 | 0.025215 | 0.025215 | 0.0 | 3.39 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.13 Other | | 0.06597 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 379416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379416 -326.8525 -326.8525 176.67137 -338.43193 173.40773 695.03831 -326.8525 0 379500 -326.8558 -326.8558 -5.509982 -4.8115732 -7.1521453 -4.5662276 -326.8558 0 379600 -326.85582 -326.85582 -0.34197845 1.0731882 -2.6302166 0.53109309 -326.85582 0 379700 -326.85582 -326.85582 0.30625869 -0.76884134 0.49554134 1.1920761 -326.85582 0 379800 -326.85582 -326.85582 0.72876098 1.4529735 1.2189038 -0.48559437 -326.85582 0 379900 -326.85582 -326.85582 0.013647827 0.0097062482 0.0037669353 0.027470296 -326.85582 0 379984 -326.85582 -326.85582 0.015039217 -0.015507819 -0.0066686022 0.067294073 -326.85582 0 Loop time of 0.81122 on 1 procs for 568 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.852504632 -326.855822979 -326.855822979 Force two-norm initial, final = 1.01902 8.76725e-05 Force max component initial, final = 0.866382 8.38753e-05 Final line search alpha, max atom move = 1 8.38753e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67834 | 0.67834 | 0.67834 | 0.0 | 83.62 Neigh | 0.031435 | 0.031435 | 0.031435 | 0.0 | 3.88 Comm | 0.02688 | 0.02688 | 0.02688 | 0.0 | 3.31 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.14 Other | | 0.07332 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 379984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379984 -326.78619 -326.78619 133.32086 23.365042 -112.94357 489.5411 -326.78619 0 380000 -326.78746 -326.78746 -10.476477 -9.8680765 -25.886618 4.3252641 -326.78746 0 380100 -326.78771 -326.78771 -2.2172082 -3.2820881 -3.1669891 -0.20254732 -326.78771 0 380200 -326.78771 -326.78771 -0.096350149 0.4679539 0.20227765 -0.959282 -326.78771 0 380300 -326.78771 -326.78771 0.080594608 0.14244782 -0.17054037 0.26987638 -326.78771 0 380400 -326.78771 -326.78771 -0.21146353 0.022654801 -0.23248001 -0.42456537 -326.78771 0 380500 -326.78771 -326.78771 0.00034829275 -0.00032176895 0.00030125059 0.0010653966 -326.78771 0 380540 -326.78771 -326.78771 9.1990075e-05 -0.0011843271 0.00097492695 0.00048537033 -326.78771 0 Loop time of 0.81927 on 1 procs for 556 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.786186159 -326.787708973 -326.787708973 Force two-norm initial, final = 0.65104 2.02688e-06 Force max component initial, final = 0.610363 1.47683e-06 Final line search alpha, max atom move = 1 1.47683e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66397 | 0.66397 | 0.66397 | 0.0 | 81.04 Neigh | 0.054273 | 0.054273 | 0.054273 | 0.0 | 6.62 Comm | 0.028025 | 0.028025 | 0.028025 | 0.0 | 3.42 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.13 Other | | 0.0718 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380540 -326.66932 -326.66932 228.78914 -344.7387 138.39802 892.7081 -326.66932 0 380600 -326.67396 -326.67396 7.2278334 13.901689 -1.494055 9.2758658 -326.67396 0 380700 -326.67405 -326.67405 2.5306652 2.2842007 3.2909071 2.0168876 -326.67405 0 380800 -326.67405 -326.67405 0.17337002 -0.37588559 0.025243798 0.87075184 -326.67405 0 380900 -326.67405 -326.67405 0.027748188 -0.083893273 -0.28799674 0.45513458 -326.67405 0 380998 -326.67405 -326.67405 -0.017962557 -0.021157988 -0.0014991303 -0.031230552 -326.67405 0 Loop time of 0.673363 on 1 procs for 458 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.669323743 -326.674051257 -326.674051257 Force two-norm initial, final = 1.2438 5.94392e-05 Force max component initial, final = 1.1132 3.89393e-05 Final line search alpha, max atom move = 1 3.89393e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54716 | 0.54716 | 0.54716 | 0.0 | 81.26 Neigh | 0.043139 | 0.043139 | 0.043139 | 0.0 | 6.41 Comm | 0.023004 | 0.023004 | 0.023004 | 0.0 | 3.42 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.13 Other | | 0.05909 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 62 Dangerous builds = 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 : 380998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380998 -326.55719 -326.55719 228.2762 -340.25158 134.83489 890.24529 -326.55719 0 381000 -326.55759 -326.55759 87.283927 181.17549 127.06401 -46.38772 -326.55759 0 381100 -326.56177 -326.56177 -9.4289623 -15.307267 -4.925246 -8.0543737 -326.56177 0 381200 -326.56181 -326.56181 -0.046310115 1.2567979 -2.1791986 0.78347033 -326.56181 0 381300 -326.56181 -326.56181 0.74502522 1.2183542 0.96450505 0.052216406 -326.56181 0 381400 -326.56181 -326.56181 -0.15134489 -0.32093623 -0.2423435 0.10924506 -326.56181 0 381475 -326.56181 -326.56181 -0.010231662 -0.023044477 -0.0013175593 -0.0063329501 -326.56181 0 Loop time of 0.747678 on 1 procs for 477 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.557194867 -326.561809832 -326.561809832 Force two-norm initial, final = 1.23812 4.54666e-05 Force max component initial, final = 1.11041 2.87578e-05 Final line search alpha, max atom move = 1 2.87578e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57083 | 0.57083 | 0.57083 | 0.0 | 76.35 Neigh | 0.086342 | 0.086342 | 0.086342 | 0.0 | 11.55 Comm | 0.027415 | 0.027415 | 0.027415 | 0.0 | 3.67 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.12 Other | | 0.06205 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381475 -326.45382 -326.45382 181.63764 -337.8886 98.468787 784.33273 -326.45382 0 381500 -326.45721 -326.45721 -31.297283 21.090863 -105.32419 -9.6585249 -326.45721 0 381600 -326.45751 -326.45751 0.89049333 -12.269576 1.3536007 13.587455 -326.45751 0 381700 -326.45753 -326.45753 -0.652392 -1.5511675 0.93899509 -1.3450036 -326.45753 0 381800 -326.45753 -326.45753 0.06952611 -0.27939529 -0.68889149 1.1768651 -326.45753 0 381900 -326.45753 -326.45753 0.020097396 -0.024578435 -0.029594112 0.11446473 -326.45753 0 382000 -326.45753 -326.45753 -0.0099610032 -0.028375382 -0.024334667 0.022827039 -326.45753 0 382100 -326.45753 -326.45753 -0.020816256 -0.023935198 -0.022184879 -0.016328691 -326.45753 0 382186 -326.45753 -326.45753 0.03808605 0.034606032 0.043063117 0.036589001 -326.45753 0 Loop time of 1.05938 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.453820915 -326.457530469 -326.457530469 Force two-norm initial, final = 1.10747 8.3332e-05 Force max component initial, final = 0.978565 5.37339e-05 Final line search alpha, max atom move = 1 5.37339e-05 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85169 | 0.85169 | 0.85169 | 0.0 | 80.39 Neigh | 0.076901 | 0.076901 | 0.076901 | 0.0 | 7.26 Comm | 0.036862 | 0.036862 | 0.036862 | 0.0 | 3.48 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.001368 | 0.001368 | 0.001368 | 0.0 | 0.13 Other | | 0.09231 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382186 -326.36319 -326.36319 143.69929 -323.42015 72.3539 682.16412 -326.36319 0 382200 -326.36554 -326.36554 -28.040231 17.656631 -63.025097 -38.752228 -326.36554 0 382300 -326.36598 -326.36598 -3.7188395 -7.6911152 -10.635984 7.1705804 -326.36598 0 382400 -326.36599 -326.36599 -0.64624983 -2.108302 0.32930128 -0.15974873 -326.36599 0 382500 -326.36599 -326.36599 -0.21029991 -0.048204378 -0.36438471 -0.21831062 -326.36599 0 382600 -326.36599 -326.36599 0.0046135675 -0.0081604199 -0.010670469 0.032671592 -326.36599 0 382700 -326.36599 -326.36599 1.1012175e-05 1.2350864e-05 7.8402901e-06 1.284537e-05 -326.36599 0 382800 -326.36599 -326.36599 2.58874e-07 4.3522774e-07 -8.9343957e-08 4.307382e-07 -326.36599 0 382816 -326.36599 -326.36599 7.4196468e-09 3.6039055e-08 1.0650493e-08 -2.4430608e-08 -326.36599 0 Loop time of 0.91271 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.363190323 -326.365987622 -326.365987622 Force two-norm initial, final = 0.975909 7.33331e-11 Force max component initial, final = 0.851282 4.49899e-11 Final line search alpha, max atom move = 1 4.49899e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75584 | 0.75584 | 0.75584 | 0.0 | 82.81 Neigh | 0.043611 | 0.043611 | 0.043611 | 0.0 | 4.78 Comm | 0.030549 | 0.030549 | 0.030549 | 0.0 | 3.35 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.0011997 | 0.0011997 | 0.0011997 | 0.0 | 0.13 Other | | 0.0813 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 62 Dangerous builds = 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 : 382816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382816 -326.2902 -326.2902 96.124257 -299.42287 40.632296 547.16335 -326.2902 0 382900 -326.29195 -326.29195 -21.937761 -27.109339 -20.35185 -18.352094 -326.29195 0 383000 -326.29198 -326.29198 0.75222717 0.43088912 0.6817671 1.1440253 -326.29198 0 383100 -326.29198 -326.29198 -0.45058223 0.23376691 -1.5721946 -0.013319008 -326.29198 0 383200 -326.29198 -326.29198 -0.0012630203 0.015319945 0.1321356 -0.1512446 -326.29198 0 383300 -326.29198 -326.29198 -0.0034818938 -0.0045587806 -0.002421525 -0.0034653759 -326.29198 0 383400 -326.29198 -326.29198 -4.9822919e-05 -4.5866977e-05 -0.00054963357 0.00044603179 -326.29198 0 383500 -326.29198 -326.29198 -6.2401225e-06 -7.3808207e-06 -5.2842569e-06 -6.0552898e-06 -326.29198 0 383600 -326.29198 -326.29198 7.847265e-07 9.9921506e-07 7.6351634e-07 5.914481e-07 -326.29198 0 383676 -326.29198 -326.29198 -9.154991e-11 1.1482772e-10 2.7748913e-09 -3.1643687e-09 -326.29198 0 Loop time of 1.22393 on 1 procs for 860 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.290198637 -326.291975524 -326.291975524 Force two-norm initial, final = 0.802856 8.88994e-12 Force max component initial, final = 0.682948 3.94924e-12 Final line search alpha, max atom move = 1 3.94924e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0364 | 1.0364 | 1.0364 | 0.0 | 84.68 Neigh | 0.03501 | 0.03501 | 0.03501 | 0.0 | 2.86 Comm | 0.039447 | 0.039447 | 0.039447 | 0.0 | 3.22 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.0016699 | 0.0016699 | 0.0016699 | 0.0 | 0.14 Other | | 0.1111 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 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 : 383676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383676 -326.23664 -326.23664 95.703032 -174.55298 49.390827 412.27125 -326.23664 0 383700 -326.23756 -326.23756 -21.332394 74.846766 -61.619046 -77.224902 -326.23756 0 383800 -326.23764 -326.23764 -1.0865615 -0.49739126 -2.9824532 0.22016001 -326.23764 0 383900 -326.23764 -326.23764 -0.59121361 -0.26419641 0.43850117 -1.9479456 -326.23764 0 384000 -326.23764 -326.23764 0.59643603 0.073590794 0.63437436 1.0813429 -326.23764 0 384100 -326.23764 -326.23764 0.272512 0.31056293 0.27953456 0.22743851 -326.23764 0 384200 -326.23764 -326.23764 0.044234841 0.002547233 0.060645485 0.069511805 -326.23764 0 384259 -326.23764 -326.23764 -0.0019457605 -0.0034932546 -0.0064125853 0.0040685584 -326.23764 0 Loop time of 0.857529 on 1 procs for 583 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 = -326.236643448 -326.237644065 -326.237644065 Force two-norm initial, final = 0.579918 1.88393e-05 Force max component initial, final = 0.514647 8.0056e-06 Final line search alpha, max atom move = 1 8.0056e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70345 | 0.70345 | 0.70345 | 0.0 | 82.03 Neigh | 0.047581 | 0.047581 | 0.047581 | 0.0 | 5.55 Comm | 0.028998 | 0.028998 | 0.028998 | 0.0 | 3.38 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0011296 | 0.0011296 | 0.0011296 | 0.0 | 0.13 Other | | 0.0762 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384259 -326.20382 -326.20382 59.285407 -103.33077 30.382553 250.80444 -326.20382 0 384300 -326.20418 -326.20418 9.6350037 0.71600318 18.378464 9.8105437 -326.20418 0 384400 -326.2042 -326.2042 1.382172 1.5490181 -0.12730593 2.7248039 -326.2042 0 384500 -326.2042 -326.2042 0.31889594 0.3990173 0.33493971 0.22273081 -326.2042 0 384600 -326.2042 -326.2042 -0.024467645 -0.39083899 0.016716073 0.30071998 -326.2042 0 384700 -326.2042 -326.2042 -0.0071816306 -0.020847664 0.020575524 -0.021272753 -326.2042 0 384800 -326.2042 -326.2042 -0.02244971 -0.024345307 -0.028847717 -0.014156105 -326.2042 0 384844 -326.2042 -326.2042 -0.0026010541 0.0049069847 -0.014883539 0.0021733917 -326.2042 0 Loop time of 0.841021 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.203822027 -326.20419701 -326.20419701 Force two-norm initial, final = 0.351539 2.33364e-05 Force max component initial, final = 0.313123 1.85827e-05 Final line search alpha, max atom move = 1 1.85827e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70225 | 0.70225 | 0.70225 | 0.0 | 83.50 Neigh | 0.033599 | 0.033599 | 0.033599 | 0.0 | 4.00 Comm | 0.028004 | 0.028004 | 0.028004 | 0.0 | 3.33 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.13 Other | | 0.07587 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 48 Dangerous builds = 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 : 384844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384844 -326.19267 -326.19267 -12.864723 -52.585655 -17.083985 31.07547 -326.19267 0 384900 -326.19272 -326.19272 -4.4403675 -7.0330331 -7.6810772 1.3930079 -326.19272 0 385000 -326.19272 -326.19272 -0.44394628 -4.2593678 8.6185158 -5.6909869 -326.19272 0 385100 -326.19272 -326.19272 0.15008573 1.2614948 -0.69965886 -0.11157877 -326.19272 0 385200 -326.19272 -326.19272 0.17667286 0.24621272 -0.56855283 0.85235868 -326.19272 0 385300 -326.19272 -326.19272 -0.0078813288 -0.0093424992 0.0054643309 -0.019765818 -326.19272 0 385400 -326.19272 -326.19272 0.00027667472 1.2225667e-05 0.00055199828 0.00026580022 -326.19272 0 385415 -326.19272 -326.19272 -3.3408671e-05 -6.045964e-05 2.1888231e-05 -6.1654603e-05 -326.19272 0 Loop time of 0.803066 on 1 procs for 571 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.192669045 -326.192722955 -326.192722955 Force two-norm initial, final = 0.0850963 2.75253e-07 Force max component initial, final = 0.0656569 7.69783e-08 Final line search alpha, max atom move = 1 7.69783e-08 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68687 | 0.68687 | 0.68687 | 0.0 | 85.53 Neigh | 0.015367 | 0.015367 | 0.015367 | 0.0 | 1.91 Comm | 0.025715 | 0.025715 | 0.025715 | 0.0 | 3.20 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 0.14 Other | | 0.07384 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 22 Dangerous builds = 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 : 385415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385415 -326.20399 -326.20399 -52.504723 20.892335 -38.207471 -140.19903 -326.20399 0 385500 -326.20408 -326.20408 3.5331791 5.0817738 -0.30636796 5.8241313 -326.20408 0 385600 -326.20408 -326.20408 0.143226 0.17690712 0.17110824 0.081662652 -326.20408 0 385700 -326.20408 -326.20408 -0.0035418225 -0.012544943 0.0042209373 -0.0023014621 -326.20408 0 385800 -326.20408 -326.20408 -0.0021838751 0.0019494905 -0.0077483058 -0.00075280991 -326.20408 0 385801 -326.20408 -326.20408 7.8447214e-05 2.6109172e-05 5.5890521e-05 0.00015334195 -326.20408 0 Loop time of 0.550822 on 1 procs for 386 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.203985734 -326.204075831 -326.204075831 Force two-norm initial, final = 0.187282 3.56332e-06 Force max component initial, final = 0.175047 1.26787e-06 Final line search alpha, max atom move = 1 1.26787e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46238 | 0.46238 | 0.46238 | 0.0 | 83.94 Neigh | 0.019574 | 0.019574 | 0.019574 | 0.0 | 3.55 Comm | 0.018076 | 0.018076 | 0.018076 | 0.0 | 3.28 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.13 Other | | 0.04994 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 385801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385801 -326.23804 -326.23804 -24.513475 154.78916 -21.873706 -206.45588 -326.23804 0 385900 -326.23837 -326.23837 -0.44306784 -2.7238111 1.3012145 0.093393067 -326.23837 0 386000 -326.23837 -326.23837 0.22161769 0.32712518 -0.31847553 0.6562034 -326.23837 0 386100 -326.23837 -326.23837 -0.014289239 -0.066981312 0.1415392 -0.1174256 -326.23837 0 386200 -326.23837 -326.23837 0.00046661478 -0.0060300829 -0.0055341601 0.012964087 -326.23837 0 386300 -326.23837 -326.23837 9.6145089e-05 -0.00039210695 -0.00026246199 0.00094300421 -326.23837 0 386329 -326.23837 -326.23837 -0.00020184437 -0.00017818043 -0.00015845728 -0.0002688954 -326.23837 0 Loop time of 0.747808 on 1 procs for 528 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 = -326.238040181 -326.238368293 -326.238368293 Force two-norm initial, final = 0.334243 6.04686e-07 Force max component initial, final = 0.257757 3.35727e-07 Final line search alpha, max atom move = 1 3.35727e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63209 | 0.63209 | 0.63209 | 0.0 | 84.53 Neigh | 0.02222 | 0.02222 | 0.02222 | 0.0 | 2.97 Comm | 0.02422 | 0.02422 | 0.02422 | 0.0 | 3.24 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.14 Other | | 0.06814 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 386329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386329 -326.29335 -326.29335 -60.940272 220.10191 -40.511748 -362.41098 -326.29335 0 386400 -326.29428 -326.29428 0.60079404 11.168332 -3.3436698 -6.0222802 -326.29428 0 386500 -326.2943 -326.2943 0.81205704 -0.31902133 0.12382915 2.6313633 -326.2943 0 386600 -326.2943 -326.2943 1.1187156 1.5639004 1.6569512 0.1352951 -326.2943 0 386700 -326.2943 -326.2943 0.15036909 0.21880947 0.080314985 0.15198281 -326.2943 0 386800 -326.2943 -326.2943 -0.0054970475 -0.010400487 0.00090499612 -0.0069956517 -326.2943 0 386900 -326.2943 -326.2943 0.0071591371 0.0099487767 0.0017434649 0.0097851697 -326.2943 0 387000 -326.2943 -326.2943 1.7975077e-05 3.4584791e-05 3.228658e-05 -1.2946141e-05 -326.2943 0 387100 -326.2943 -326.2943 1.3903254e-07 5.0854531e-08 2.4692548e-07 1.193176e-07 -326.2943 0 387178 -326.2943 -326.2943 -1.1005948e-09 -1.954426e-09 -2.1679287e-09 8.2057048e-10 -326.2943 0 Loop time of 1.20282 on 1 procs for 849 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.293352583 -326.294298025 -326.294298025 Force two-norm initial, final = 0.549466 7.08296e-12 Force max component initial, final = 0.452445 2.70641e-12 Final line search alpha, max atom move = 1 2.70641e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0191 | 1.0191 | 1.0191 | 0.0 | 84.73 Neigh | 0.032193 | 0.032193 | 0.032193 | 0.0 | 2.68 Comm | 0.039073 | 0.039073 | 0.039073 | 0.0 | 3.25 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Modify | 0.0016518 | 0.0016518 | 0.0016518 | 0.0 | 0.14 Other | | 0.1106 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 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 : 387178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387178 -326.36878 -326.36878 -94.597338 296.39909 -41.237979 -538.95312 -326.36878 0 387200 -326.37038 -326.37038 -10.172781 -9.7682211 -19.11336 -1.6367626 -326.37038 0 387300 -326.3706 -326.3706 2.3674574 1.9563831 -2.1786815 7.3246707 -326.3706 0 387400 -326.3706 -326.3706 -0.058639346 0.43091533 0.16011699 -0.76695035 -326.3706 0 387500 -326.3706 -326.3706 0.039611328 -0.2257778 0.2633882 0.081223585 -326.3706 0 387600 -326.3706 -326.3706 0.014628437 -0.024452338 0.075656435 -0.0073187858 -326.3706 0 387700 -326.3706 -326.3706 6.4874176e-05 -0.00017957226 -4.7989529e-05 0.00042218432 -326.3706 0 387800 -326.3706 -326.3706 4.756079e-07 1.9073179e-06 -1.7852726e-06 1.3047784e-06 -326.3706 0 387817 -326.3706 -326.3706 -9.4529946e-06 8.5126444e-06 -1.2743197e-05 -2.4128431e-05 -326.3706 0 Loop time of 0.940302 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.368784872 -326.370599538 -326.370599538 Force two-norm initial, final = 0.791523 3.58566e-08 Force max component initial, final = 0.672785 3.01231e-08 Final line search alpha, max atom move = 1 3.01231e-08 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76733 | 0.76733 | 0.76733 | 0.0 | 81.60 Neigh | 0.055993 | 0.055993 | 0.055993 | 0.0 | 5.95 Comm | 0.032112 | 0.032112 | 0.032112 | 0.0 | 3.42 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0012441 | 0.0012441 | 0.0012441 | 0.0 | 0.13 Other | | 0.0834 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387817 -326.46101 -326.46101 -154.94088 284.37398 -84.191252 -665.00539 -326.46101 0 387900 -326.46371 -326.46371 -35.740954 -21.473232 -46.609585 -39.140046 -326.46371 0 388000 -326.4638 -326.4638 -12.766696 -11.293451 -27.322978 0.31634184 -326.4638 0 388100 -326.46381 -326.46381 1.8333694 -0.5649052 2.2256442 3.8393693 -326.46381 0 388200 -326.46381 -326.46381 0.67898408 0.81371923 0.29499719 0.92823582 -326.46381 0 388300 -326.46381 -326.46381 0.071550845 0.25194716 0.060425531 -0.097720156 -326.46381 0 388400 -326.46381 -326.46381 0.081256495 -0.0022912977 0.059892003 0.18616878 -326.46381 0 388500 -326.46381 -326.46381 0.082588915 0.1168189 0.089972842 0.040975003 -326.46381 0 388600 -326.46381 -326.46381 0.01005938 0.013449085 0.0091470708 0.007581985 -326.46381 0 388695 -326.46381 -326.46381 -2.359785e-05 -7.8376795e-05 1.6542722e-05 -8.9594773e-06 -326.46381 0 Loop time of 1.40185 on 1 procs for 878 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.46100574 -326.463813952 -326.463813952 Force two-norm initial, final = 0.937549 1.02772e-07 Force max component initial, final = 0.830027 9.77897e-08 Final line search alpha, max atom move = 1 9.77897e-08 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0615 | 1.0615 | 1.0615 | 0.0 | 75.72 Neigh | 0.16843 | 0.16843 | 0.16843 | 0.0 | 12.01 Comm | 0.054429 | 0.054429 | 0.054429 | 0.0 | 3.88 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.02 Modify | 0.0017514 | 0.0017514 | 0.0017514 | 0.0 | 0.12 Other | | 0.1155 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 240 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388695 -326.56552 -326.56552 -172.46476 323.10799 -94.638123 -745.86415 -326.56552 0 388700 -326.56788 -326.56788 -150.97821 77.13599 -292.84328 -237.22734 -326.56788 0 388800 -326.5691 -326.5691 4.1449404 8.055489 -3.0115947 7.390927 -326.5691 0 388900 -326.56914 -326.56914 1.9080031 2.4055524 0.40034228 2.9181145 -326.56914 0 389000 -326.56914 -326.56914 -0.68819013 -0.29753422 -1.1562137 -0.61082246 -326.56914 0 389100 -326.56914 -326.56914 -0.0069027658 -0.01823177 -0.002699437 0.00022290965 -326.56914 0 389200 -326.56914 -326.56914 0.00018711839 0.0010108832 -0.0003309785 -0.00011854956 -326.56914 0 389202 -326.56914 -326.56914 -0.00040802965 0.00017268809 -0.00074202172 -0.00065475531 -326.56914 0 Loop time of 0.778719 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 = -326.565521143 -326.569139028 -326.569139028 Force two-norm initial, final = 1.0539 2.09246e-06 Force max component initial, final = 0.930764 9.25857e-07 Final line search alpha, max atom move = 1 9.25857e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61074 | 0.61074 | 0.61074 | 0.0 | 78.43 Neigh | 0.07254 | 0.07254 | 0.07254 | 0.0 | 9.32 Comm | 0.027891 | 0.027891 | 0.027891 | 0.0 | 3.58 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.13 Other | | 0.06638 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389202 -326.67713 -326.67713 -147.26229 395.53581 -99.658679 -737.66399 -326.67713 0 389300 -326.68099 -326.68099 -1.9881132 -0.6828614 -3.693916 -1.5875623 -326.68099 0 389400 -326.68101 -326.68101 0.26081874 0.58544395 0.14287441 0.054137857 -326.68101 0 389500 -326.68101 -326.68101 0.26823516 -0.12712317 0.37280013 0.55902852 -326.68101 0 389600 -326.68101 -326.68101 -0.010173974 -0.0010423827 0.006264085 -0.035743625 -326.68101 0 389700 -326.68101 -326.68101 -9.0974662e-06 2.2160196e-05 -8.5325374e-05 3.587278e-05 -326.68101 0 389800 -326.68101 -326.68101 -2.8689899e-07 -6.3122043e-07 -5.612254e-07 3.3174885e-07 -326.68101 0 389893 -326.68101 -326.68101 -1.1313723e-08 2.2835453e-08 -3.7275885e-08 -1.9500736e-08 -326.68101 0 Loop time of 1.01316 on 1 procs for 691 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 = -326.677133019 -326.681012534 -326.681012534 Force two-norm initial, final = 1.0865 6.04119e-11 Force max component initial, final = 0.920328 4.65031e-11 Final line search alpha, max atom move = 1 4.65031e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82826 | 0.82826 | 0.82826 | 0.0 | 81.75 Neigh | 0.058663 | 0.058663 | 0.058663 | 0.0 | 5.79 Comm | 0.034539 | 0.034539 | 0.034539 | 0.0 | 3.41 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.0013673 | 0.0013673 | 0.0013673 | 0.0 | 0.13 Other | | 0.09016 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389893 -326.78884 -326.78884 -145.27113 394.17477 -99.710931 -730.27721 -326.78884 0 389900 -326.79165 -326.79165 34.734101 263.25554 -89.577312 -69.475925 -326.79165 0 390000 -326.79307 -326.79307 0.21376962 1.0563827 6.3270882 -6.742162 -326.79307 0 390100 -326.79309 -326.79309 0.97953859 -1.9536939 1.1513523 3.7409574 -326.79309 0 390200 -326.79309 -326.79309 0.42327315 -0.59819813 -0.56536978 2.4333874 -326.79309 0 390300 -326.7931 -326.7931 0.23323448 0.33051072 -0.64942705 1.0186198 -326.7931 0 390400 -326.7931 -326.7931 0.037605075 0.13422383 -0.067347966 0.045939364 -326.7931 0 390500 -326.7931 -326.7931 0.017598118 0.10132002 -0.10607567 0.057550001 -326.7931 0 390600 -326.7931 -326.7931 -0.01322056 -0.016946402 0.011772666 -0.034487942 -326.7931 0 390700 -326.7931 -326.7931 -0.0047896488 -0.0067102243 -0.002306322 -0.0053524001 -326.7931 0 390800 -326.7931 -326.7931 -7.2548195e-06 -6.1737939e-06 -8.8631272e-06 -6.7275374e-06 -326.7931 0 390900 -326.7931 -326.7931 9.677926e-09 -3.5751546e-08 -4.438096e-08 1.0916628e-07 -326.7931 0 390902 -326.7931 -326.7931 3.9558016e-08 -2.0185489e-07 2.8444824e-07 3.6080702e-08 -326.7931 0 Loop time of 1.47348 on 1 procs for 1009 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.788841013 -326.793095158 -326.793095158 Force two-norm initial, final = 1.07754 4.61343e-10 Force max component initial, final = 0.910938 3.54765e-10 Final line search alpha, max atom move = 1 3.54765e-10 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2118 | 1.2118 | 1.2118 | 0.0 | 82.24 Neigh | 0.078007 | 0.078007 | 0.078007 | 0.0 | 5.29 Comm | 0.049974 | 0.049974 | 0.049974 | 0.0 | 3.39 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.02 Modify | 0.0019698 | 0.0019698 | 0.0019698 | 0.0 | 0.13 Other | | 0.1315 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390902 -326.8946 -326.8946 -167.90649 330.40642 -148.58155 -685.54436 -326.8946 0 391000 -326.8981 -326.8981 7.545336 31.962498 10.602113 -19.928603 -326.8981 0 391100 -326.89812 -326.89812 -2.08488 1.0279146 -5.9190777 -1.3634769 -326.89812 0 391200 -326.89812 -326.89812 -0.40567671 -0.60900563 -0.49226911 -0.11575539 -326.89812 0 391300 -326.89812 -326.89812 -0.55163116 -0.26580893 -0.99967744 -0.3894071 -326.89812 0 391400 -326.89812 -326.89812 0.010117287 0.012853985 0.020215733 -0.0027178552 -326.89812 0 391436 -326.89812 -326.89812 0.00031116913 -0.00059202105 -0.0014764286 0.0030019571 -326.89812 0 Loop time of 0.803726 on 1 procs for 534 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 = -326.894599609 -326.89812352 -326.89812352 Force two-norm initial, final = 1.00046 5.62112e-06 Force max component initial, final = 0.854922 3.74405e-06 Final line search alpha, max atom move = 1 3.74405e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64819 | 0.64819 | 0.64819 | 0.0 | 80.65 Neigh | 0.056754 | 0.056754 | 0.056754 | 0.0 | 7.06 Comm | 0.027852 | 0.027852 | 0.027852 | 0.0 | 3.47 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.13 Other | | 0.06974 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391436 -326.98318 -326.98318 -157.08002 215.56593 -84.76705 -602.03893 -326.98318 0 391500 -326.98561 -326.98561 -4.1190847 4.0594763 -6.0634862 -10.353244 -326.98561 0 391600 -326.9857 -326.9857 1.1926997 1.5456804 0.52670872 1.5057099 -326.9857 0 391700 -326.9857 -326.9857 1.0142509 -1.0704584 0.13221571 3.9809955 -326.9857 0 391800 -326.9857 -326.9857 -1.043689 -0.55504135 -1.3276638 -1.248362 -326.9857 0 391900 -326.9857 -326.9857 -0.0065326754 0.027535522 -0.050897018 0.0037634701 -326.9857 0 392000 -326.9857 -326.9857 -0.00011745584 -0.00066603167 -0.00083487616 0.0011485403 -326.9857 0 392100 -326.9857 -326.9857 -8.7910821e-07 -5.0287766e-05 2.9365156e-05 1.8285285e-05 -326.9857 0 392200 -326.9857 -326.9857 2.0934028e-07 1.1505757e-07 2.5334647e-07 2.5961681e-07 -326.9857 0 392300 -326.9857 -326.9857 1.194565e-08 1.0889907e-08 -6.329333e-09 3.1276375e-08 -326.9857 0 392330 -326.9857 -326.9857 1.9368713e-09 2.3918399e-09 2.6555885e-09 7.6318557e-10 -326.9857 0 Loop time of 1.30353 on 1 procs for 894 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 = -326.98318007 -326.985697183 -326.985697183 Force two-norm initial, final = 0.832508 4.91986e-12 Force max component initial, final = 0.750611 3.31066e-12 Final line search alpha, max atom move = 1 3.31066e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0734 | 1.0734 | 1.0734 | 0.0 | 82.34 Neigh | 0.069316 | 0.069316 | 0.069316 | 0.0 | 5.32 Comm | 0.04362 | 0.04362 | 0.04362 | 0.0 | 3.35 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.02 Modify | 0.0017052 | 0.0017052 | 0.0017052 | 0.0 | 0.13 Other | | 0.1153 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 100 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392330 -327.0435 -327.0435 -94.690227 172.95666 -56.488174 -400.53916 -327.0435 0 392400 -327.04463 -327.04463 -3.2785598 -3.0800911 1.3746037 -8.130192 -327.04463 0 392500 -327.04466 -327.04466 -2.3698816 -3.8237528 -0.54611115 -2.7397808 -327.04466 0 392600 -327.04466 -327.04466 -0.050756216 -0.32038946 0.082170018 0.085950797 -327.04466 0 392700 -327.04466 -327.04466 -0.26992616 -0.3938149 -0.2071879 -0.20877567 -327.04466 0 392800 -327.04466 -327.04466 0.01159629 0.037970047 0.022564628 -0.025745806 -327.04466 0 392900 -327.04466 -327.04466 -0.0040894445 -0.033332676 0.0083301451 0.012734197 -327.04466 0 393000 -327.04466 -327.04466 -0.00067219865 -0.00079189016 -0.0018909815 0.00066627565 -327.04466 0 393016 -327.04466 -327.04466 -0.00037251752 -0.00065784196 -9.8713291e-05 -0.0003609973 -327.04466 0 Loop time of 1.00019 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.043499499 -327.044663949 -327.044663949 Force two-norm initial, final = 0.567603 9.6414e-07 Force max component initial, final = 0.499296 8.19825e-07 Final line search alpha, max atom move = 1 8.19825e-07 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8232 | 0.8232 | 0.8232 | 0.0 | 82.30 Neigh | 0.052591 | 0.052591 | 0.052591 | 0.0 | 5.26 Comm | 0.033856 | 0.033856 | 0.033856 | 0.0 | 3.38 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.0013089 | 0.0013089 | 0.0013089 | 0.0 | 0.13 Other | | 0.08902 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 393016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393016 -327.06753 -327.06753 -54.672908 69.496896 -36.178501 -197.33712 -327.06753 0 393100 -327.06776 -327.06776 3.1409261 -0.97234894 2.3114847 8.0836426 -327.06776 0 393200 -327.06776 -327.06776 0.51666819 0.93177743 0.7594243 -0.14119715 -327.06776 0 393300 -327.06776 -327.06776 0.50614532 0.53659889 1.0743371 -0.092499994 -327.06776 0 393400 -327.06776 -327.06776 -0.10049545 -0.058073762 -0.099803523 -0.14360907 -327.06776 0 393500 -327.06776 -327.06776 -0.045415039 -0.021171814 -0.056311945 -0.058761357 -327.06776 0 393507 -327.06776 -327.06776 0.0069769493 0.0052788344 -0.02181244 0.037464454 -327.06776 0 Loop time of 0.736104 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.067531443 -327.067763056 -327.067763056 Force two-norm initial, final = 0.271821 5.46386e-05 Force max component initial, final = 0.245967 4.66985e-05 Final line search alpha, max atom move = 1 4.66985e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60191 | 0.60191 | 0.60191 | 0.0 | 81.77 Neigh | 0.044523 | 0.044523 | 0.044523 | 0.0 | 6.05 Comm | 0.024846 | 0.024846 | 0.024846 | 0.0 | 3.38 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.13 Other | | 0.06373 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 393507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393507 -327.05143 -327.05143 -25.197371 -121.98947 -12.373367 58.770729 -327.05143 0 393600 -327.05155 -327.05155 0.014150778 1.12682 -2.2636385 1.1792708 -327.05155 0 393700 -327.05155 -327.05155 -1.8114029 -2.2492746 -1.0003518 -2.1845822 -327.05155 0 393800 -327.05155 -327.05155 -0.57898588 -0.39962619 -0.66641347 -0.67091798 -327.05155 0 393900 -327.05155 -327.05155 -0.16566667 -0.43954492 0.028128954 -0.085584053 -327.05155 0 394000 -327.05155 -327.05155 -0.024141164 0.31382591 -0.16281093 -0.22343847 -327.05155 0 394100 -327.05155 -327.05155 0.27092769 0.22135943 0.31741557 0.27400808 -327.05155 0 394200 -327.05155 -327.05155 -0.22234456 0.056465295 -0.43310194 -0.29039702 -327.05155 0 394300 -327.05155 -327.05155 -0.0021524507 -0.0035271547 -0.003851035 0.00092083763 -327.05155 0 394400 -327.05155 -327.05155 -0.00022693123 -0.00025479655 -0.00016503029 -0.00026096684 -327.05155 0 394422 -327.05155 -327.05155 5.5930386e-05 0.00041741236 -3.5723916e-05 -0.00021389729 -327.05155 0 Loop time of 1.27913 on 1 procs for 915 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.051434741 -327.051552031 -327.051552031 Force two-norm initial, final = 0.175784 6.0168e-07 Force max component initial, final = 0.152042 5.20273e-07 Final line search alpha, max atom move = 1 5.20273e-07 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0987 | 1.0987 | 1.0987 | 0.0 | 85.89 Neigh | 0.020781 | 0.020781 | 0.020781 | 0.0 | 1.62 Comm | 0.040441 | 0.040441 | 0.040441 | 0.0 | 3.16 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0017402 | 0.0017402 | 0.0017402 | 0.0 | 0.14 Other | | 0.1173 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 394422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394422 -326.99784 -326.99784 68.588363 -191.98082 30.166924 367.57899 -326.99784 0 394500 -326.99879 -326.99879 -13.763048 -19.479434 -8.7879222 -13.021789 -326.99879 0 394600 -326.99881 -326.99881 0.13380736 -0.53132443 0.40515394 0.52759257 -326.99881 0 394700 -326.99881 -326.99881 0.55473738 -0.62193009 0.93435923 1.351783 -326.99881 0 394800 -326.99881 -326.99881 -0.28254842 -0.59121851 -0.48469924 0.22827249 -326.99881 0 394900 -326.99881 -326.99881 -0.11244568 0.05125104 -0.40183036 0.013242285 -326.99881 0 395000 -326.99881 -326.99881 -0.10883443 -0.19485021 0.10873268 -0.24038576 -326.99881 0 395100 -326.99881 -326.99881 -0.047552883 -0.21656869 0.029417625 0.04449241 -326.99881 0 395200 -326.99881 -326.99881 -0.0005989215 -0.0036629091 -0.0031071653 0.0049733099 -326.99881 0 395300 -326.99881 -326.99881 0.0015790698 0.0021966556 0.0012371019 0.0013034518 -326.99881 0 395400 -326.99881 -326.99881 -2.1655517e-06 -6.7991739e-07 -2.5194279e-06 -3.2973098e-06 -326.99881 0 395483 -326.99881 -326.99881 1.2078898e-07 1.1185995e-07 1.4307051e-07 1.0743647e-07 -326.99881 0 Loop time of 1.49257 on 1 procs for 1061 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 = -326.99783647 -326.998809872 -326.998809872 Force two-norm initial, final = 0.536237 1.16528e-09 Force max component initial, final = 0.458124 2.75706e-10 Final line search alpha, max atom move = 1 2.75706e-10 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2759 | 1.2759 | 1.2759 | 0.0 | 85.49 Neigh | 0.030632 | 0.030632 | 0.030632 | 0.0 | 2.05 Comm | 0.047452 | 0.047452 | 0.047452 | 0.0 | 3.18 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.02 Modify | 0.0020037 | 0.0020037 | 0.0020037 | 0.0 | 0.13 Other | | 0.1363 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 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 : 395483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395483 -326.91306 -326.91306 171.76778 -162.52192 65.353861 612.4714 -326.91306 0 395500 -326.9152 -326.9152 148.22356 146.36847 -17.990018 316.29222 -326.9152 0 395600 -326.91554 -326.91554 -17.212291 -9.0076327 -24.217614 -18.411627 -326.91554 0 395700 -326.91555 -326.91555 -1.07354 -0.096951773 -0.88210401 -2.2415641 -326.91555 0 395800 -326.91555 -326.91555 0.13610024 0.17706269 -0.11291099 0.34414901 -326.91555 0 395900 -326.91555 -326.91555 -0.1945543 -0.22404396 -0.33471808 -0.024900871 -326.91555 0 396000 -326.91555 -326.91555 -0.20386156 -0.25303227 -0.037873889 -0.32067852 -326.91555 0 396100 -326.91555 -326.91555 -0.14562145 -0.18367089 -0.1994024 -0.053791059 -326.91555 0 396197 -326.91555 -326.91555 -0.023234645 0.001533998 -0.047422443 -0.023815491 -326.91555 0 Loop time of 1.05793 on 1 procs for 714 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.913058041 -326.915547148 -326.915547148 Force two-norm initial, final = 0.82487 7.32775e-05 Force max component initial, final = 0.763398 5.91151e-05 Final line search alpha, max atom move = 1 5.91151e-05 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86306 | 0.86306 | 0.86306 | 0.0 | 81.58 Neigh | 0.064394 | 0.064394 | 0.064394 | 0.0 | 6.09 Comm | 0.035938 | 0.035938 | 0.035938 | 0.0 | 3.40 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0013771 | 0.0013771 | 0.0013771 | 0.0 | 0.13 Other | | 0.09296 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396197 -326.80713 -326.80713 209.89577 -285.05821 137.59691 777.14861 -326.80713 0 396200 -326.80786 -326.80786 4.5960658 101.20897 -667.18744 579.76667 -326.80786 0 396300 -326.81102 -326.81102 -10.575439 -17.269172 -6.9938842 -7.4632599 -326.81102 0 396400 -326.81103 -326.81103 2.0986906 1.4817531 3.2972555 1.5170631 -326.81103 0 396500 -326.81103 -326.81103 -0.86528511 -1.3810799 -0.2212786 -0.99349682 -326.81103 0 396600 -326.81103 -326.81103 -0.55079801 -0.91147729 -0.026036798 -0.71487993 -326.81103 0 396700 -326.81103 -326.81103 0.00080554988 -0.00081468453 0.0083713875 -0.0051400533 -326.81103 0 396800 -326.81103 -326.81103 0.0036868212 0.0015248712 0.0059476833 0.003587909 -326.81103 0 396900 -326.81103 -326.81103 -1.6530142e-05 -3.1516617e-05 -1.2382393e-05 -5.6914168e-06 -326.81103 0 396981 -326.81103 -326.81103 -9.1829e-11 2.5819099e-09 -5.070288e-09 2.2128911e-09 -326.81103 0 Loop time of 1.13676 on 1 procs for 784 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 = -326.80713382 -326.811027555 -326.811027555 Force two-norm initial, final = 1.08301 1.13846e-11 Force max component initial, final = 0.968833 6.32151e-12 Final line search alpha, max atom move = 1 6.32151e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94492 | 0.94492 | 0.94492 | 0.0 | 83.12 Neigh | 0.050424 | 0.050424 | 0.050424 | 0.0 | 4.44 Comm | 0.037937 | 0.037937 | 0.037937 | 0.0 | 3.34 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0015066 | 0.0015066 | 0.0015066 | 0.0 | 0.13 Other | | 0.1018 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 72 Dangerous builds = 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 : 396981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396981 -326.6905 -326.6905 231.74078 -332.22363 120.6336 906.81237 -326.6905 0 397000 -326.69487 -326.69487 -55.918753 9.1981106 -78.96789 -97.98648 -326.69487 0 397100 -326.6954 -326.6954 1.167866 3.8029077 3.3004985 -3.599808 -326.6954 0 397200 -326.6954 -326.6954 -2.4851823 -2.5793093 -1.3039395 -3.5722981 -326.6954 0 397300 -326.6954 -326.6954 -0.11824751 0.031872212 -0.40652748 0.019912738 -326.6954 0 397400 -326.6954 -326.6954 0.27201098 0.15310664 0.48141329 0.18151302 -326.6954 0 397462 -326.6954 -326.6954 0.002220639 0.0019629845 0.00076308653 0.0039358459 -326.6954 0 Loop time of 0.719375 on 1 procs for 481 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 = -326.690502671 -326.695401818 -326.695401818 Force two-norm initial, final = 1.25279 1.05796e-05 Force max component initial, final = 1.13074 4.90711e-06 Final line search alpha, max atom move = 1 4.90711e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58017 | 0.58017 | 0.58017 | 0.0 | 80.65 Neigh | 0.050602 | 0.050602 | 0.050602 | 0.0 | 7.03 Comm | 0.024884 | 0.024884 | 0.024884 | 0.0 | 3.46 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.13 Other | | 0.06263 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397462 -326.57328 -326.57328 236.50644 -340.09212 122.50138 927.11004 -326.57328 0 397500 -326.57789 -326.57789 8.1310708 30.393998 19.845233 -25.846019 -326.57789 0 397600 -326.57828 -326.57828 0.08596927 -1.4508075 3.1186557 -1.4099404 -326.57828 0 397700 -326.57829 -326.57829 0.23233265 0.054127649 0.60975773 0.033112568 -326.57829 0 397800 -326.57829 -326.57829 -2.3528458 -0.72556188 -2.0726618 -4.2603137 -326.57829 0 397900 -326.57829 -326.57829 0.012792802 0.011065243 0.018281888 0.009031276 -326.57829 0 398000 -326.57829 -326.57829 0.00080564088 0.0013655517 0.00079315023 0.00025822074 -326.57829 0 398009 -326.57829 -326.57829 -0.0019545372 0.011870669 -0.0030596886 -0.014674592 -326.57829 0 Loop time of 0.853161 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.573275301 -326.578293363 -326.578293363 Force two-norm initial, final = 1.28071 2.40398e-05 Force max component initial, final = 1.15635 1.83008e-05 Final line search alpha, max atom move = 1 1.83008e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66273 | 0.66273 | 0.66273 | 0.0 | 77.68 Neigh | 0.087382 | 0.087382 | 0.087382 | 0.0 | 10.24 Comm | 0.030654 | 0.030654 | 0.030654 | 0.0 | 3.59 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.12 Other | | 0.07116 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 125 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398009 -326.46289 -326.46289 193.50802 -347.97446 90.005275 838.49324 -326.46289 0 398100 -326.4671 -326.4671 -5.1824407 0.56763631 -9.7200377 -6.3949206 -326.4671 0 398200 -326.46712 -326.46712 0.55873837 -0.21623124 1.8828207 0.0096256756 -326.46712 0 398300 -326.46712 -326.46712 0.34044567 0.75040179 0.11702748 0.15390775 -326.46712 0 398400 -326.46712 -326.46712 -0.13947789 -0.17694548 -0.16278235 -0.078705838 -326.46712 0 398498 -326.46712 -326.46712 0.0002929715 9.1932162e-05 0.00017518035 0.00061180199 -326.46712 0 Loop time of 0.728609 on 1 procs for 489 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.462885024 -326.467123462 -326.467123462 Force two-norm initial, final = 1.17585 1.4607e-06 Force max component initial, final = 1.0461 7.63194e-07 Final line search alpha, max atom move = 1 7.63194e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58635 | 0.58635 | 0.58635 | 0.0 | 80.48 Neigh | 0.052957 | 0.052957 | 0.052957 | 0.0 | 7.27 Comm | 0.025205 | 0.025205 | 0.025205 | 0.0 | 3.46 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.13 Other | | 0.06307 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 76 Dangerous builds = 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 : 398498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398498 -326.36365 -326.36365 175.63193 -311.61393 81.856622 756.6531 -326.36365 0 398500 -326.36394 -326.36394 91.571518 175.3457 122.63575 -23.266894 -326.36394 0 398600 -326.36702 -326.36702 -4.643726 -9.5648866 -3.1774445 -1.188847 -326.36702 0 398700 -326.36704 -326.36704 1.1892641 1.3078517 0.65478668 1.6051538 -326.36704 0 398800 -326.36705 -326.36705 0.30093758 -0.38399541 0.96559197 0.32121617 -326.36705 0 398900 -326.36705 -326.36705 0.01051514 0.030845541 -0.0033180568 0.0040179348 -326.36705 0 399000 -326.36705 -326.36705 -0.0021230612 0.024560162 -0.0081276806 -0.022801665 -326.36705 0 399100 -326.36705 -326.36705 -1.461535e-05 -0.00013066504 -0.00025169326 0.00033851224 -326.36705 0 399200 -326.36705 -326.36705 8.7188536e-05 0.00034659036 0.00023337304 -0.0003183978 -326.36705 0 399300 -326.36705 -326.36705 -2.2621881e-08 6.0501344e-08 5.1387419e-09 -1.3350573e-07 -326.36705 0 399400 -326.36705 -326.36705 7.8156249e-10 2.122598e-09 6.2748478e-10 -4.0539533e-10 -326.36705 0 399500 -326.36705 -326.36705 -7.6555382e-09 -7.6167915e-09 -1.9014466e-08 3.6646431e-09 -326.36705 0 399506 -326.36705 -326.36705 -4.3921445e-09 6.4859163e-09 -5.1156679e-09 -1.4546682e-08 -326.36705 0 Loop time of 1.42965 on 1 procs for 1008 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.363648102 -326.367045345 -326.367045345 Force two-norm initial, final = 1.0597 2.12322e-11 Force max component initial, final = 0.944218 1.81509e-11 Final line search alpha, max atom move = 1 1.81509e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.21 | 1.21 | 1.21 | 0.0 | 84.64 Neigh | 0.04117 | 0.04117 | 0.04117 | 0.0 | 2.88 Comm | 0.046381 | 0.046381 | 0.046381 | 0.0 | 3.24 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.02 Modify | 0.001914 | 0.001914 | 0.001914 | 0.0 | 0.13 Other | | 0.1299 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 59 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399506 -326.2806 -326.2806 114.27193 -323.36251 41.450236 624.72805 -326.2806 0 399600 -326.2829 -326.2829 4.5302666 10.5802 -2.2027637 5.213363 -326.2829 0 399700 -326.28291 -326.28291 -1.4550857 -5.0772041 0.24805158 0.46389539 -326.28291 0 399800 -326.28291 -326.28291 -0.0085895509 -0.072817354 -0.1216196 0.1686683 -326.28291 0 399900 -326.28291 -326.28291 0.00074232136 -0.019914934 -0.013861956 0.036003854 -326.28291 0 400000 -326.28291 -326.28291 0.0015318345 0.0013332182 0.0017180684 0.0015442168 -326.28291 0 400096 -326.28291 -326.28291 3.4963695e-05 2.5031966e-06 -1.6150517e-05 0.0001185384 -326.28291 0 Loop time of 0.867468 on 1 procs for 590 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.280602948 -326.282905748 -326.282905748 Force two-norm initial, final = 0.905775 1.50123e-07 Force max component initial, final = 0.779759 1.47939e-07 Final line search alpha, max atom move = 1 1.47939e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7086 | 0.7086 | 0.7086 | 0.0 | 81.69 Neigh | 0.051754 | 0.051754 | 0.051754 | 0.0 | 5.97 Comm | 0.029469 | 0.029469 | 0.029469 | 0.0 | 3.40 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.13 Other | | 0.07638 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400096 -326.21671 -326.21671 114.21061 -204.28517 51.919392 494.9976 -326.21671 0 400100 -326.21764 -326.21764 -33.824551 106.49885 -207.69159 -0.28091212 -326.21764 0 400200 -326.21814 -326.21814 3.9999998 -7.0436635 20.763693 -1.7200299 -326.21814 0 400300 -326.21814 -326.21814 0.48695559 2.5832513 -0.33474966 -0.78763485 -326.21814 0 400400 -326.21814 -326.21814 1.2305034 0.16513653 0.59277308 2.9336007 -326.21814 0 400500 -326.21814 -326.21814 0.005951912 -0.14245882 0.010129851 0.15018471 -326.21814 0 400600 -326.21814 -326.21814 0.0047332016 -0.0031929537 0.015433621 0.0019589375 -326.21814 0 400700 -326.21814 -326.21814 0.00033060138 -0.0011040884 0.00025239224 0.0018435003 -326.21814 0 400731 -326.21814 -326.21814 -0.0027344109 -0.0038167306 -0.0033706199 -0.0010158822 -326.21814 0 Loop time of 0.916369 on 1 procs for 635 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 = -326.216712355 -326.218143439 -326.218143439 Force two-norm initial, final = 0.692883 6.51213e-06 Force max component initial, final = 0.617929 4.76581e-06 Final line search alpha, max atom move = 1 4.76581e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76591 | 0.76591 | 0.76591 | 0.0 | 83.58 Neigh | 0.03639 | 0.03639 | 0.03639 | 0.0 | 3.97 Comm | 0.03024 | 0.03024 | 0.03024 | 0.0 | 3.30 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.0012193 | 0.0012193 | 0.0012193 | 0.0 | 0.13 Other | | 0.0824 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 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 : 400731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400731 -326.1732 -326.1732 78.402486 -136.34835 35.57832 335.97749 -326.1732 0 400800 -326.17386 -326.17386 0.35850646 1.1849807 0.9761848 -1.0856461 -326.17386 0 400900 -326.17387 -326.17387 0.071847331 -0.18819908 0.33241689 0.071324179 -326.17387 0 401000 -326.17387 -326.17387 -0.096503598 -0.085693464 -0.14186469 -0.061952643 -326.17387 0 401013 -326.17387 -326.17387 0.00075486386 -0.0059019787 0.0072791236 0.0008874467 -326.17387 0 Loop time of 0.423265 on 1 procs for 282 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 = -326.173204928 -326.173866381 -326.173866381 Force two-norm initial, final = 0.469223 1.63077e-05 Force max component initial, final = 0.419478 9.08882e-06 Final line search alpha, max atom move = 1 9.08882e-06 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33797 | 0.33797 | 0.33797 | 0.0 | 79.85 Neigh | 0.03333 | 0.03333 | 0.03333 | 0.0 | 7.87 Comm | 0.014805 | 0.014805 | 0.014805 | 0.0 | 3.50 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.12 Other | | 0.03654 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 48 Dangerous builds = 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 : 401013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401013 -326.15103 -326.15103 40.630179 -64.865965 18.510951 168.24555 -326.15103 0 401100 -326.1512 -326.1512 2.7746448 2.0312536 4.304767 1.9879138 -326.1512 0 401200 -326.1512 -326.1512 0.44715855 1.1347455 -0.62524966 0.83197982 -326.1512 0 401300 -326.1512 -326.1512 0.024898727 0.033927761 0.0045907525 0.036177666 -326.1512 0 401400 -326.1512 -326.1512 -0.00041462138 -0.0099308206 -0.00022934759 0.0089163041 -326.1512 0 401500 -326.1512 -326.1512 3.1579738e-08 -2.4086506e-07 -1.9980439e-07 5.3540866e-07 -326.1512 0 401547 -326.1512 -326.1512 1.0719487e-08 -7.9556092e-09 1.8658859e-08 2.1455212e-08 -326.1512 0 Loop time of 0.743995 on 1 procs for 534 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.151026456 -326.151199361 -326.151199361 Force two-norm initial, final = 0.233727 1.6479e-10 Force max component initial, final = 0.210081 3.38445e-11 Final line search alpha, max atom move = 1 3.38445e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.639 | 0.639 | 0.639 | 0.0 | 85.89 Neigh | 0.011098 | 0.011098 | 0.011098 | 0.0 | 1.49 Comm | 0.023595 | 0.023595 | 0.023595 | 0.0 | 3.17 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.14 Other | | 0.06912 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401547 -326.15147 -326.15147 -33.498075 -15.558765 -27.719129 -57.216331 -326.15147 0 401600 -326.15151 -326.15151 -1.6169867 1.0431896 1.2989029 -7.1930526 -326.15151 0 401700 -326.15151 -326.15151 0.7197948 1.1157269 -1.756218 2.7998755 -326.15151 0 401800 -326.15152 -326.15152 -0.11934916 -1.5834157 0.52875526 0.69661295 -326.15152 0 401900 -326.15152 -326.15152 -0.023292761 0.056556567 0.0075921371 -0.13402699 -326.15152 0 402000 -326.15152 -326.15152 0.0069789252 -0.01045701 0.011355776 0.020038009 -326.15152 0 402100 -326.15152 -326.15152 -0.0023354533 -0.00016147159 0.0025528465 -0.0093977348 -326.15152 0 402200 -326.15152 -326.15152 0.00049549918 8.2106902e-05 0.00045297161 0.00095141903 -326.15152 0 402265 -326.15152 -326.15152 1.640069e-06 1.5359117e-06 1.6916538e-06 1.6926415e-06 -326.15152 0 Loop time of 1.00614 on 1 procs for 718 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 = -326.151469248 -326.151516735 -326.151516735 Force two-norm initial, final = 0.0850426 2.53219e-08 Force max component initial, final = 0.0714473 5.68375e-09 Final line search alpha, max atom move = 1 5.68375e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8621 | 0.8621 | 0.8621 | 0.0 | 85.68 Neigh | 0.016776 | 0.016776 | 0.016776 | 0.0 | 1.67 Comm | 0.032192 | 0.032192 | 0.032192 | 0.0 | 3.20 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0013804 | 0.0013804 | 0.0013804 | 0.0 | 0.14 Other | | 0.0935 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402265 -326.17455 -326.17455 -73.215771 55.882579 -46.565133 -228.96476 -326.17455 0 402300 -326.17478 -326.17478 -5.2670134 -7.3935044 8.1582906 -16.565827 -326.17478 0 402400 -326.17481 -326.17481 0.86395219 2.6875915 0.4084644 -0.50419932 -326.17481 0 402500 -326.17481 -326.17481 -0.085711554 -0.12636563 -0.36188982 0.23112079 -326.17481 0 402600 -326.17481 -326.17481 -0.019715522 -0.02652402 -0.036938423 0.0043158765 -326.17481 0 402647 -326.17481 -326.17481 0.00030457562 -0.012688411 -0.00082306011 0.014425198 -326.17481 0 Loop time of 0.562639 on 1 procs for 382 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.174546438 -326.174806024 -326.174806024 Force two-norm initial, final = 0.307393 2.41376e-05 Force max component initial, final = 0.285903 1.80125e-05 Final line search alpha, max atom move = 1 1.80125e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45807 | 0.45807 | 0.45807 | 0.0 | 81.42 Neigh | 0.034704 | 0.034704 | 0.034704 | 0.0 | 6.17 Comm | 0.019288 | 0.019288 | 0.019288 | 0.0 | 3.43 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.13 Other | | 0.04972 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 50 Dangerous builds = 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 : 402647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402647 -326.2201 -326.2201 -44.404299 186.43221 -27.38475 -292.26035 -326.2201 0 402700 -326.22069 -326.22069 -5.4056204 -7.4287028 -1.0064339 -7.7817244 -326.22069 0 402800 -326.22071 -326.22071 0.016145425 0.95045976 0.13429069 -1.0363142 -326.22071 0 402900 -326.22071 -326.22071 0.48982658 -0.53531449 0.64144356 1.3633507 -326.22071 0 403000 -326.22071 -326.22071 0.052186976 1.1194929 -0.96876841 0.0058364506 -326.22071 0 403100 -326.22071 -326.22071 -0.031604399 0.020440753 -0.11940152 0.0041475747 -326.22071 0 403200 -326.22071 -326.22071 -0.00025347058 -0.00065211727 0.0002375928 -0.00034588726 -326.22071 0 403300 -326.22071 -326.22071 -7.011169e-05 -0.00031730291 0.00020140669 -9.4438853e-05 -326.22071 0 403400 -326.22071 -326.22071 2.2723562e-07 -1.8244965e-07 2.9563509e-07 5.6852142e-07 -326.22071 0 403500 -326.22071 -326.22071 1.4815158e-09 -2.9552553e-09 -3.2439504e-09 1.0643753e-08 -326.22071 0 403579 -326.22071 -326.22071 1.4146065e-09 2.2668854e-09 3.6973614e-09 -1.7204273e-09 -326.22071 0 Loop time of 1.33437 on 1 procs for 932 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 = -326.220098462 -326.22070695 -326.22070695 Force two-norm initial, final = 0.448743 8.81215e-12 Force max component initial, final = 0.364907 4.61628e-12 Final line search alpha, max atom move = 1 4.61628e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1241 | 1.1241 | 1.1241 | 0.0 | 84.24 Neigh | 0.044448 | 0.044448 | 0.044448 | 0.0 | 3.33 Comm | 0.043311 | 0.043311 | 0.043311 | 0.0 | 3.25 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.0017791 | 0.0017791 | 0.0017791 | 0.0 | 0.13 Other | | 0.1205 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 64 Dangerous builds = 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 : 403579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403579 -326.28642 -326.28642 -62.794539 277.63187 -29.748649 -436.26684 -326.28642 0 403600 -326.28759 -326.28759 -8.7728982 -7.4027155 -1.6186371 -17.297342 -326.28759 0 403700 -326.28774 -326.28774 -1.0613993 0.51408848 -0.89397517 -2.8043111 -326.28774 0 403800 -326.28774 -326.28774 0.29228139 0.22720833 0.4166649 0.23297095 -326.28774 0 403900 -326.28774 -326.28774 -0.279999 -0.25213441 -0.17690536 -0.41095724 -326.28774 0 404000 -326.28774 -326.28774 0.062412309 0.034355438 0.11386281 0.039018681 -326.28774 0 404048 -326.28774 -326.28774 0.026001207 0.044666226 -0.012244756 0.045582152 -326.28774 0 Loop time of 0.691848 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.28641845 -326.287742182 -326.287742182 Force two-norm initial, final = 0.666838 0.000101619 Force max component initial, final = 0.544671 5.69137e-05 Final line search alpha, max atom move = 1 5.69137e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56095 | 0.56095 | 0.56095 | 0.0 | 81.08 Neigh | 0.044574 | 0.044574 | 0.044574 | 0.0 | 6.44 Comm | 0.023962 | 0.023962 | 0.023962 | 0.0 | 3.46 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.13 Other | | 0.06131 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 404048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404048 -326.37184 -326.37184 -128.10584 287.48164 -54.927981 -616.87118 -326.37184 0 404100 -326.37412 -326.37412 33.90122 56.797902 0.4035665 44.502191 -326.37412 0 404200 -326.37422 -326.37422 -0.67468288 -1.6512124 -1.7734514 1.4006152 -326.37422 0 404300 -326.37422 -326.37422 -0.6256254 -1.1391717 -2.20501 1.4673055 -326.37422 0 404400 -326.37422 -326.37422 -0.18508317 -0.13417194 -0.53545154 0.11437397 -326.37422 0 404500 -326.37422 -326.37422 0.0088567792 0.0082725126 0.014455931 0.0038418944 -326.37422 0 404600 -326.37422 -326.37422 -0.0054551291 -0.00021376814 -0.0090947984 -0.0070568207 -326.37422 0 404700 -326.37422 -326.37422 9.2076524e-06 1.7336402e-05 -2.195909e-05 3.2245645e-05 -326.37422 0 404734 -326.37422 -326.37422 3.9661806e-06 -6.3990713e-07 2.4444875e-06 1.0093962e-05 -326.37422 0 Loop time of 0.986462 on 1 procs for 686 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.371838514 -326.374220917 -326.374220917 Force two-norm initial, final = 0.878412 1.31626e-08 Force max component initial, final = 0.770076 1.26021e-08 Final line search alpha, max atom move = 1 1.26021e-08 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82069 | 0.82069 | 0.82069 | 0.0 | 83.20 Neigh | 0.041945 | 0.041945 | 0.041945 | 0.0 | 4.25 Comm | 0.033075 | 0.033075 | 0.033075 | 0.0 | 3.35 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0013082 | 0.0013082 | 0.0013082 | 0.0 | 0.13 Other | | 0.08922 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 60 Dangerous builds = 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 : 404734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404734 -326.47255 -326.47255 -168.14857 300.33734 -79.38113 -725.40192 -326.47255 0 404800 -326.47582 -326.47582 -2.6594438 -15.002277 -9.2845553 16.308501 -326.47582 0 404900 -326.4759 -326.4759 0.53778655 0.76932351 0.87420018 -0.030164061 -326.4759 0 405000 -326.47591 -326.47591 0.39807224 0.48481851 0.48609344 0.22330477 -326.47591 0 405100 -326.47591 -326.47591 0.37412701 -0.5076793 1.178933 0.45112733 -326.47591 0 405200 -326.47591 -326.47591 4.695956e-05 -0.00033521298 -0.00045635982 0.00093245149 -326.47591 0 405233 -326.47591 -326.47591 -0.00080211684 0.0027936793 0.0048911665 -0.010091196 -326.47591 0 Loop time of 0.748264 on 1 procs for 499 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 = -326.472546435 -326.475905298 -326.475905298 Force two-norm initial, final = 1.01654 1.44632e-05 Force max component initial, final = 0.905404 1.25965e-05 Final line search alpha, max atom move = 1 1.25965e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59569 | 0.59569 | 0.59569 | 0.0 | 79.61 Neigh | 0.060549 | 0.060549 | 0.060549 | 0.0 | 8.09 Comm | 0.026237 | 0.026237 | 0.026237 | 0.0 | 3.51 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.13 Other | | 0.06466 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405233 -326.58379 -326.58379 -182.45345 330.79169 -85.856444 -792.29561 -326.58379 0 405300 -326.58776 -326.58776 -13.732007 0.43477053 -23.002503 -18.628287 -326.58776 0 405400 -326.58789 -326.58789 2.1410198 0.86330893 1.7106781 3.8490722 -326.58789 0 405500 -326.58789 -326.58789 0.85488514 2.1721458 0.085577882 0.30693169 -326.58789 0 405600 -326.58789 -326.58789 -0.0018040952 0.029541861 -0.030003224 -0.004950922 -326.58789 0 405700 -326.58789 -326.58789 7.1648162e-06 8.2129872e-05 0.00047506475 -0.00053570017 -326.58789 0 405776 -326.58789 -326.58789 -2.585911e-07 -6.1311453e-06 4.7913988e-06 5.6397323e-07 -326.58789 0 Loop time of 0.831707 on 1 procs for 543 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 = -326.583785925 -326.587892663 -326.587892663 Force two-norm initial, final = 1.11185 1.01207e-08 Force max component initial, final = 0.988681 7.64739e-09 Final line search alpha, max atom move = 1 7.64739e-09 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64744 | 0.64744 | 0.64744 | 0.0 | 77.85 Neigh | 0.082576 | 0.082576 | 0.082576 | 0.0 | 9.93 Comm | 0.03003 | 0.03003 | 0.03003 | 0.0 | 3.61 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.13 Other | | 0.07048 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 120 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405776 -326.7004 -326.7004 -154.63104 391.52035 -86.341845 -769.07163 -326.7004 0 405800 -326.70426 -326.70426 -124.10806 -60.210213 -136.45767 -175.65629 -326.70426 0 405900 -326.70461 -326.70461 -2.1646395 0.28378909 -3.2097953 -3.5679122 -326.70461 0 406000 -326.70462 -326.70462 -0.21402009 -0.1830727 -0.18197203 -0.27701553 -326.70462 0 406100 -326.70462 -326.70462 0.029687399 0.016755784 -0.013768777 0.08607519 -326.70462 0 406200 -326.70462 -326.70462 5.5820508e-06 1.8237873e-05 -7.4406557e-05 7.2914837e-05 -326.70462 0 406300 -326.70462 -326.70462 -6.3506458e-09 -5.3298123e-08 -6.542385e-09 4.0788571e-08 -326.70462 0 406400 -326.70462 -326.70462 -1.2799955e-08 7.3452493e-09 -3.2710279e-08 -1.3034837e-08 -326.70462 0 406414 -326.70462 -326.70462 -1.054505e-08 -9.0551284e-09 4.2781635e-09 -2.6858185e-08 -326.70462 0 Loop time of 0.922301 on 1 procs for 638 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.700397752 -326.704616856 -326.704616856 Force two-norm initial, final = 1.11868 3.64516e-11 Force max component initial, final = 0.959477 3.35128e-11 Final line search alpha, max atom move = 1 3.35128e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7603 | 0.7603 | 0.7603 | 0.0 | 82.44 Neigh | 0.046994 | 0.046994 | 0.046994 | 0.0 | 5.10 Comm | 0.031048 | 0.031048 | 0.031048 | 0.0 | 3.37 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.0012362 | 0.0012362 | 0.0012362 | 0.0 | 0.13 Other | | 0.08254 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 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 : 406414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406414 -326.81453 -326.81453 -182.64046 326.17509 -82.593353 -791.50311 -326.81453 0 406500 -326.81873 -326.81873 -10.49929 -5.969189 -33.279455 7.7507749 -326.81873 0 406600 -326.81881 -326.81881 0.30276081 11.303909 -5.4938258 -4.9018003 -326.81881 0 406700 -326.81882 -326.81882 -2.2359155 -4.5758061 0.4254408 -2.5573812 -326.81882 0 406800 -326.81882 -326.81882 -0.015882937 -0.03247838 -0.062331407 0.047160977 -326.81882 0 406900 -326.81882 -326.81882 -0.010645719 -0.05522057 -0.011650441 0.034933855 -326.81882 0 407000 -326.81882 -326.81882 -0.0014381677 0.015318626 -0.0014012208 -0.018231908 -326.81882 0 407100 -326.81882 -326.81882 0.0006022818 -0.0018644959 -0.0012525549 0.0049238961 -326.81882 0 407200 -326.81882 -326.81882 4.6119284e-07 5.4911813e-07 3.4583482e-07 4.8862558e-07 -326.81882 0 407256 -326.81882 -326.81882 -2.6919139e-08 -6.4594038e-08 7.5097189e-09 -2.3673098e-08 -326.81882 0 Loop time of 1.2731 on 1 procs for 842 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.814526863 -326.818818627 -326.818818627 Force two-norm initial, final = 1.10885 8.90089e-11 Force max component initial, final = 0.987264 8.05315e-11 Final line search alpha, max atom move = 1 8.05315e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0051 | 1.0051 | 1.0051 | 0.0 | 78.95 Neigh | 0.11088 | 0.11088 | 0.11088 | 0.0 | 8.71 Comm | 0.045541 | 0.045541 | 0.045541 | 0.0 | 3.58 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.0016096 | 0.0016096 | 0.0016096 | 0.0 | 0.13 Other | | 0.1097 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 161 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407256 -326.91851 -326.91851 -232.62906 199.09399 -128.50943 -768.47174 -326.91851 0 407300 -326.92209 -326.92209 0.20297192 -6.2836573 51.210558 -44.317985 -326.92209 0 407400 -326.92237 -326.92237 3.4619375 7.700659 3.8500682 -1.1649147 -326.92237 0 407500 -326.92238 -326.92238 -1.2523585 -4.5970983 3.0366595 -2.1966367 -326.92238 0 407600 -326.92238 -326.92238 -0.046982255 -0.009876957 -0.074515976 -0.056553832 -326.92238 0 407700 -326.92238 -326.92238 -0.0015334226 -0.0015541459 -0.0012761805 -0.0017699413 -326.92238 0 407800 -326.92238 -326.92238 -1.9629741e-06 -3.0880297e-06 -5.4932718e-06 2.6923791e-06 -326.92238 0 407872 -326.92238 -326.92238 7.9636394e-10 3.0874238e-10 1.3449069e-09 7.3544255e-10 -326.92238 0 Loop time of 0.923521 on 1 procs for 616 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.918508733 -326.922377913 -326.922377913 Force two-norm initial, final = 1.0362 3.95732e-12 Force max component initial, final = 0.958324 1.67692e-12 Final line search alpha, max atom move = 1 1.67692e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74125 | 0.74125 | 0.74125 | 0.0 | 80.26 Neigh | 0.068645 | 0.068645 | 0.068645 | 0.0 | 7.43 Comm | 0.032038 | 0.032038 | 0.032038 | 0.0 | 3.47 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 0.13 Other | | 0.08021 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 100 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407872 -327.00216 -327.00216 -131.25263 130.13754 -3.2797729 -520.61564 -327.00216 0 407900 -327.00411 -327.00411 25.889712 119.31373 15.024478 -56.669072 -327.00411 0 408000 -327.0045 -327.0045 -14.605147 -25.666959 -7.3037341 -10.844747 -327.0045 0 408100 -327.0045 -327.0045 0.52231215 1.1734607 -0.84588558 1.2393613 -327.0045 0 408200 -327.00451 -327.00451 0.27842564 -0.16343834 0.67967329 0.31904198 -327.00451 0 408300 -327.00451 -327.00451 0.20319395 0.26035186 0.029596177 0.31963381 -327.00451 0 408400 -327.00451 -327.00451 0.13825566 0.12596745 0.16958462 0.11921489 -327.00451 0 408445 -327.00451 -327.00451 -0.0030124482 -0.0045958183 -0.0022294308 -0.0022120956 -327.00451 0 Loop time of 0.852889 on 1 procs for 573 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 = -327.00215525 -327.004506321 -327.004506321 Force two-norm initial, final = 0.69843 8.42628e-06 Force max component initial, final = 0.649043 5.72736e-06 Final line search alpha, max atom move = 1 5.72736e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68453 | 0.68453 | 0.68453 | 0.0 | 80.26 Neigh | 0.062942 | 0.062942 | 0.062942 | 0.0 | 7.38 Comm | 0.029898 | 0.029898 | 0.029898 | 0.0 | 3.51 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.13 Other | | 0.07425 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408445 -327.05407 -327.05407 -47.355186 203.55132 -17.331387 -328.2855 -327.05407 0 408500 -327.05484 -327.05484 -6.3124191 -11.734505 13.681372 -20.884125 -327.05484 0 408600 -327.05487 -327.05487 -5.234055 -5.6464978 -3.5875814 -6.4680858 -327.05487 0 408700 -327.05487 -327.05487 0.04172849 -0.17745156 0.022613505 0.28002353 -327.05487 0 408800 -327.05487 -327.05487 0.0061222955 0.0068372613 0.0062769654 0.0052526597 -327.05487 0 408900 -327.05487 -327.05487 5.3414501e-06 2.3006564e-05 9.6826564e-06 -1.666487e-05 -327.05487 0 409000 -327.05487 -327.05487 2.2333534e-07 1.5407505e-07 2.002009e-07 3.1573009e-07 -327.05487 0 409100 -327.05487 -327.05487 -5.5000543e-09 -1.4797429e-08 -1.5821441e-10 -1.5445196e-09 -327.05487 0 409143 -327.05487 -327.05487 2.9870147e-09 1.2888423e-09 8.5760138e-09 -9.0381192e-10 -327.05487 0 Loop time of 0.995333 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 = -327.054066287 -327.054866507 -327.054866507 Force two-norm initial, final = 0.49692 1.38574e-11 Force max component initial, final = 0.409179 1.06892e-11 Final line search alpha, max atom move = 1 1.06892e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83318 | 0.83318 | 0.83318 | 0.0 | 83.71 Neigh | 0.037256 | 0.037256 | 0.037256 | 0.0 | 3.74 Comm | 0.032945 | 0.032945 | 0.032945 | 0.0 | 3.31 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.0013354 | 0.0013354 | 0.0013354 | 0.0 | 0.13 Other | | 0.09039 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409143 -327.06767 -327.06767 -55.734901 -30.395357 -4.5019853 -132.30736 -327.06767 0 409200 -327.06777 -327.06777 0.34528366 -3.2346067 -7.0742612 11.344719 -327.06777 0 409300 -327.06777 -327.06777 0.2147143 -0.090912882 0.14213388 0.59292189 -327.06777 0 409400 -327.06777 -327.06777 -0.15014881 -0.37605314 -0.4035095 0.32911622 -327.06777 0 409500 -327.06777 -327.06777 0.021541586 0.016575099 0.032066389 0.01598327 -327.06777 0 409600 -327.06777 -327.06777 -0.0010315083 -0.008606131 0.004997469 0.00051413722 -327.06777 0 409639 -327.06777 -327.06777 0.0064152657 -0.021533288 0.0077272811 0.033051804 -327.06777 0 Loop time of 0.695411 on 1 procs for 496 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.067670661 -327.067773646 -327.067773646 Force two-norm initial, final = 0.174439 5.04221e-05 Force max component initial, final = 0.1649 4.11939e-05 Final line search alpha, max atom move = 1 4.11939e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59255 | 0.59255 | 0.59255 | 0.0 | 85.21 Neigh | 0.01509 | 0.01509 | 0.01509 | 0.0 | 2.17 Comm | 0.022435 | 0.022435 | 0.022435 | 0.0 | 3.23 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.14 Other | | 0.06422 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 22 Dangerous builds = 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 : 409639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409639 -327.04127 -327.04127 7.5989927 -223.42124 73.018104 173.20011 -327.04127 0 409700 -327.0416 -327.0416 6.1877186 20.539813 -1.2378697 -0.73878761 -327.0416 0 409800 -327.04162 -327.04162 -3.32885 -4.3218114 1.0536577 -6.7183965 -327.04162 0 409900 -327.04162 -327.04162 -0.55376222 -0.62215246 -0.62286217 -0.41627204 -327.04162 0 410000 -327.04162 -327.04162 0.036444818 -0.064094346 0.33780596 -0.16437716 -327.04162 0 410100 -327.04162 -327.04162 -0.026382126 0.13401654 0.011947543 -0.22511046 -327.04162 0 410200 -327.04162 -327.04162 -0.029629078 -0.034246763 -0.023469283 -0.031171187 -327.04162 0 410300 -327.04162 -327.04162 0.014493807 0.019632069 0.009143925 0.014705428 -327.04162 0 410400 -327.04162 -327.04162 -0.0010567608 -0.0058732635 0.00047217657 0.0022308046 -327.04162 0 410425 -327.04162 -327.04162 5.2240396e-05 0.00038296203 0.0005402346 -0.00076647544 -327.04162 0 Loop time of 1.12182 on 1 procs for 786 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.041269119 -327.041620132 -327.041620132 Force two-norm initial, final = 0.371386 1.31258e-06 Force max component initial, final = 0.278444 9.55161e-07 Final line search alpha, max atom move = 1 9.55161e-07 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93967 | 0.93967 | 0.93967 | 0.0 | 83.76 Neigh | 0.041323 | 0.041323 | 0.041323 | 0.0 | 3.68 Comm | 0.037231 | 0.037231 | 0.037231 | 0.0 | 3.32 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0015249 | 0.0015249 | 0.0015249 | 0.0 | 0.14 Other | | 0.1019 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410425 -326.97902 -326.97902 150.62681 -162.86929 123.52112 491.2286 -326.97902 0 410500 -326.98052 -326.98052 -4.887173 -5.8861067 -7.6627572 -1.112655 -326.98052 0 410600 -326.98053 -326.98053 -3.2188767 -1.7127936 4.8446916 -12.788528 -326.98053 0 410700 -326.98053 -326.98053 0.96518591 0.16049774 1.6515651 1.0834949 -326.98053 0 410800 -326.98053 -326.98053 -0.73099648 -0.17282684 -1.3279063 -0.69225635 -326.98053 0 410900 -326.98053 -326.98053 0.023262052 0.043811301 0.0056917154 0.020283139 -326.98053 0 410930 -326.98053 -326.98053 0.00083690196 0.012159181 -0.0039958297 -0.0056526454 -326.98053 0 Loop time of 0.736563 on 1 procs for 505 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 = -326.979019449 -326.980530518 -326.980530518 Force two-norm initial, final = 0.684059 1.75679e-05 Force max component initial, final = 0.612212 1.51587e-05 Final line search alpha, max atom move = 1 1.51587e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60339 | 0.60339 | 0.60339 | 0.0 | 81.92 Neigh | 0.041722 | 0.041722 | 0.041722 | 0.0 | 5.66 Comm | 0.025028 | 0.025028 | 0.025028 | 0.0 | 3.40 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.13 Other | | 0.06532 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 60 Dangerous builds = 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 : 410930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410930 -326.88927 -326.88927 163.95685 -249.75688 94.875225 646.75219 -326.88927 0 411000 -326.89196 -326.89196 -32.401664 -10.522691 -56.291441 -30.390859 -326.89196 0 411100 -326.89203 -326.89203 -5.4282661 -7.3534385 -3.2733958 -5.6579641 -326.89203 0 411200 -326.89203 -326.89203 -1.3181696 -1.3902849 0.4614224 -3.0256463 -326.89203 0 411300 -326.89203 -326.89203 -0.53451714 -0.66735588 -0.33281477 -0.60338077 -326.89203 0 411400 -326.89203 -326.89203 -0.0073832652 -0.020864522 -0.0018965786 0.0006113053 -326.89203 0 411500 -326.89203 -326.89203 0.00023315506 0.00044073413 0.00019989925 5.883179e-05 -326.89203 0 411527 -326.89203 -326.89203 1.1594556e-06 1.4221489e-06 2.831015e-06 -7.7479713e-07 -326.89203 0 Loop time of 0.880711 on 1 procs for 597 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 = -326.889269736 -326.892032629 -326.892032629 Force two-norm initial, final = 0.903337 1.52678e-08 Force max component initial, final = 0.806166 3.52909e-09 Final line search alpha, max atom move = 1 3.52909e-09 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71204 | 0.71204 | 0.71204 | 0.0 | 80.85 Neigh | 0.059741 | 0.059741 | 0.059741 | 0.0 | 6.78 Comm | 0.030544 | 0.030544 | 0.030544 | 0.0 | 3.47 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.13 Other | | 0.07708 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411527 -326.78175 -326.78175 213.5378 -311.6054 160.77918 791.43963 -326.78175 0 411600 -326.78566 -326.78566 -1.1769181 -25.633744 -12.809855 34.912844 -326.78566 0 411700 -326.78575 -326.78575 2.8949112 -1.4087202 2.3896109 7.703843 -326.78575 0 411800 -326.78576 -326.78576 0.092265822 0.11400999 0.54795061 -0.38516314 -326.78576 0 411900 -326.78576 -326.78576 -0.60766482 -0.9384282 -0.27743018 -0.60713608 -326.78576 0 412000 -326.78576 -326.78576 0.018688727 -0.10664948 0.076407903 0.086307757 -326.78576 0 412041 -326.78576 -326.78576 -0.0033189919 -0.0022328925 -0.0030357053 -0.004688378 -326.78576 0 Loop time of 0.798463 on 1 procs for 514 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 = -326.78174631 -326.785759184 -326.785759184 Force two-norm initial, final = 1.11609 1.2293e-05 Force max component initial, final = 0.986691 5.84438e-06 Final line search alpha, max atom move = 1 5.84438e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61356 | 0.61356 | 0.61356 | 0.0 | 76.84 Neigh | 0.087715 | 0.087715 | 0.087715 | 0.0 | 10.99 Comm | 0.02923 | 0.02923 | 0.02923 | 0.0 | 3.66 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.12 Other | | 0.06684 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 126 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412041 -326.71807 -326.71807 79.624336 3.8151671 -226.41041 461.46825 -326.71807 0 412100 -326.71949 -326.71949 2.1866987 7.4695302 -3.4906192 2.5811851 -326.71949 0 412200 -326.71954 -326.71954 0.09054811 -0.60955538 0.67427724 0.20692247 -326.71954 0 412300 -326.71954 -326.71954 -1.1256964 -2.9988227 -1.0089107 0.63064429 -326.71954 0 412400 -326.71954 -326.71954 1.1096928 0.92451417 0.92237502 1.4821893 -326.71954 0 412500 -326.71954 -326.71954 0.14198185 0.14791466 0.096895753 0.18113512 -326.71954 0 412562 -326.71954 -326.71954 -0.0063200028 -0.0049976341 0.0032672881 -0.017229662 -326.71954 0 Loop time of 0.780953 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 = -326.718066781 -326.719538296 -326.719538296 Force two-norm initial, final = 0.661637 2.35715e-05 Force max component initial, final = 0.575449 2.14833e-05 Final line search alpha, max atom move = 1 2.14833e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62774 | 0.62774 | 0.62774 | 0.0 | 80.38 Neigh | 0.055724 | 0.055724 | 0.055724 | 0.0 | 7.14 Comm | 0.027133 | 0.027133 | 0.027133 | 0.0 | 3.47 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.13 Other | | 0.06919 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412562 -326.59319 -326.59319 208.77776 -359.03297 76.941798 908.42445 -326.59319 0 412600 -326.59796 -326.59796 -6.3376145 -5.6836454 15.063362 -28.39256 -326.59796 0 412700 -326.59839 -326.59839 -0.10989884 -1.4970957 -0.15270679 1.320106 -326.59839 0 412800 -326.59839 -326.59839 -0.32164692 0.92978804 0.34894151 -2.2436703 -326.59839 0 412900 -326.59839 -326.59839 -0.6486288 0.559706 -2.064087 -0.44150539 -326.59839 0 413000 -326.59839 -326.59839 -0.37616582 -0.29204139 -0.63276208 -0.203694 -326.59839 0 413059 -326.59839 -326.59839 -0.0021950025 -0.0027889916 0.00067253184 -0.0044685477 -326.59839 0 Loop time of 0.751459 on 1 procs for 497 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 = -326.593194351 -326.598393139 -326.598393139 Force two-norm initial, final = 1.26392 1.23512e-05 Force max component initial, final = 1.13295 5.57228e-06 Final line search alpha, max atom move = 1 5.57228e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60135 | 0.60135 | 0.60135 | 0.0 | 80.02 Neigh | 0.057359 | 0.057359 | 0.057359 | 0.0 | 7.63 Comm | 0.026334 | 0.026334 | 0.026334 | 0.0 | 3.50 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.13 Other | | 0.06527 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413059 -326.47618 -326.47618 204.12258 -353.33 77.118685 888.57906 -326.47618 0 413100 -326.48071 -326.48071 5.3611657 -8.4722362 23.18682 1.3689133 -326.48071 0 413200 -326.48094 -326.48094 0.4806221 2.6240502 -4.2678558 3.0856719 -326.48094 0 413300 -326.48094 -326.48094 0.39691565 0.41536421 0.81156415 -0.036181411 -326.48094 0 413400 -326.48094 -326.48094 0.19976387 0.30733682 0.15336797 0.13858683 -326.48094 0 413500 -326.48094 -326.48094 -0.6228377 -0.18440924 -0.83399089 -0.85011296 -326.48094 0 413600 -326.48094 -326.48094 -0.020167442 -0.040200911 -0.012628638 -0.0076727757 -326.48094 0 413648 -326.48094 -326.48094 -0.015391349 -0.010016841 -0.03172945 -0.0044277566 -326.48094 0 Loop time of 0.866701 on 1 procs for 589 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.476184579 -326.480942926 -326.480942926 Force two-norm initial, final = 1.23718 4.6163e-05 Force max component initial, final = 1.10851 3.95884e-05 Final line search alpha, max atom move = 1 3.95884e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70506 | 0.70506 | 0.70506 | 0.0 | 81.35 Neigh | 0.054361 | 0.054361 | 0.054361 | 0.0 | 6.27 Comm | 0.029659 | 0.029659 | 0.029659 | 0.0 | 3.42 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.13 Other | | 0.07632 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 78 Dangerous builds = 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 : 413648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413648 -326.36875 -326.36875 189.73749 -326.25631 73.599682 821.8691 -326.36875 0 413700 -326.37259 -326.37259 5.3627602 -0.75957298 20.331117 -3.4832636 -326.37259 0 413800 -326.37274 -326.37274 4.4542486 2.0637436 13.141546 -1.8425437 -326.37274 0 413900 -326.37275 -326.37275 -0.091453857 0.43339162 -0.23778054 -0.46997266 -326.37275 0 414000 -326.37275 -326.37275 0.10198915 0.20816055 0.045023061 0.052783835 -326.37275 0 414100 -326.37275 -326.37275 -0.021418071 -0.020547599 -0.028566304 -0.01514031 -326.37275 0 414200 -326.37275 -326.37275 -0.00038317966 -0.00060363336 -0.00031680159 -0.00022910404 -326.37275 0 414300 -326.37275 -326.37275 -4.6841498e-05 -0.0001314879 0.0001052968 -0.00011433339 -326.37275 0 414400 -326.37275 -326.37275 3.8393194e-08 -1.0899422e-06 -9.7674778e-07 2.1818696e-06 -326.37275 0 414500 -326.37275 -326.37275 2.1708512e-08 -2.0011819e-08 4.8425805e-08 3.671155e-08 -326.37275 0 414600 -326.37275 -326.37275 -1.9581394e-09 1.2637659e-10 -2.1246022e-09 -3.8761926e-09 -326.37275 0 414670 -326.37275 -326.37275 1.3623443e-09 1.9693466e-09 -1.1915179e-09 3.3092043e-09 -326.37275 0 Loop time of 1.46805 on 1 procs for 1022 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 = -326.368748963 -326.372747206 -326.372747206 Force two-norm initial, final = 1.14386 5.73831e-12 Force max component initial, final = 1.02554 4.12883e-12 Final line search alpha, max atom move = 1 4.12883e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2248 | 1.2248 | 1.2248 | 0.0 | 83.43 Neigh | 0.060123 | 0.060123 | 0.060123 | 0.0 | 4.10 Comm | 0.048789 | 0.048789 | 0.048789 | 0.0 | 3.32 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.02 Modify | 0.001986 | 0.001986 | 0.001986 | 0.0 | 0.14 Other | | 0.132 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414670 -326.27599 -326.27599 148.53103 -313.88415 51.769341 707.70789 -326.27599 0 414700 -326.27872 -326.27872 -9.3738018 -6.5849758 -11.151348 -10.385081 -326.27872 0 414800 -326.27892 -326.27892 0.12292273 -0.74576358 1.6749614 -0.56042963 -326.27892 0 414900 -326.27892 -326.27892 -0.94025288 -0.59415354 -1.0367247 -1.1898804 -326.27892 0 415000 -326.27892 -326.27892 -0.091001262 0.095717761 -0.038295615 -0.33042593 -326.27892 0 415100 -326.27892 -326.27892 -0.082763068 -0.10271505 -0.03978158 -0.10579257 -326.27892 0 415200 -326.27892 -326.27892 -0.0053795855 -0.0070856549 0.00039539106 -0.0094484927 -326.27892 0 415300 -326.27892 -326.27892 -0.0001996525 3.2438861e-05 -0.00057045694 -6.0939419e-05 -326.27892 0 415400 -326.27892 -326.27892 2.2096488e-07 9.71121e-07 -4.7256854e-07 1.6434217e-07 -326.27892 0 415500 -326.27892 -326.27892 -4.8751193e-08 1.8495334e-08 -8.3672465e-08 -8.1076448e-08 -326.27892 0 415533 -326.27892 -326.27892 4.136486e-08 4.8325184e-08 7.4370705e-08 1.3986904e-09 -326.27892 0 Loop time of 1.23194 on 1 procs for 863 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.275988161 -326.278924325 -326.278924325 Force two-norm initial, final = 0.999038 1.11499e-10 Force max component initial, final = 0.88329 9.2833e-11 Final line search alpha, max atom move = 1 9.2833e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0355 | 1.0355 | 1.0355 | 0.0 | 84.05 Neigh | 0.042212 | 0.042212 | 0.042212 | 0.0 | 3.43 Comm | 0.040353 | 0.040353 | 0.040353 | 0.0 | 3.28 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.02 Modify | 0.001683 | 0.001683 | 0.001683 | 0.0 | 0.14 Other | | 0.112 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 415533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415533 -326.20182 -326.20182 115.8551 -261.50133 38.357634 570.70901 -326.20182 0 415600 -326.20368 -326.20368 1.9342747 1.6727174 0.72855578 3.4015508 -326.20368 0 415700 -326.20371 -326.20371 0.81222877 1.0407329 0.025869955 1.3700834 -326.20371 0 415800 -326.20371 -326.20371 0.48974454 0.31105491 0.59311201 0.5650667 -326.20371 0 415900 -326.20371 -326.20371 -0.068245535 -0.59076635 -0.17231338 0.55834313 -326.20371 0 415935 -326.20371 -326.20371 0.0020130472 0.0038309853 0.0033995967 -0.0011914403 -326.20371 0 Loop time of 0.600314 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 = -326.201823746 -326.20371445 -326.20371445 Force two-norm initial, final = 0.809267 1.3584e-05 Force max component initial, final = 0.712437 4.78374e-06 Final line search alpha, max atom move = 1 4.78374e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48416 | 0.48416 | 0.48416 | 0.0 | 80.65 Neigh | 0.042219 | 0.042219 | 0.042219 | 0.0 | 7.03 Comm | 0.020908 | 0.020908 | 0.020908 | 0.0 | 3.48 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.13 Other | | 0.05213 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 60 Dangerous builds = 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 : 415935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415935 -326.14761 -326.14761 97.556307 -167.48414 38.046518 422.10655 -326.14761 0 416000 -326.14862 -326.14862 -1.7498649 -3.1980632 -1.1313126 -0.92021886 -326.14862 0 416100 -326.14864 -326.14864 2.7472277 3.3642256 3.8905529 0.98690469 -326.14864 0 416200 -326.14864 -326.14864 0.57333174 0.053321962 0.46384895 1.2028243 -326.14864 0 416300 -326.14864 -326.14864 0.25338665 0.45724648 -0.28884473 0.5917582 -326.14864 0 416400 -326.14864 -326.14864 0.01586388 0.10535364 -0.028250532 -0.029511471 -326.14864 0 416500 -326.14864 -326.14864 0.00035259832 0.0015964803 0.00098857832 -0.0015272636 -326.14864 0 416600 -326.14864 -326.14864 7.6994599e-05 8.9832858e-05 0.00013339726 7.7536756e-06 -326.14864 0 416700 -326.14864 -326.14864 1.642151e-07 -4.5614496e-07 -1.3624458e-07 1.0850348e-06 -326.14864 0 416711 -326.14864 -326.14864 1.6345435e-08 1.6761262e-08 -1.7198351e-09 3.3994879e-08 -326.14864 0 Loop time of 1.1028 on 1 procs for 776 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.147608305 -326.148640044 -326.148640044 Force two-norm initial, final = 0.587003 1.132e-10 Force max component initial, final = 0.527012 4.24418e-11 Final line search alpha, max atom move = 1 4.24418e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93164 | 0.93164 | 0.93164 | 0.0 | 84.48 Neigh | 0.033419 | 0.033419 | 0.033419 | 0.0 | 3.03 Comm | 0.035735 | 0.035735 | 0.035735 | 0.0 | 3.24 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.02 Modify | 0.0014939 | 0.0014939 | 0.0014939 | 0.0 | 0.14 Other | | 0.1003 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 48 Dangerous builds = 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 : 416711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416711 -326.11456 -326.11456 60.040715 -98.558901 23.6266 255.05445 -326.11456 0 416800 -326.11494 -326.11494 -4.3245919 -0.032382815 -17.326146 4.3847533 -326.11494 0 416900 -326.11494 -326.11494 0.26788444 -0.030411557 0.15093028 0.68313461 -326.11494 0 417000 -326.11494 -326.11494 0.1832298 0.14037523 0.42504767 -0.015733494 -326.11494 0 417100 -326.11494 -326.11494 0.019276177 -0.15085873 -0.33136087 0.54004814 -326.11494 0 417190 -326.11494 -326.11494 -0.0091215037 0.01131229 0.014304212 -0.052981013 -326.11494 0 Loop time of 0.676917 on 1 procs for 479 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 = -326.114562194 -326.114943853 -326.114943853 Force two-norm initial, final = 0.353617 7.02079e-05 Force max component initial, final = 0.318483 6.61552e-05 Final line search alpha, max atom move = 1 6.61552e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57629 | 0.57629 | 0.57629 | 0.0 | 85.13 Neigh | 0.01548 | 0.01548 | 0.01548 | 0.0 | 2.29 Comm | 0.02177 | 0.02177 | 0.02177 | 0.0 | 3.22 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.14 Other | | 0.06233 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 22 Dangerous builds = 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 : 417190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417190 -326.10391 -326.10391 -13.814324 -50.940586 -19.173328 28.670943 -326.10391 0 417200 -326.10395 -326.10395 -1.6021614 7.4127372 -6.5681684 -5.6510531 -326.10395 0 417300 -326.10396 -326.10396 3.4227193 6.2195967 3.2590956 0.78946567 -326.10396 0 417400 -326.10396 -326.10396 0.2303106 0.34410385 0.33018096 0.016646993 -326.10396 0 417500 -326.10396 -326.10396 -0.054172569 -0.072724707 -0.060030542 -0.029762459 -326.10396 0 417599 -326.10396 -326.10396 -0.0021542462 -0.027540912 -0.0070590808 0.028137254 -326.10396 0 Loop time of 0.598748 on 1 procs for 409 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 = -326.103907472 -326.103961948 -326.103961948 Force two-norm initial, final = 0.0828716 5.01142e-05 Force max component initial, final = 0.0636138 3.51366e-05 Final line search alpha, max atom move = 1 3.51366e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50142 | 0.50142 | 0.50142 | 0.0 | 83.74 Neigh | 0.022453 | 0.022453 | 0.022453 | 0.0 | 3.75 Comm | 0.019831 | 0.019831 | 0.019831 | 0.0 | 3.31 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.13 Other | | 0.05413 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 32 Dangerous builds = 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 : 417599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417599 -326.11606 -326.11606 -54.271941 19.961489 -35.836521 -146.94079 -326.11606 0 417600 -326.11607 -326.11607 19.849944 39.753426 17.475749 2.3206568 -326.11607 0 417700 -326.11616 -326.11616 2.6067075 2.4461355 -0.48183305 5.8558201 -326.11616 0 417800 -326.11616 -326.11616 0.071254295 0.13457887 0.19050514 -0.11132113 -326.11616 0 417900 -326.11616 -326.11616 0.094405407 -0.16598759 -0.058058716 0.50726253 -326.11616 0 418000 -326.11616 -326.11616 0.021639074 0.021788777 0.031815446 0.011312999 -326.11616 0 418100 -326.11616 -326.11616 -0.00013925605 0.0020737019 -0.0010250242 -0.0014664458 -326.11616 0 418120 -326.11616 -326.11616 -0.00015222648 -6.9647886e-05 -0.00026823969 -0.00011879187 -326.11616 0 Loop time of 0.752372 on 1 procs for 521 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 = -326.116064954 -326.116162916 -326.116162916 Force two-norm initial, final = 0.194694 9.20805e-07 Force max component initial, final = 0.183496 3.34956e-07 Final line search alpha, max atom move = 1 3.34956e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62537 | 0.62537 | 0.62537 | 0.0 | 83.12 Neigh | 0.032269 | 0.032269 | 0.032269 | 0.0 | 4.29 Comm | 0.025115 | 0.025115 | 0.025115 | 0.0 | 3.34 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.14 Other | | 0.0684 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 46 Dangerous builds = 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 : 418120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418120 -326.15088 -326.15088 -26.111418 152.37216 -15.578631 -215.12778 -326.15088 0 418200 -326.15123 -326.15123 1.5641516 4.4812546 9.3005424 -9.0893423 -326.15123 0 418300 -326.15123 -326.15123 -0.15720353 1.0260747 -0.17872888 -1.3189564 -326.15123 0 418400 -326.15123 -326.15123 -0.36793359 0.033057959 -0.34596702 -0.79089169 -326.15123 0 418500 -326.15123 -326.15123 0.0061844298 0.013748852 -0.024772307 0.029576744 -326.15123 0 418600 -326.15123 -326.15123 -5.1846966e-05 0.00035468848 -0.0013153186 0.00080508922 -326.15123 0 418654 -326.15123 -326.15123 3.8417403e-05 -3.1821999e-05 -5.4010534e-05 0.00020108474 -326.15123 0 Loop time of 0.78472 on 1 procs for 534 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 = -326.150884623 -326.151233512 -326.151233512 Force two-norm initial, final = 0.341166 3.52483e-07 Force max component initial, final = 0.268629 2.51105e-07 Final line search alpha, max atom move = 1 2.51105e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65844 | 0.65844 | 0.65844 | 0.0 | 83.91 Neigh | 0.029452 | 0.029452 | 0.029452 | 0.0 | 3.75 Comm | 0.025504 | 0.025504 | 0.025504 | 0.0 | 3.25 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.03 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.13 Other | | 0.0701 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 42 Dangerous builds = 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 : 418654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418654 -326.20742 -326.20742 -63.49448 215.26977 -29.790548 -375.96267 -326.20742 0 418700 -326.20838 -326.20838 -7.0273306 0.2386248 -3.9120169 -17.4086 -326.20838 0 418800 -326.20842 -326.20842 1.1168263 2.4625235 -1.0356422 1.9235977 -326.20842 0 418900 -326.20842 -326.20842 -0.97992122 0.007147564 -1.9549692 -0.99194202 -326.20842 0 419000 -326.20842 -326.20842 -0.032372948 0.01459685 -0.063785897 -0.047929795 -326.20842 0 419100 -326.20842 -326.20842 -0.00017860214 -0.0024234024 -0.0023631797 0.0042507757 -326.20842 0 419200 -326.20842 -326.20842 -1.894377e-05 -8.7725209e-05 -0.00010483531 0.00013572921 -326.20842 0 419210 -326.20842 -326.20842 -1.0782048e-05 -7.3521978e-06 -1.2403866e-05 -1.259008e-05 -326.20842 0 Loop time of 0.817526 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.207417533 -326.208417017 -326.208417017 Force two-norm initial, final = 0.560615 2.95017e-08 Force max component initial, final = 0.469441 1.57214e-08 Final line search alpha, max atom move = 1 1.57214e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66693 | 0.66693 | 0.66693 | 0.0 | 81.58 Neigh | 0.04958 | 0.04958 | 0.04958 | 0.0 | 6.06 Comm | 0.027773 | 0.027773 | 0.027773 | 0.0 | 3.40 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.13 Other | | 0.07201 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 71 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419210 -326.28449 -326.28449 -114.77252 260.31036 -39.142342 -565.48559 -326.28449 0 419300 -326.28642 -326.28642 21.61046 14.31791 14.528843 35.984625 -326.28642 0 419400 -326.28645 -326.28645 1.3767103 -4.7272021 5.686015 3.1713181 -326.28645 0 419500 -326.28645 -326.28645 0.099072632 0.51252818 -0.0051724058 -0.21013788 -326.28645 0 419591 -326.28645 -326.28645 0.010524797 0.019501905 0.0071836691 0.0048888174 -326.28645 0 Loop time of 0.626403 on 1 procs for 381 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 = -326.284486409 -326.286447334 -326.286447334 Force two-norm initial, final = 0.802359 3.81166e-05 Force max component initial, final = 0.706019 2.43411e-05 Final line search alpha, max atom move = 1 2.43411e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45799 | 0.45799 | 0.45799 | 0.0 | 73.11 Neigh | 0.093581 | 0.093581 | 0.093581 | 0.0 | 14.94 Comm | 0.024073 | 0.024073 | 0.024073 | 0.0 | 3.84 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.12 Other | | 0.04995 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 134 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419591 -326.37959 -326.37959 -143.48069 306.07327 -50.847672 -685.66765 -326.37959 0 419600 -326.38164 -326.38164 -121.4097 48.240384 -288.23471 -124.23478 -326.38164 0 419700 -326.38252 -326.38252 -8.0666354 -7.8678942 -13.100676 -3.231336 -326.38252 0 419800 -326.38254 -326.38254 2.9543318 5.9732947 0.66811572 2.2215849 -326.38254 0 419900 -326.38254 -326.38254 0.1945249 0.3841981 -0.033530209 0.2329068 -326.38254 0 420000 -326.38254 -326.38254 0.010779974 0.013632991 0.0022518595 0.016455071 -326.38254 0 420100 -326.38254 -326.38254 -0.00019246203 -9.0451301e-05 0.00031253445 -0.00079946923 -326.38254 0 420166 -326.38254 -326.38254 5.5259551e-05 0.0002343405 -4.8082363e-05 -2.0479485e-05 -326.38254 0 Loop time of 0.857515 on 1 procs for 575 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.379588245 -326.382541312 -326.382541312 Force two-norm initial, final = 0.968732 3.11224e-07 Force max component initial, final = 0.855932 2.92423e-07 Final line search alpha, max atom move = 1 2.92423e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69278 | 0.69278 | 0.69278 | 0.0 | 80.79 Neigh | 0.058757 | 0.058757 | 0.058757 | 0.0 | 6.85 Comm | 0.029717 | 0.029717 | 0.029717 | 0.0 | 3.47 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.13 Other | | 0.07498 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420166 -326.48826 -326.48826 -180.27202 312.17157 -70.696193 -782.29143 -326.48826 0 420200 -326.49179 -326.49179 17.138915 -11.884265 -8.0201596 71.321169 -326.49179 0 420300 -326.49218 -326.49218 -2.1612997 -1.6546013 -4.9209148 0.091616918 -326.49218 0 420400 -326.49218 -326.49218 2.1129611 6.1655946 -0.623107 0.79639563 -326.49218 0 420500 -326.49218 -326.49218 -0.11405518 0.071684098 0.91970681 -1.3335564 -326.49218 0 420600 -326.49218 -326.49218 -0.014767367 -0.013216629 -0.01202968 -0.019055791 -326.49218 0 420700 -326.49218 -326.49218 -0.00042919523 -0.00036169356 -0.00041446491 -0.00051142721 -326.49218 0 420800 -326.49218 -326.49218 -2.1134617e-06 -3.5863508e-06 5.0485609e-07 -3.2588904e-06 -326.49218 0 420858 -326.49218 -326.49218 8.56348e-09 5.6116364e-08 -1.7999918e-07 1.4957326e-07 -326.49218 0 Loop time of 1.03757 on 1 procs for 692 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 = -326.488257566 -326.492182632 -326.492182632 Force two-norm initial, final = 1.08935 3.02119e-10 Force max component initial, final = 0.97636 2.24621e-10 Final line search alpha, max atom move = 1 2.24621e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83255 | 0.83255 | 0.83255 | 0.0 | 80.24 Neigh | 0.078022 | 0.078022 | 0.078022 | 0.0 | 7.52 Comm | 0.03586 | 0.03586 | 0.03586 | 0.0 | 3.46 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0013113 | 0.0013113 | 0.0013113 | 0.0 | 0.13 Other | | 0.08965 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420858 -326.60613 -326.60613 -141.61268 383.09542 -28.132654 -779.80082 -326.60613 0 420900 -326.61022 -326.61022 -51.502125 -13.041344 -76.576052 -64.888978 -326.61022 0 421000 -326.61042 -326.61042 -5.0793097 -12.56872 18.207974 -20.877183 -326.61042 0 421100 -326.61043 -326.61043 -2.6488762 -0.96389322 -4.7156956 -2.2670399 -326.61043 0 421200 -326.61043 -326.61043 -0.33370897 -0.62366947 -0.16118803 -0.21626942 -326.61043 0 421300 -326.61043 -326.61043 -0.00067250162 -0.0016309936 0.00025604035 -0.00064255163 -326.61043 0 421400 -326.61043 -326.61043 -0.00017390875 -0.0010045911 0.00026712856 0.00021573631 -326.61043 0 421500 -326.61043 -326.61043 -1.9776724e-06 -3.6118266e-06 2.1296487e-06 -4.4508392e-06 -326.61043 0 421587 -326.61043 -326.61043 2.3942721e-08 -8.3804489e-08 -5.9272248e-08 2.149049e-07 -326.61043 0 Loop time of 1.07789 on 1 procs for 729 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 = -326.60612642 -326.61043199 -326.61043199 Force two-norm initial, final = 1.12172 3.21821e-10 Force max component initial, final = 0.973023 2.68194e-10 Final line search alpha, max atom move = 1 2.68194e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87683 | 0.87683 | 0.87683 | 0.0 | 81.35 Neigh | 0.068415 | 0.068415 | 0.068415 | 0.0 | 6.35 Comm | 0.036648 | 0.036648 | 0.036648 | 0.0 | 3.40 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.0013824 | 0.0013824 | 0.0013824 | 0.0 | 0.13 Other | | 0.09442 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421587 -326.72631 -326.72631 -126.12612 382.6044 18.526457 -779.50922 -326.72631 0 421600 -326.72988 -326.72988 -95.746887 -79.616198 -163.08344 -44.541027 -326.72988 0 421700 -326.73068 -326.73068 4.8293695 19.706174 -1.6044023 -3.6136637 -326.73068 0 421800 -326.73073 -326.73073 -0.47333595 0.18402767 -0.93612912 -0.6679064 -326.73073 0 421900 -326.73073 -326.73073 -1.1404625 -2.2314187 -0.20000519 -0.98996348 -326.73073 0 422000 -326.73073 -326.73073 0.072042398 -0.13230902 0.15756533 0.19087089 -326.73073 0 422100 -326.73073 -326.73073 -0.16634695 -0.29562586 -0.10416228 -0.099252713 -326.73073 0 422200 -326.73073 -326.73073 0.077684908 0.24854766 -0.035527841 0.020034903 -326.73073 0 422300 -326.73073 -326.73073 0.0029190378 0.024036629 -0.1212089 0.10592938 -326.73073 0 422377 -326.73073 -326.73073 -0.0019418488 -0.028989357 -0.0099896032 0.033153414 -326.73073 0 Loop time of 1.1824 on 1 procs for 790 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.726310869 -326.730731304 -326.730731304 Force two-norm initial, final = 1.12112 5.66211e-05 Force max component initial, final = 0.972455 4.13663e-05 Final line search alpha, max atom move = 1 4.13663e-05 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94974 | 0.94974 | 0.94974 | 0.0 | 80.32 Neigh | 0.086654 | 0.086654 | 0.086654 | 0.0 | 7.33 Comm | 0.041209 | 0.041209 | 0.041209 | 0.0 | 3.49 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.02 Modify | 0.0015171 | 0.0015171 | 0.0015171 | 0.0 | 0.13 Other | | 0.103 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 124 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422377 -326.84165 -326.84165 -201.35994 236.01724 -1.6509122 -838.44614 -326.84165 0 422400 -326.84582 -326.84582 -0.17898292 -169.45307 -76.127907 245.04402 -326.84582 0 422500 -326.84657 -326.84657 -4.1516917 -1.903734 -4.8929088 -5.6584324 -326.84657 0 422600 -326.84657 -326.84657 2.2186455 2.2459352 1.1810884 3.2289129 -326.84657 0 422700 -326.84658 -326.84658 -1.269332 -0.59227552 -1.6955047 -1.5202159 -326.84658 0 422800 -326.84658 -326.84658 0.3824557 0.49101068 0.47092187 0.18543455 -326.84658 0 422900 -326.84658 -326.84658 0.26670161 0.17099714 -0.084441316 0.713549 -326.84658 0 422977 -326.84658 -326.84658 -0.0051821235 -0.023791429 -0.0085174086 0.016762467 -326.84658 0 Loop time of 0.905721 on 1 procs for 600 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 = -326.841650909 -326.846578068 -326.846578068 Force two-norm initial, final = 1.12284 5.59457e-05 Force max component initial, final = 1.04576 2.96575e-05 Final line search alpha, max atom move = 1 2.96575e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72506 | 0.72506 | 0.72506 | 0.0 | 80.05 Neigh | 0.069596 | 0.069596 | 0.069596 | 0.0 | 7.68 Comm | 0.031609 | 0.031609 | 0.031609 | 0.0 | 3.49 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.0011735 | 0.0011735 | 0.0011735 | 0.0 | 0.13 Other | | 0.07811 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422977 -326.94429 -326.94429 -212.25691 140.04009 -32.542578 -744.26825 -326.94429 0 423000 -326.94745 -326.94745 -58.842283 -145.15094 -1.2617819 -30.114131 -326.94745 0 423100 -326.94787 -326.94787 -0.34292322 -15.548431 2.1850403 12.334621 -326.94787 0 423200 -326.94788 -326.94788 3.0253237 1.7230855 4.9575378 2.3953479 -326.94788 0 423300 -326.94788 -326.94788 0.10854743 0.11355054 0.10707916 0.10501258 -326.94788 0 423361 -326.94788 -326.94788 0.028756051 0.070355084 -0.0090882282 0.025001296 -326.94788 0 Loop time of 0.603799 on 1 procs for 384 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.944289958 -326.947877627 -326.947877627 Force two-norm initial, final = 0.978334 9.43274e-05 Force max component initial, final = 0.927998 8.76878e-05 Final line search alpha, max atom move = 1 8.76878e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46391 | 0.46391 | 0.46391 | 0.0 | 76.83 Neigh | 0.066533 | 0.066533 | 0.066533 | 0.0 | 11.02 Comm | 0.0222 | 0.0222 | 0.0222 | 0.0 | 3.68 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.12 Other | | 0.05028 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423361 -327.02174 -327.02174 -121.49622 165.40312 -18.6745 -511.21729 -327.02174 0 423400 -327.0235 -327.0235 -4.2564569 -12.153181 -6.0047609 5.3885712 -327.0235 0 423500 -327.02358 -327.02358 -3.2785061 -2.1338425 2.5523006 -10.253977 -327.02358 0 423600 -327.02359 -327.02359 -0.13758902 -0.6207383 0.12353119 0.084440045 -327.02359 0 423700 -327.02359 -327.02359 -0.090699245 -0.3093135 0.23512212 -0.19790635 -327.02359 0 423800 -327.02359 -327.02359 0.039965659 -0.040730785 0.0017334758 0.15889429 -327.02359 0 423829 -327.02359 -327.02359 -0.04320387 -0.066255556 -0.030226808 -0.033129245 -327.02359 0 Loop time of 0.705867 on 1 procs for 468 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.021737319 -327.02358837 -327.02358837 Force two-norm initial, final = 0.695376 0.000112298 Force max component initial, final = 0.637264 8.25672e-05 Final line search alpha, max atom move = 1 8.25672e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56311 | 0.56311 | 0.56311 | 0.0 | 79.78 Neigh | 0.056397 | 0.056397 | 0.056397 | 0.0 | 7.99 Comm | 0.024618 | 0.024618 | 0.024618 | 0.0 | 3.49 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.13 Other | | 0.06069 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423829 -327.0647 -327.0647 -85.039234 61.32284 3.4544665 -319.89501 -327.0647 0 423900 -327.06532 -327.06532 -15.077154 -32.262861 -7.6148465 -5.3537531 -327.06532 0 424000 -327.06533 -327.06533 -0.0012781309 0.19048569 -0.54020388 0.3458838 -327.06533 0 424100 -327.06533 -327.06533 0.16472518 0.064919085 0.03018733 0.39906912 -327.06533 0 424194 -327.06533 -327.06533 -0.00025009155 0.0022985201 0.0020455642 -0.005094359 -327.06533 0 Loop time of 0.554046 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 = energy tolerance Energy initial, next-to-last, final = -327.064698238 -327.065325955 -327.065325955 Force two-norm initial, final = 0.419244 1.77302e-05 Force max component initial, final = 0.398714 6.34995e-06 Final line search alpha, max atom move = 1 6.34995e-06 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43956 | 0.43956 | 0.43956 | 0.0 | 79.34 Neigh | 0.046878 | 0.046878 | 0.046878 | 0.0 | 8.46 Comm | 0.019537 | 0.019537 | 0.019537 | 0.0 | 3.53 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.13 Other | | 0.04729 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424194 -327.06789 -327.06789 -56.438824 -130.14726 28.345533 -67.514741 -327.06789 0 424200 -327.06794 -327.06794 1.0410116 3.9022245 0.36112334 -1.1403131 -327.06794 0 424300 -327.06797 -327.06797 -4.3605612 -0.94906343 -8.8485615 -3.2840586 -327.06797 0 424400 -327.06798 -327.06798 -0.28846023 -0.27407237 -0.29846211 -0.2928462 -327.06798 0 424500 -327.06798 -327.06798 -0.01976485 -0.018391679 -0.024328858 -0.016574013 -327.06798 0 424600 -327.06798 -327.06798 -7.2702258e-05 0.0001117507 -0.00010623686 -0.00022362061 -327.06798 0 424700 -327.06798 -327.06798 2.9797452e-07 4.7396411e-07 2.8576863e-07 1.3419081e-07 -327.06798 0 424800 -327.06798 -327.06798 -4.8753505e-09 -6.3813782e-09 -6.8208556e-09 -1.4238179e-09 -327.06798 0 424816 -327.06798 -327.06798 -7.8918892e-08 -1.0086993e-07 -1.1987146e-07 -1.6015281e-08 -327.06798 0 Loop time of 0.872639 on 1 procs for 622 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.067890208 -327.067976147 -327.067976147 Force two-norm initial, final = 0.188929 1.96595e-10 Force max component initial, final = 0.1622 1.49379e-10 Final line search alpha, max atom move = 1 1.49379e-10 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74714 | 0.74714 | 0.74714 | 0.0 | 85.62 Neigh | 0.016598 | 0.016598 | 0.016598 | 0.0 | 1.90 Comm | 0.027667 | 0.027667 | 0.027667 | 0.0 | 3.17 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0011878 | 0.0011878 | 0.0011878 | 0.0 | 0.14 Other | | 0.07985 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 424816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424816 -327.03203 -327.03203 39.342475 -200.31612 71.126112 247.21743 -327.03203 0 424900 -327.0325 -327.0325 -6.3787227 -23.300302 -11.980644 16.144778 -327.0325 0 425000 -327.03251 -327.03251 -0.55168367 -1.4372079 -0.84477941 0.62693628 -327.03251 0 425100 -327.03251 -327.03251 -0.43186983 -1.4407524 0.46286435 -0.31772147 -327.03251 0 425200 -327.03251 -327.03251 -0.0040668726 0.035754306 -0.025363812 -0.022591111 -327.03251 0 425300 -327.03251 -327.03251 -0.0026678281 -0.0021052718 -0.0013109047 -0.004587308 -327.03251 0 425400 -327.03251 -327.03251 -0.00018524116 0.00061018903 -0.00064607004 -0.00051984248 -327.03251 0 425500 -327.03251 -327.03251 -2.1856117e-05 -2.1886701e-05 -8.6853835e-06 -3.4996266e-05 -327.03251 0 425580 -327.03251 -327.03251 -1.316274e-07 3.733181e-06 -8.8589196e-07 -3.2421713e-06 -327.03251 0 Loop time of 1.10166 on 1 procs for 764 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.032026409 -327.032511125 -327.032511125 Force two-norm initial, final = 0.417419 8.06982e-09 Force max component initial, final = 0.308084 4.65325e-09 Final line search alpha, max atom move = 1 4.65325e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92234 | 0.92234 | 0.92234 | 0.0 | 83.72 Neigh | 0.043077 | 0.043077 | 0.043077 | 0.0 | 3.91 Comm | 0.035951 | 0.035951 | 0.035951 | 0.0 | 3.26 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.001451 | 0.001451 | 0.001451 | 0.0 | 0.13 Other | | 0.09864 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 62 Dangerous builds = 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 : 425580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425580 -326.96217 -326.96217 180.1735 -169.56715 157.8944 552.19326 -326.96217 0 425600 -326.96381 -326.96381 -8.1202511 -0.87779347 4.8422965 -28.325256 -326.96381 0 425700 -326.9641 -326.9641 1.4547641 -0.016817237 1.6379158 2.7431939 -326.9641 0 425800 -326.9641 -326.9641 0.070419059 -0.11463846 0.18048616 0.14540948 -326.9641 0 425900 -326.9641 -326.9641 -0.26584954 -0.37863686 0.10486821 -0.52377996 -326.9641 0 426000 -326.9641 -326.9641 0.0041451698 0.0016116368 0.0073899269 0.0034339456 -326.9641 0 426100 -326.9641 -326.9641 0.00045633968 0.0010351058 0.00057866098 -0.00024474774 -326.9641 0 426200 -326.9641 -326.9641 3.4492875e-06 -3.1639606e-05 -1.7890551e-05 5.9878019e-05 -326.9641 0 426300 -326.9641 -326.9641 -3.8390534e-09 -2.6976944e-08 -4.435109e-09 1.9894893e-08 -326.9641 0 426400 -326.9641 -326.9641 1.7022879e-09 -3.356542e-09 7.0484292e-09 1.4149765e-09 -326.9641 0 426448 -326.9641 -326.9641 5.377893e-09 3.6497567e-09 9.0306953e-09 3.4532268e-09 -326.9641 0 Loop time of 1.2358 on 1 procs for 868 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.96216588 -326.964100594 -326.964100594 Force two-norm initial, final = 0.770114 1.5176e-11 Force max component initial, final = 0.688178 1.12554e-11 Final line search alpha, max atom move = 1 1.12554e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0455 | 1.0455 | 1.0455 | 0.0 | 84.60 Neigh | 0.036166 | 0.036166 | 0.036166 | 0.0 | 2.93 Comm | 0.040115 | 0.040115 | 0.040115 | 0.0 | 3.25 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.02 Modify | 0.0016727 | 0.0016727 | 0.0016727 | 0.0 | 0.14 Other | | 0.1121 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 426448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426448 -326.86844 -326.86844 188.48725 -329.10144 175.46792 719.09527 -326.86844 0 426500 -326.87154 -326.87154 -3.8722374 -10.01057 -0.14413727 -1.4620053 -326.87154 0 426600 -326.87167 -326.87167 -0.086186809 -0.14184685 -0.070122782 -0.046590795 -326.87167 0 426700 -326.87167 -326.87167 0.25868968 0.19286516 0.4718482 0.11135568 -326.87167 0 426800 -326.87167 -326.87167 0.020367509 -4.9275611e-05 0.040013519 0.021138283 -326.87167 0 426894 -326.87167 -326.87167 -2.8566467e-06 1.5485877e-05 4.2142686e-05 -6.6198503e-05 -326.87167 0 Loop time of 0.669579 on 1 procs for 446 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.868443962 -326.871666725 -326.871666725 Force two-norm initial, final = 1.0396 1.85417e-07 Force max component initial, final = 0.89635 8.25079e-08 Final line search alpha, max atom move = 1 8.25079e-08 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53749 | 0.53749 | 0.53749 | 0.0 | 80.27 Neigh | 0.049978 | 0.049978 | 0.049978 | 0.0 | 7.46 Comm | 0.023174 | 0.023174 | 0.023174 | 0.0 | 3.46 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.13 Other | | 0.05798 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 426894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426894 -326.76123 -326.76123 197.43253 -349.76942 155.198 786.86902 -326.76123 0 426900 -326.76386 -326.76386 -28.725331 -33.294159 11.806945 -64.688778 -326.76386 0 427000 -326.76518 -326.76518 -9.3338712 -4.303714 -26.467208 2.7693085 -326.76518 0 427100 -326.76518 -326.76518 -0.74176954 -1.0995873 -0.3594322 -0.7662891 -326.76518 0 427200 -326.76518 -326.76518 0.44534633 1.1244865 0.70394884 -0.49239633 -326.76518 0 427300 -326.76518 -326.76518 -0.039785675 0.21100875 -0.20930843 -0.12105735 -326.76518 0 427400 -326.76518 -326.76518 -0.019871544 -0.0014408384 -0.0074061074 -0.050767685 -326.76518 0 427480 -326.76518 -326.76518 -0.00058671976 0.0057209743 0.0063162225 -0.013797356 -326.76518 0 Loop time of 0.863438 on 1 procs for 586 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 = -326.761232085 -326.765182635 -326.765182635 Force two-norm initial, final = 1.12681 2.05906e-05 Force max component initial, final = 0.981045 1.72e-05 Final line search alpha, max atom move = 1 1.72e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70702 | 0.70702 | 0.70702 | 0.0 | 81.88 Neigh | 0.049843 | 0.049843 | 0.049843 | 0.0 | 5.77 Comm | 0.02922 | 0.02922 | 0.02922 | 0.0 | 3.38 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.13 Other | | 0.07604 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427480 -326.65025 -326.65025 223.69574 -351.4682 153.60767 868.94775 -326.65025 0 427500 -326.65409 -326.65409 2.9923737 -66.116619 -13.676998 88.770738 -326.65409 0 427600 -326.65467 -326.65467 -6.1584834 -55.372478 36.166147 0.73088127 -326.65467 0 427700 -326.65471 -326.65471 1.6650939 0.86375195 1.6344122 2.4971175 -326.65471 0 427800 -326.65471 -326.65471 0.12990254 -0.87851726 0.60598887 0.662236 -326.65471 0 427900 -326.65471 -326.65471 0.0082725792 0.0073133372 0.0084580544 0.009046346 -326.65471 0 427925 -326.65471 -326.65471 -0.0040500018 0.0049982103 -0.019576711 0.0024284953 -326.65471 0 Loop time of 0.698602 on 1 procs for 445 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 = -326.6502492 -326.654710362 -326.654710362 Force two-norm initial, final = 1.22102 4.10297e-05 Force max component initial, final = 1.08362 2.44161e-05 Final line search alpha, max atom move = 1 2.44161e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53702 | 0.53702 | 0.53702 | 0.0 | 76.87 Neigh | 0.077061 | 0.077061 | 0.077061 | 0.0 | 11.03 Comm | 0.02555 | 0.02555 | 0.02555 | 0.0 | 3.66 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.12 Other | | 0.05794 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427925 -326.54439 -326.54439 217.93712 -334.43883 144.41757 843.8326 -326.54439 0 428000 -326.54842 -326.54842 7.1140852 16.060602 2.491888 2.7897657 -326.54842 0 428100 -326.54853 -326.54853 1.9815074 8.6736552 -18.678627 15.949494 -326.54853 0 428200 -326.54853 -326.54853 0.67911117 -0.64190489 2.4376212 0.24161719 -326.54853 0 428300 -326.54853 -326.54853 -1.9726602 -2.5583965 -4.090055 0.73047099 -326.54853 0 428400 -326.54853 -326.54853 0.032051384 0.59141572 -0.15605746 -0.33920411 -326.54853 0 428500 -326.54853 -326.54853 0.0096677234 0.011420521 0.042380891 -0.024798241 -326.54853 0 428600 -326.54853 -326.54853 0.0045491351 0.0084028607 0.0042803067 0.00096423771 -326.54853 0 428689 -326.54853 -326.54853 3.1618317e-06 1.4277806e-05 2.4409039e-06 -7.2332151e-06 -326.54853 0 Loop time of 1.13909 on 1 procs for 764 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.544394488 -326.548531942 -326.548531942 Force two-norm initial, final = 1.18156 5.03851e-08 Force max component initial, final = 1.05256 1.78179e-08 Final line search alpha, max atom move = 1 1.78179e-08 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91749 | 0.91749 | 0.91749 | 0.0 | 80.55 Neigh | 0.082192 | 0.082192 | 0.082192 | 0.0 | 7.22 Comm | 0.039196 | 0.039196 | 0.039196 | 0.0 | 3.44 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0014932 | 0.0014932 | 0.0014932 | 0.0 | 0.13 Other | | 0.09851 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428689 -326.44911 -326.44911 167.80829 -322.0048 104.1843 721.24536 -326.44911 0 428700 -326.4516 -326.4516 25.146721 25.416745 19.608927 30.41449 -326.4516 0 428800 -326.4522 -326.4522 -9.9713715 -16.266018 -5.5114534 -8.1366431 -326.4522 0 428900 -326.45225 -326.45225 0.29623594 0.33486347 0.65636435 -0.10251999 -326.45225 0 429000 -326.45225 -326.45225 0.10040226 0.068323048 -0.22029244 0.45317616 -326.45225 0 429100 -326.45225 -326.45225 0.04639845 0.065416397 0.058182619 0.015596335 -326.45225 0 429120 -326.45225 -326.45225 0.0064777187 0.0093042707 0.007710425 0.0024184604 -326.45225 0 Loop time of 0.659463 on 1 procs for 431 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.449108815 -326.452250879 -326.452250879 Force two-norm initial, final = 1.02581 2.32362e-05 Force max component initial, final = 0.899879 1.16132e-05 Final line search alpha, max atom move = 1 1.16132e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51859 | 0.51859 | 0.51859 | 0.0 | 78.64 Neigh | 0.060447 | 0.060447 | 0.060447 | 0.0 | 9.17 Comm | 0.023432 | 0.023432 | 0.023432 | 0.0 | 3.55 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.13 Other | | 0.05603 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429120 -326.36829 -326.36829 126.33509 -300.04767 73.045322 606.00761 -326.36829 0 429200 -326.37047 -326.37047 0.95693724 -28.776134 24.913241 6.7337055 -326.37047 0 429300 -326.37049 -326.37049 0.74957099 2.5162264 -2.3515932 2.0840798 -326.37049 0 429400 -326.37049 -326.37049 0.19493746 -0.4792 1.1821705 -0.11815812 -326.37049 0 429500 -326.37049 -326.37049 0.0016050568 0.0044581097 -0.0032143956 0.0035714564 -326.37049 0 429600 -326.37049 -326.37049 -6.3447857e-05 -0.00029401096 4.4002139e-05 5.9665252e-05 -326.37049 0 429700 -326.37049 -326.37049 -5.7044701e-07 8.6980974e-07 -1.6636543e-06 -9.1749644e-07 -326.37049 0 429726 -326.37049 -326.37049 -1.289499e-08 1.4047075e-09 -8.9079629e-08 4.898995e-08 -326.37049 0 Loop time of 0.890928 on 1 procs for 606 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.368287802 -326.370489653 -326.370489653 Force two-norm initial, final = 0.874724 1.33444e-10 Force max component initial, final = 0.756253 1.11175e-10 Final line search alpha, max atom move = 1 1.11175e-10 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72646 | 0.72646 | 0.72646 | 0.0 | 81.54 Neigh | 0.054324 | 0.054324 | 0.054324 | 0.0 | 6.10 Comm | 0.030324 | 0.030324 | 0.030324 | 0.0 | 3.40 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 0.13 Other | | 0.07848 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429726 -326.30607 -326.30607 93.713737 -239.96444 51.401758 469.70389 -326.30607 0 429800 -326.30734 -326.30734 28.475229 6.0832233 62.979624 16.362839 -326.30734 0 429900 -326.30738 -326.30738 0.83478224 1.4339349 0.8144315 0.25598034 -326.30738 0 430000 -326.30738 -326.30738 -0.6291057 -1.127979 -0.12041439 -0.63892367 -326.30738 0 430084 -326.30738 -326.30738 0.063464066 0.065324971 0.057743621 0.067323606 -326.30738 0 Loop time of 0.538093 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 = energy tolerance Energy initial, next-to-last, final = -326.306068792 -326.307380276 -326.307380276 Force two-norm initial, final = 0.681124 0.00015486 Force max component initial, final = 0.58625 8.40222e-05 Final line search alpha, max atom move = 1 8.40222e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43026 | 0.43026 | 0.43026 | 0.0 | 79.96 Neigh | 0.041271 | 0.041271 | 0.041271 | 0.0 | 7.67 Comm | 0.018894 | 0.018894 | 0.018894 | 0.0 | 3.51 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.13 Other | | 0.04689 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430084 -326.26372 -326.26372 75.844459 -140.12057 44.126086 323.52787 -326.26372 0 430100 -326.26424 -326.26424 -18.232649 -26.280121 -8.2244536 -20.193373 -326.26424 0 430200 -326.26434 -326.26434 3.3833483 6.328248 1.5145914 2.3072057 -326.26434 0 430300 -326.26434 -326.26434 0.46815309 1.6546648 -1.0532086 0.80300304 -326.26434 0 430400 -326.26434 -326.26434 -0.21504705 0.78169461 -0.086075409 -1.3407604 -326.26434 0 430500 -326.26434 -326.26434 0.0019405896 0.011388642 0.0096751128 -0.015241986 -326.26434 0 430600 -326.26434 -326.26434 -1.2820349e-05 -0.00073432513 -0.00055193471 0.0012477988 -326.26434 0 430700 -326.26434 -326.26434 8.5086179e-07 1.4657078e-06 2.7753076e-06 -1.68843e-06 -326.26434 0 430800 -326.26434 -326.26434 -2.2691614e-07 -3.9021572e-07 8.903822e-08 -3.7957091e-07 -326.26434 0 430855 -326.26434 -326.26434 -3.9148044e-08 8.0311897e-09 -1.2219138e-07 -3.2839403e-09 -326.26434 0 Loop time of 1.09651 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.263717018 -326.264340462 -326.264340462 Force two-norm initial, final = 0.45737 1.53258e-10 Force max component initial, final = 0.403853 1.52538e-10 Final line search alpha, max atom move = 1 1.52538e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93382 | 0.93382 | 0.93382 | 0.0 | 85.16 Neigh | 0.025208 | 0.025208 | 0.025208 | 0.0 | 2.30 Comm | 0.035344 | 0.035344 | 0.035344 | 0.0 | 3.22 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.02 Modify | 0.0014887 | 0.0014887 | 0.0014887 | 0.0 | 0.14 Other | | 0.1004 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430855 -326.24233 -326.24233 38.995213 -66.070456 22.372047 160.68405 -326.24233 0 430900 -326.24248 -326.24248 3.2599329 -2.2993706 15.275197 -3.1960273 -326.24248 0 431000 -326.24249 -326.24249 -0.24569799 -1.5958109 0.79028742 0.068429538 -326.24249 0 431100 -326.24249 -326.24249 0.69838697 0.25833511 1.4702959 0.36652991 -326.24249 0 431179 -326.24249 -326.24249 0.029753135 0.027464259 0.018874155 0.04292099 -326.24249 0 Loop time of 0.457376 on 1 procs for 324 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 = -326.242325616 -326.242486355 -326.242486355 Force two-norm initial, final = 0.225789 9.50315e-05 Force max component initial, final = 0.200598 5.35817e-05 Final line search alpha, max atom move = 1 5.35817e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3889 | 0.3889 | 0.3889 | 0.0 | 85.03 Neigh | 0.011204 | 0.011204 | 0.011204 | 0.0 | 2.45 Comm | 0.01467 | 0.01467 | 0.01467 | 0.0 | 3.21 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.14 Other | | 0.0419 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 431179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431179 -326.24287 -326.24287 -33.477057 -13.430648 -28.566838 -58.433685 -326.24287 0 431200 -326.24291 -326.24291 2.2141029 -0.78909133 3.5257619 3.9056382 -326.24291 0 431300 -326.24291 -326.24291 -1.6815202 -2.4878241 -1.9530454 -0.60369116 -326.24291 0 431400 -326.24292 -326.24292 -1.4797385 -2.0103662 -2.1877083 -0.24114099 -326.24292 0 431500 -326.24292 -326.24292 -0.64822256 -1.3827235 -0.56057947 -0.0013647478 -326.24292 0 431600 -326.24292 -326.24292 -0.86664631 -1.9222913 -1.5007782 0.82313058 -326.24292 0 431700 -326.24292 -326.24292 -0.07486479 -0.14475701 -0.025663386 -0.054173978 -326.24292 0 431800 -326.24292 -326.24292 -0.00029666855 -0.0031439559 0.00029999622 0.001953954 -326.24292 0 431822 -326.24292 -326.24292 -0.0028849868 0.0019255969 0.0020746962 -0.012655253 -326.24292 0 Loop time of 0.893554 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 = energy tolerance Energy initial, next-to-last, final = -326.242871094 -326.242917488 -326.242917488 Force two-norm initial, final = 0.0861301 1.68639e-05 Force max component initial, final = 0.0729522 1.57994e-05 Final line search alpha, max atom move = 1 1.57994e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77115 | 0.77115 | 0.77115 | 0.0 | 86.30 Neigh | 0.0097497 | 0.0097497 | 0.0097497 | 0.0 | 1.09 Comm | 0.028108 | 0.028108 | 0.028108 | 0.0 | 3.15 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0012226 | 0.0012226 | 0.0012226 | 0.0 | 0.14 Other | | 0.08314 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 431822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431822 -326.26567 -326.26567 -72.308208 60.621096 -51.936438 -225.60928 -326.26567 0 431900 -326.26592 -326.26592 -16.060421 -16.299346 -14.536644 -17.345272 -326.26592 0 432000 -326.26592 -326.26592 0.18463287 0.31849505 0.11079419 0.12460938 -326.26592 0 432100 -326.26592 -326.26592 -0.1207089 0.25973956 -0.35875344 -0.26311283 -326.26592 0 432200 -326.26592 -326.26592 -0.018274739 -0.03825782 -0.030296235 0.013729838 -326.26592 0 432267 -326.26592 -326.26592 0.022913662 0.027446046 0.024490947 0.016803995 -326.26592 0 Loop time of 0.639469 on 1 procs for 445 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.265666243 -326.265922307 -326.265922307 Force two-norm initial, final = 0.306108 5.11154e-05 Force max component initial, final = 0.281655 3.426e-05 Final line search alpha, max atom move = 1 3.426e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5333 | 0.5333 | 0.5333 | 0.0 | 83.40 Neigh | 0.026452 | 0.026452 | 0.026452 | 0.0 | 4.14 Comm | 0.021193 | 0.021193 | 0.021193 | 0.0 | 3.31 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.13 Other | | 0.05756 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 432267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432267 -326.31091 -326.31091 -43.424642 192.68739 -36.606011 -286.3553 -326.31091 0 432300 -326.31147 -326.31147 16.981566 14.592303 20.098974 16.25342 -326.31147 0 432400 -326.3115 -326.3115 -0.20237577 -0.20960899 -0.20938998 -0.18812834 -326.3115 0 432500 -326.3115 -326.3115 -0.45931486 -0.22745802 -0.40592802 -0.74455855 -326.3115 0 432600 -326.3115 -326.3115 0.0022111928 0.0027341214 0.0023029163 0.0015965408 -326.3115 0 432700 -326.3115 -326.3115 -3.565264e-06 3.981316e-07 2.3055254e-06 -1.3399449e-05 -326.3115 0 432708 -326.3115 -326.3115 -4.2419442e-08 7.037808e-07 -8.0159664e-07 -2.9442489e-08 -326.3115 0 Loop time of 0.634546 on 1 procs for 441 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.310905973 -326.311499165 -326.311499165 Force two-norm initial, final = 0.447465 1.52468e-09 Force max component initial, final = 0.35746 1.00062e-09 Final line search alpha, max atom move = 1 1.00062e-09 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52881 | 0.52881 | 0.52881 | 0.0 | 83.34 Neigh | 0.026468 | 0.026468 | 0.026468 | 0.0 | 4.17 Comm | 0.021085 | 0.021085 | 0.021085 | 0.0 | 3.32 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.13 Other | | 0.05718 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 432708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432708 -326.37651 -326.37651 -61.06977 284.94536 -43.444647 -424.71002 -326.37651 0 432800 -326.37778 -326.37778 2.558993 1.2089489 11.369619 -4.901589 -326.37778 0 432900 -326.37778 -326.37778 0.16041791 -1.9937283 0.13277366 2.3422083 -326.37778 0 433000 -326.37778 -326.37778 0.081825438 0.11556173 0.094266491 0.035648096 -326.37778 0 433100 -326.37778 -326.37778 0.010719062 0.022355368 -0.0067620648 0.016563881 -326.37778 0 433200 -326.37778 -326.37778 0.0019173587 0.003106751 0.0006982363 0.0019470888 -326.37778 0 433300 -326.37778 -326.37778 0.00078649275 0.0012055767 0.00059473834 0.00055916321 -326.37778 0 433320 -326.37778 -326.37778 -9.8332782e-06 -1.5685862e-05 -2.0160077e-05 6.3461038e-06 -326.37778 0 Loop time of 0.876142 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 = -326.376507982 -326.377782679 -326.377782679 Force two-norm initial, final = 0.660253 1.41035e-07 Force max component initial, final = 0.530134 3.26589e-08 Final line search alpha, max atom move = 1 3.26589e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73163 | 0.73163 | 0.73163 | 0.0 | 83.51 Neigh | 0.03484 | 0.03484 | 0.03484 | 0.0 | 3.98 Comm | 0.029045 | 0.029045 | 0.029045 | 0.0 | 3.32 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.0011764 | 0.0011764 | 0.0011764 | 0.0 | 0.13 Other | | 0.07926 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 433320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433320 -326.46014 -326.46014 -124.37094 297.1485 -73.248191 -597.01314 -326.46014 0 433400 -326.46236 -326.46236 25.502928 35.457193 13.422049 27.629541 -326.46236 0 433500 -326.46241 -326.46241 1.0185656 0.84755248 1.1364688 1.0716755 -326.46241 0 433600 -326.46241 -326.46241 -0.34481239 0.84321002 -1.210535 -0.66711222 -326.46241 0 433700 -326.46241 -326.46241 -0.26490349 0.10494835 -0.52725502 -0.37240378 -326.46241 0 433753 -326.46241 -326.46241 -0.0033275645 -0.0029896877 -0.0039252292 -0.0030677765 -326.46241 0 Loop time of 0.673467 on 1 procs for 433 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 = -326.46014356 -326.462407443 -326.462407443 Force two-norm initial, final = 0.862487 1.14975e-05 Force max component initial, final = 0.745138 4.89868e-06 Final line search alpha, max atom move = 1 4.89868e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51905 | 0.51905 | 0.51905 | 0.0 | 77.07 Neigh | 0.072507 | 0.072507 | 0.072507 | 0.0 | 10.77 Comm | 0.024635 | 0.024635 | 0.024635 | 0.0 | 3.66 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.12 Other | | 0.05635 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433753 -326.55754 -326.55754 -161.62792 312.56825 -101.7105 -695.74153 -326.55754 0 433800 -326.56052 -326.56052 -62.30988 -30.225924 -84.67311 -72.030605 -326.56052 0 433900 -326.56067 -326.56067 0.75553684 0.96320901 0.35656087 0.94684063 -326.56067 0 434000 -326.56067 -326.56067 -0.20478564 0.014475594 -1.3974528 0.76862029 -326.56067 0 434100 -326.56067 -326.56067 -0.033886939 -0.0017563559 0.11233636 -0.21224082 -326.56067 0 434200 -326.56067 -326.56067 0.096840838 0.15637323 0.076065736 0.058083544 -326.56067 0 434300 -326.56067 -326.56067 0.20241344 0.41476407 -0.068636414 0.26111267 -326.56067 0 434400 -326.56067 -326.56067 0.067130535 0.06870013 -0.056922399 0.18961387 -326.56067 0 434500 -326.56067 -326.56067 -0.010385459 -0.012066995 -0.010095602 -0.0089937814 -326.56067 0 434600 -326.56067 -326.56067 -0.00012090771 -0.00012299034 -9.3264691e-05 -0.00014646809 -326.56067 0 434700 -326.56067 -326.56067 -5.6955349e-07 -1.6768058e-06 6.2233701e-07 -6.5419165e-07 -326.56067 0 434800 -326.56067 -326.56067 -4.1080731e-09 -7.6498464e-08 -1.5983083e-08 8.0157327e-08 -326.56067 0 434829 -326.56067 -326.56067 2.0097695e-08 5.2435304e-08 3.1207877e-08 -2.3350098e-08 -326.56067 0 Loop time of 1.52666 on 1 procs for 1076 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.557538682 -326.560673879 -326.560673879 Force two-norm initial, final = 0.99044 8.29197e-11 Force max component initial, final = 0.868219 6.54078e-11 Final line search alpha, max atom move = 1 6.54078e-11 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2839 | 1.2839 | 1.2839 | 0.0 | 84.10 Neigh | 0.051124 | 0.051124 | 0.051124 | 0.0 | 3.35 Comm | 0.050168 | 0.050168 | 0.050168 | 0.0 | 3.29 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.02 Modify | 0.0020425 | 0.0020425 | 0.0020425 | 0.0 | 0.13 Other | | 0.1391 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434829 -326.66369 -326.66369 -173.03929 343.63943 -112.03331 -750.724 -326.66369 0 434900 -326.66736 -326.66736 37.613831 0.33675657 41.258961 71.245775 -326.66736 0 435000 -326.66744 -326.66744 -3.0290662 -1.2059297 -6.7062508 -1.175018 -326.66744 0 435100 -326.66744 -326.66744 0.1554159 0.03978293 -0.17341725 0.59988201 -326.66744 0 435200 -326.66744 -326.66744 -0.00086942536 -0.0057297192 -0.0039125173 0.0070339605 -326.66744 0 435300 -326.66744 -326.66744 2.9202311e-05 -0.00014978164 2.884263e-06 0.00023450431 -326.66744 0 435400 -326.66744 -326.66744 4.3224759e-08 7.9693068e-08 -5.8336551e-09 5.5814865e-08 -326.66744 0 435478 -326.66744 -326.66744 -4.0068723e-09 -1.0801189e-09 2.8424753e-10 -1.1224746e-08 -326.66744 0 Loop time of 0.949183 on 1 procs for 649 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.66369467 -326.667436698 -326.667436698 Force two-norm initial, final = 1.07261 3.64047e-11 Force max component initial, final = 0.936638 1.40062e-11 Final line search alpha, max atom move = 1 1.40062e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77582 | 0.77582 | 0.77582 | 0.0 | 81.74 Neigh | 0.055422 | 0.055422 | 0.055422 | 0.0 | 5.84 Comm | 0.032343 | 0.032343 | 0.032343 | 0.0 | 3.41 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.0012531 | 0.0012531 | 0.0012531 | 0.0 | 0.13 Other | | 0.08418 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435478 -326.77264 -326.77264 -140.98071 405.26023 -116.11972 -712.08265 -326.77264 0 435500 -326.77579 -326.77579 -3.3499422 42.139533 -11.716181 -40.473178 -326.77579 0 435600 -326.77632 -326.77632 15.582765 29.214782 11.994234 5.539278 -326.77632 0 435700 -326.77634 -326.77634 -0.48931415 -3.3506468 2.3087046 -0.42600029 -326.77634 0 435800 -326.77634 -326.77634 0.51005161 0.5781348 0.24242662 0.7095934 -326.77634 0 435895 -326.77634 -326.77634 -0.006802074 -0.0059931675 -0.0058790037 -0.0085340507 -326.77634 0 Loop time of 0.634442 on 1 procs for 417 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.772637804 -326.776336887 -326.776336887 Force two-norm initial, final = 1.06589 1.72173e-05 Force max component initial, final = 0.888235 1.06468e-05 Final line search alpha, max atom move = 1 1.06468e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4979 | 0.4979 | 0.4979 | 0.0 | 78.48 Neigh | 0.058394 | 0.058394 | 0.058394 | 0.0 | 9.20 Comm | 0.022875 | 0.022875 | 0.022875 | 0.0 | 3.61 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.13 Other | | 0.05435 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435895 -326.87696 -326.87696 -200.14098 300.48179 -169.21024 -731.69449 -326.87696 0 435900 -326.87937 -326.87937 -190.40177 -42.973623 -362.86072 -165.37098 -326.87937 0 436000 -326.88065 -326.88065 -0.11373525 14.478473 -20.203631 5.3839525 -326.88065 0 436100 -326.88067 -326.88067 2.2219097 3.0511681 3.3829312 0.23162985 -326.88067 0 436200 -326.88067 -326.88067 0.64404396 -1.0059117 2.7649618 0.17308178 -326.88067 0 436300 -326.88067 -326.88067 0.31283006 -0.13594502 0.17383157 0.90060363 -326.88067 0 436400 -326.88067 -326.88067 -0.01918965 -0.069994428 -0.041660025 0.054085501 -326.88067 0 436500 -326.88067 -326.88067 -0.00095729758 -0.00065538006 0.00059041004 -0.0028069227 -326.88067 0 436513 -326.88067 -326.88067 -0.00096981496 -0.0049294149 -0.00039578792 0.0024157579 -326.88067 0 Loop time of 0.930131 on 1 procs for 618 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.876956689 -326.880668845 -326.880668845 Force two-norm initial, final = 1.04195 6.97173e-06 Force max component initial, final = 0.912535 6.14475e-06 Final line search alpha, max atom move = 1 6.14475e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74238 | 0.74238 | 0.74238 | 0.0 | 79.81 Neigh | 0.072898 | 0.072898 | 0.072898 | 0.0 | 7.84 Comm | 0.032638 | 0.032638 | 0.032638 | 0.0 | 3.51 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.03 Modify | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.13 Other | | 0.08078 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436513 -326.96848 -326.96848 -178.56659 241.59818 -111.36856 -665.9294 -326.96848 0 436600 -326.97133 -326.97133 0.47323003 -5.8412161 -0.80860897 8.0695152 -326.97133 0 436700 -326.97138 -326.97138 -2.6337847 -9.72503 8.8153811 -6.9917052 -326.97138 0 436800 -326.97138 -326.97138 0.15126513 2.7126419 1.4004837 -3.6593302 -326.97138 0 436900 -326.97138 -326.97138 0.27503474 0.7606699 -0.17269834 0.23713267 -326.97138 0 437000 -326.97138 -326.97138 0.0029500968 0.039875851 -0.024583586 -0.0064419746 -326.97138 0 437100 -326.97138 -326.97138 0.00068608691 0.0089719862 -0.00179372 -0.0051200055 -326.97138 0 437111 -326.97138 -326.97138 -0.0017664839 -0.0027129258 -0.0021142598 -0.00047226612 -326.97138 0 Loop time of 0.902165 on 1 procs for 598 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 = -326.968478875 -326.97137832 -326.97137832 Force two-norm initial, final = 0.92204 4.89974e-06 Force max component initial, final = 0.830323 3.38122e-06 Final line search alpha, max atom move = 1 3.38122e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71827 | 0.71827 | 0.71827 | 0.0 | 79.62 Neigh | 0.072159 | 0.072159 | 0.072159 | 0.0 | 8.00 Comm | 0.031765 | 0.031765 | 0.031765 | 0.0 | 3.52 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.13 Other | | 0.07862 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 105 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437111 -327.03541 -327.03541 -138.76292 134.32645 -93.011628 -457.6036 -327.03541 0 437200 -327.03685 -327.03685 11.159509 48.441159 -11.389207 -3.5734264 -327.03685 0 437300 -327.03688 -327.03688 -2.6869166 -7.5694911 2.2195011 -2.7107597 -327.03688 0 437400 -327.03688 -327.03688 -0.8705527 0.72036412 -1.8543958 -1.4776264 -327.03688 0 437500 -327.03688 -327.03688 -0.0011326345 0.0010448128 -0.001921549 -0.0025211672 -327.03688 0 437600 -327.03688 -327.03688 -0.00081498581 0.001376616 0.00057405256 -0.0043956259 -327.03688 0 437700 -327.03688 -327.03688 -8.3934099e-06 -8.0153918e-06 1.1907394e-05 -2.9072232e-05 -327.03688 0 437800 -327.03688 -327.03688 1.9476026e-07 2.5445224e-07 1.2251283e-07 2.073157e-07 -327.03688 0 437900 -327.03688 -327.03688 6.220583e-09 -4.2590714e-08 5.2901973e-08 8.3504893e-09 -327.03688 0 437941 -327.03688 -327.03688 -7.2965533e-10 -1.0947341e-08 -6.7727418e-09 1.5531117e-08 -327.03688 0 Loop time of 1.20132 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.035405169 -327.036882226 -327.036882226 Force two-norm initial, final = 0.627862 2.52348e-11 Force max component initial, final = 0.570455 1.93625e-11 Final line search alpha, max atom move = 1 1.93625e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9899 | 0.9899 | 0.9899 | 0.0 | 82.40 Neigh | 0.06166 | 0.06166 | 0.06166 | 0.0 | 5.13 Comm | 0.040669 | 0.040669 | 0.040669 | 0.0 | 3.39 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.02 Modify | 0.0015893 | 0.0015893 | 0.0015893 | 0.0 | 0.13 Other | | 0.1073 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437941 -327.06771 -327.06771 -33.24692 168.38196 -60.494982 -207.62773 -327.06771 0 438000 -327.06806 -327.06806 -1.4988986 -3.8816189 -1.410694 0.79561723 -327.06806 0 438100 -327.06807 -327.06807 1.6675778 3.2234104 -0.51714014 2.2964632 -327.06807 0 438200 -327.06807 -327.06807 0.12519798 0.52798166 0.6626816 -0.81506933 -327.06807 0 438300 -327.06807 -327.06807 -1.3150629 -1.4021199 -4.0219239 1.4788552 -327.06807 0 438400 -327.06807 -327.06807 0.2574149 -0.22670347 0.8650816 0.13386657 -327.06807 0 438500 -327.06807 -327.06807 0.12411865 -0.035286476 0.21695461 0.19068781 -327.06807 0 438585 -327.06807 -327.06807 0.022592162 0.0012917158 0.015222583 0.051262187 -327.06807 0 Loop time of 0.909431 on 1 procs for 644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.067711907 -327.068068805 -327.068068805 Force two-norm initial, final = 0.350852 7.44108e-05 Force max component initial, final = 0.258793 6.38988e-05 Final line search alpha, max atom move = 1 6.38988e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76716 | 0.76716 | 0.76716 | 0.0 | 84.36 Neigh | 0.027427 | 0.027427 | 0.027427 | 0.0 | 3.02 Comm | 0.029905 | 0.029905 | 0.029905 | 0.0 | 3.29 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.14 Other | | 0.08349 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 438585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438585 -327.06077 -327.06077 -5.5652536 13.333003 -38.78603 8.7572661 -327.06077 0 438600 -327.06079 -327.06079 1.582506 9.6022073 -3.5746934 -1.2799957 -327.06079 0 438700 -327.06079 -327.06079 0.1796295 -0.12053325 -0.10981681 0.76923857 -327.06079 0 438800 -327.06079 -327.06079 -0.091946036 0.10581864 -0.23933172 -0.14232503 -327.06079 0 438900 -327.06079 -327.06079 0.001729093 -0.048020782 0.081361368 -0.028153307 -327.06079 0 439000 -327.06079 -327.06079 0.00036946735 0.00043087549 0.00036392111 0.00031360544 -327.06079 0 439100 -327.06079 -327.06079 -6.1320929e-07 -2.9301438e-06 1.7139677e-06 -6.2345175e-07 -327.06079 0 439128 -327.06079 -327.06079 -1.069718e-09 -4.5212811e-08 5.040244e-08 -8.398783e-09 -327.06079 0 Loop time of 0.752409 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.060766545 -327.060791983 -327.060791983 Force two-norm initial, final = 0.0592231 1.03321e-10 Force max component initial, final = 0.0483421 6.28216e-11 Final line search alpha, max atom move = 1 6.28216e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64773 | 0.64773 | 0.64773 | 0.0 | 86.09 Neigh | 0.0096471 | 0.0096471 | 0.0096471 | 0.0 | 1.28 Comm | 0.02397 | 0.02397 | 0.02397 | 0.0 | 3.19 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.14 Other | | 0.06987 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 439128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439128 -327.01426 -327.01426 23.881559 -178.78774 -14.525154 264.95757 -327.01426 0 439200 -327.01487 -327.01487 0.34688426 0.82384084 -2.6092093 2.8260212 -327.01487 0 439300 -327.01489 -327.01489 5.4054689 7.7111927 -0.69662454 9.2018387 -327.01489 0 439400 -327.01489 -327.01489 -0.16887744 0.12657287 -0.4182665 -0.2149387 -327.01489 0 439500 -327.01489 -327.01489 -0.26009682 -0.20823875 -0.28860948 -0.28344222 -327.01489 0 439600 -327.01489 -327.01489 -0.0050212572 0.01198704 -0.0014779313 -0.02557288 -327.01489 0 439622 -327.01489 -327.01489 -0.0020768241 -0.002546294 -0.0052568199 0.0015726417 -327.01489 0 Loop time of 0.724749 on 1 procs for 494 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 = -327.014257489 -327.014894126 -327.014894126 Force two-norm initial, final = 0.414831 7.55557e-06 Force max component initial, final = 0.330236 6.55196e-06 Final line search alpha, max atom move = 1 6.55196e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59356 | 0.59356 | 0.59356 | 0.0 | 81.90 Neigh | 0.041574 | 0.041574 | 0.041574 | 0.0 | 5.74 Comm | 0.024723 | 0.024723 | 0.024723 | 0.0 | 3.41 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.13 Other | | 0.0638 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 439622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439622 -326.93447 -326.93447 112.36217 -200.30681 -16.342607 553.73594 -326.93447 0 439700 -326.93654 -326.93654 -13.986474 -32.81145 -12.211139 3.0631685 -326.93654 0 439800 -326.93656 -326.93656 -3.0208183 -3.9261225 -2.1071069 -3.0292255 -326.93656 0 439900 -326.93657 -326.93657 0.17524149 0.15838376 0.27116249 0.096178218 -326.93657 0 440000 -326.93657 -326.93657 -0.013943376 -0.20012063 0.16403209 -0.0057415898 -326.93657 0 440100 -326.93657 -326.93657 0.005065554 0.0016876283 0.0054069717 0.0081020619 -326.93657 0 440200 -326.93657 -326.93657 -0.00066952629 -0.0018275632 -0.0057326814 0.0055516657 -326.93657 0 440293 -326.93657 -326.93657 0.00014036178 0.00026069533 0.00070363916 -0.00054324915 -326.93657 0 Loop time of 0.978945 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 = -326.934465692 -326.936565911 -326.936565911 Force two-norm initial, final = 0.761856 1.21787e-06 Force max component initial, final = 0.690182 8.77095e-07 Final line search alpha, max atom move = 1 8.77095e-07 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80107 | 0.80107 | 0.80107 | 0.0 | 81.83 Neigh | 0.05674 | 0.05674 | 0.05674 | 0.0 | 5.80 Comm | 0.033166 | 0.033166 | 0.033166 | 0.0 | 3.39 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.0012834 | 0.0012834 | 0.0012834 | 0.0 | 0.13 Other | | 0.08651 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440293 -326.83059 -326.83059 171.49676 -229.08634 -3.7482498 747.32487 -326.83059 0 440300 -326.83324 -326.83324 -222.58881 -88.201337 26.797725 -606.36281 -326.83324 0 440400 -326.83417 -326.83417 0.17079507 -13.70621 17.390356 -3.1717609 -326.83417 0 440500 -326.83421 -326.83421 2.6345248 2.928211 5.9591495 -0.98378626 -326.83421 0 440600 -326.83421 -326.83421 0.39265572 1.096629 1.6381753 -1.5568372 -326.83421 0 440700 -326.83421 -326.83421 -0.24126579 -1.200726 -2.3131628 2.7900914 -326.83421 0 440800 -326.83421 -326.83421 -0.010401005 -0.017537584 -0.085397168 0.071731739 -326.83421 0 440900 -326.83421 -326.83421 0.0084590392 0.012882616 0.011153643 0.0013408585 -326.83421 0 441000 -326.83421 -326.83421 -0.00074918588 -0.0007502408 -0.00075280908 -0.00074450776 -326.83421 0 441100 -326.83421 -326.83421 6.0808888e-07 5.544629e-07 -1.6941678e-06 2.9639715e-06 -326.83421 0 441163 -326.83421 -326.83421 1.82714e-09 4.7835548e-10 5.5154589e-09 -5.1239447e-10 -326.83421 0 Loop time of 1.32628 on 1 procs for 870 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 = -326.830594479 -326.834211097 -326.834211097 Force two-norm initial, final = 1.01121 3.55452e-11 Force max component initial, final = 0.931603 7.71223e-12 Final line search alpha, max atom move = 1 7.71223e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.042 | 1.042 | 1.042 | 0.0 | 78.57 Neigh | 0.12185 | 0.12185 | 0.12185 | 0.0 | 9.19 Comm | 0.04741 | 0.04741 | 0.04741 | 0.0 | 3.57 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.02 Modify | 0.0016878 | 0.0016878 | 0.0016878 | 0.0 | 0.13 Other | | 0.113 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 176 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441163 -326.71271 -326.71271 181.72615 -339.79047 25.924007 859.04491 -326.71271 0 441200 -326.71715 -326.71715 4.3196955 26.123694 24.633529 -37.798136 -326.71715 0 441300 -326.71747 -326.71747 0.5779741 -10.358694 6.952835 5.1397813 -326.71747 0 441400 -326.71749 -326.71749 0.87406287 0.55911715 0.13799695 1.9250745 -326.71749 0 441500 -326.71749 -326.71749 0.26351554 -0.18628214 -0.18033793 1.1571667 -326.71749 0 441600 -326.71749 -326.71749 0.093065547 -0.51514513 0.37165722 0.42268455 -326.71749 0 441700 -326.71749 -326.71749 0.002476986 -0.0079602742 -0.0064773896 0.021868622 -326.71749 0 441800 -326.71749 -326.71749 -0.0027380517 0.009832175 -0.017020501 -0.0010258287 -326.71749 0 441900 -326.71749 -326.71749 -9.2397854e-06 -0.00024698077 0.00020058517 1.8676241e-05 -326.71749 0 442000 -326.71749 -326.71749 -3.8558981e-09 1.7836849e-08 -1.339678e-08 -1.6007763e-08 -326.71749 0 442100 -326.71749 -326.71749 2.6345594e-09 1.3963375e-08 -3.0647594e-09 -2.9949377e-09 -326.71749 0 442107 -326.71749 -326.71749 -1.2635834e-09 -1.6438189e-09 -2.0023249e-09 -1.446063e-10 -326.71749 0 Loop time of 1.37258 on 1 procs for 944 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.712712132 -326.717488408 -326.717488408 Force two-norm initial, final = 1.19264 5.15154e-12 Force max component initial, final = 1.07111 2.49701e-12 Final line search alpha, max atom move = 1 2.49701e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1275 | 1.1275 | 1.1275 | 0.0 | 82.14 Neigh | 0.073948 | 0.073948 | 0.073948 | 0.0 | 5.39 Comm | 0.046536 | 0.046536 | 0.046536 | 0.0 | 3.39 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.02 Modify | 0.0018065 | 0.0018065 | 0.0018065 | 0.0 | 0.13 Other | | 0.1225 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442107 -326.6538 -326.6538 106.59201 4.6133316 -139.76664 454.92935 -326.6538 0 442200 -326.65508 -326.65508 -0.49727788 -0.23545686 0.22969824 -1.486075 -326.65508 0 442300 -326.65509 -326.65509 -1.4558343 -1.9556646 -0.92247222 -1.4893662 -326.65509 0 442400 -326.65509 -326.65509 0.085546534 0.24612567 0.2278931 -0.21737916 -326.65509 0 442500 -326.65509 -326.65509 0.0080825964 -0.0090756342 0.017241956 0.016081468 -326.65509 0 442600 -326.65509 -326.65509 0.00025300824 0.00050261113 0.00034476835 -8.8354762e-05 -326.65509 0 442700 -326.65509 -326.65509 4.2154023e-07 5.3040973e-06 -8.0566653e-06 4.0171887e-06 -326.65509 0 442800 -326.65509 -326.65509 -2.326938e-09 -2.1932442e-08 2.2568768e-08 -7.6171401e-09 -326.65509 0 442900 -326.65509 -326.65509 -1.5645999e-07 -2.8750435e-07 -2.0412673e-07 2.2251121e-08 -326.65509 0 442913 -326.65509 -326.65509 2.8264707e-09 -2.1301155e-10 -6.6205072e-09 1.5312931e-08 -326.65509 0 Loop time of 1.14419 on 1 procs for 806 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 = -326.653796344 -326.655085171 -326.655085171 Force two-norm initial, final = 0.615054 2.54135e-11 Force max component initial, final = 0.567372 1.90964e-11 Final line search alpha, max atom move = 1 1.90964e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9672 | 0.9672 | 0.9672 | 0.0 | 84.53 Neigh | 0.032006 | 0.032006 | 0.032006 | 0.0 | 2.80 Comm | 0.03773 | 0.03773 | 0.03773 | 0.0 | 3.30 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.0015664 | 0.0015664 | 0.0015664 | 0.0 | 0.14 Other | | 0.1054 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 46 Dangerous builds = 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 : 442913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442913 -326.52124 -326.52124 256.01378 -325.90902 75.56303 1018.3873 -326.52124 0 443000 -326.52711 -326.52711 7.3389239 -12.049498 25.335065 8.7312046 -326.52711 0 443100 -326.52723 -326.52723 5.9433412 7.0560071 -1.2931245 12.067141 -326.52723 0 443200 -326.52724 -326.52724 0.11113689 -0.17969039 0.61034873 -0.097247673 -326.52724 0 443300 -326.52724 -326.52724 -1.7061902 0.21416439 -2.1173832 -3.2153519 -326.52724 0 443400 -326.52724 -326.52724 0.063489112 0.042942485 0.16509308 -0.017568231 -326.52724 0 443500 -326.52724 -326.52724 0.005878432 0.0050589916 0.0067003218 0.0058759828 -326.52724 0 443600 -326.52724 -326.52724 -3.4798561e-05 -3.5763865e-05 -0.00015645149 8.7819675e-05 -326.52724 0 443688 -326.52724 -326.52724 -1.1775543e-07 -7.9965584e-08 -1.2841077e-07 -1.4488993e-07 -326.52724 0 Loop time of 1.15449 on 1 procs for 775 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.52123857 -326.52723616 -326.52723616 Force two-norm initial, final = 1.38153 6.0513e-10 Force max component initial, final = 1.27025 1.80701e-10 Final line search alpha, max atom move = 1 1.80701e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92732 | 0.92732 | 0.92732 | 0.0 | 80.32 Neigh | 0.084744 | 0.084744 | 0.084744 | 0.0 | 7.34 Comm | 0.040267 | 0.040267 | 0.040267 | 0.0 | 3.49 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0014694 | 0.0014694 | 0.0014694 | 0.0 | 0.13 Other | | 0.1005 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 122 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443688 -326.39943 -326.39943 214.74513 -342.55712 51.705122 935.08739 -326.39943 0 443700 -326.40378 -326.40378 -65.577775 -64.50699 -35.17328 -97.053055 -326.40378 0 443800 -326.40461 -326.40461 6.258008 -2.7144389 12.589317 8.899146 -326.40461 0 443900 -326.40461 -326.40461 -0.022325194 -0.23549162 -0.31354551 0.48206155 -326.40461 0 444000 -326.40461 -326.40461 0.30747876 0.36113448 0.5065233 0.05477851 -326.40461 0 444100 -326.40461 -326.40461 -0.0042789592 -0.0040691059 -0.0043431198 -0.0044246519 -326.40461 0 444200 -326.40461 -326.40461 -1.4800305e-05 6.6112708e-05 -0.00014956671 3.9053084e-05 -326.40461 0 444300 -326.40461 -326.40461 1.5738685e-07 6.3977567e-08 2.6509018e-07 1.4309281e-07 -326.40461 0 444400 -326.40461 -326.40461 6.6914567e-10 5.3901142e-09 2.4929807e-09 -5.8756579e-09 -326.40461 0 444500 -326.40461 -326.40461 -7.1621748e-10 -3.3741304e-09 1.4866301e-09 -2.6115216e-10 -326.40461 0 444508 -326.40461 -326.40461 2.7808963e-09 6.9168622e-09 3.8519016e-09 -2.4260748e-09 -326.40461 0 Loop time of 1.18758 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 = -326.399432522 -326.404613321 -326.404613321 Force two-norm initial, final = 1.28671 1.06472e-11 Force max component initial, final = 1.1667 8.63419e-12 Final line search alpha, max atom move = 1 8.63419e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98307 | 0.98307 | 0.98307 | 0.0 | 82.78 Neigh | 0.055981 | 0.055981 | 0.055981 | 0.0 | 4.71 Comm | 0.039959 | 0.039959 | 0.039959 | 0.0 | 3.36 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.0016286 | 0.0016286 | 0.0016286 | 0.0 | 0.14 Other | | 0.1067 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444508 -326.28874 -326.28874 197.11705 -315.47651 51.947889 854.87977 -326.28874 0 444600 -326.29297 -326.29297 3.0619171 19.989612 5.1885803 -15.992441 -326.29297 0 444700 -326.293 -326.293 -0.49036267 3.6914007 -3.5631518 -1.5993369 -326.293 0 444800 -326.293 -326.293 1.1827434 1.59258 0.94880119 1.0068491 -326.293 0 444900 -326.293 -326.293 -0.006471887 -0.044409903 0.00055078678 0.024443456 -326.293 0 445000 -326.293 -326.293 -0.0017168775 -0.0011839192 0.0035340144 -0.0075007278 -326.293 0 445100 -326.293 -326.293 -0.0015905107 -0.01646979 0.00083014574 0.010868112 -326.293 0 445200 -326.293 -326.293 -0.0029946108 -0.0042050935 0.001656664 -0.006435403 -326.293 0 445204 -326.293 -326.293 -0.001151554 -0.00069730923 -0.0031277009 0.00037034822 -326.293 0 Loop time of 1.0169 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.288744828 -326.293002189 -326.293002189 Force two-norm initial, final = 1.17716 4.23101e-06 Force max component initial, final = 1.0669 3.90405e-06 Final line search alpha, max atom move = 1 3.90405e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83437 | 0.83437 | 0.83437 | 0.0 | 82.05 Neigh | 0.056231 | 0.056231 | 0.056231 | 0.0 | 5.53 Comm | 0.034404 | 0.034404 | 0.034404 | 0.0 | 3.38 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.0013514 | 0.0013514 | 0.0013514 | 0.0 | 0.13 Other | | 0.09033 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445204 -326.19434 -326.19434 135.62829 -336.70764 20.786874 722.80563 -326.19434 0 445300 -326.19735 -326.19735 -4.8459216 -3.4616502 -5.8197588 -5.256356 -326.19735 0 445400 -326.19736 -326.19736 1.4488754 1.215015 2.1521638 0.97944751 -326.19736 0 445500 -326.19736 -326.19736 -0.22453745 -0.086422263 -0.51399038 -0.073199712 -326.19736 0 445600 -326.19736 -326.19736 -0.014843689 -0.012676343 -0.013232693 -0.018622031 -326.19736 0 445700 -326.19736 -326.19736 -0.00057198687 -0.0017752828 0.00063733159 -0.00057800937 -326.19736 0 445740 -326.19736 -326.19736 -1.0853455e-05 0.00018720377 1.6245291e-05 -0.00023600943 -326.19736 0 Loop time of 0.797262 on 1 procs for 536 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 = -326.194344127 -326.197363576 -326.197363576 Force two-norm initial, final = 1.02639 4.18628e-07 Force max component initial, final = 0.902293 2.94582e-07 Final line search alpha, max atom move = 1 2.94582e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6463 | 0.6463 | 0.6463 | 0.0 | 81.07 Neigh | 0.052421 | 0.052421 | 0.052421 | 0.0 | 6.58 Comm | 0.0276 | 0.0276 | 0.0276 | 0.0 | 3.46 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.13 Other | | 0.06974 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445740 -326.11911 -326.11911 135.44202 -223.22422 37.579654 591.97061 -326.11911 0 445800 -326.12106 -326.12106 -7.8696084 28.623316 0.28693894 -52.51908 -326.12106 0 445900 -326.12111 -326.12111 -3.457259 -6.9471262 -2.7676895 -0.65696124 -326.12111 0 446000 -326.12111 -326.12111 -0.18463099 -0.63772477 -0.37726628 0.46109808 -326.12111 0 446100 -326.12111 -326.12111 -0.0033508716 -0.0054949805 -0.0018586061 -0.0026990282 -326.12111 0 446110 -326.12111 -326.12111 -0.033643124 -0.043031527 -0.025804583 -0.032093262 -326.12111 0 Loop time of 0.551574 on 1 procs for 370 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 = -326.119108526 -326.121111558 -326.121111558 Force two-norm initial, final = 0.816771 7.45742e-05 Force max component initial, final = 0.739103 5.37425e-05 Final line search alpha, max atom move = 1 5.37425e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44535 | 0.44535 | 0.44535 | 0.0 | 80.74 Neigh | 0.037943 | 0.037943 | 0.037943 | 0.0 | 6.88 Comm | 0.019183 | 0.019183 | 0.019183 | 0.0 | 3.48 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.13 Other | | 0.04827 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 54 Dangerous builds = 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 : 446110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446110 -326.0644 -326.0644 99.136683 -161.02718 28.27308 430.16414 -326.0644 0 446200 -326.06544 -326.06544 -3.5956061 38.616433 -10.994813 -38.408438 -326.06544 0 446300 -326.06545 -326.06545 0.66410631 0.90833189 0.30111165 0.78287539 -326.06545 0 446400 -326.06545 -326.06545 0.23928786 0.83736673 -0.67153994 0.55203678 -326.06545 0 446500 -326.06545 -326.06545 -0.126272 -0.5612665 0.0011768408 0.18127365 -326.06545 0 446600 -326.06545 -326.06545 0.0029597639 -0.078275616 0.013933765 0.073221142 -326.06545 0 446700 -326.06545 -326.06545 -0.021374205 -0.038652064 -0.022791836 -0.0026787152 -326.06545 0 446800 -326.06545 -326.06545 0.0090968573 0.0095025929 0.010240412 0.0075475669 -326.06545 0 446900 -326.06545 -326.06545 1.0242531e-05 -9.1506792e-05 -0.00014648477 0.00026871915 -326.06545 0 446907 -326.06545 -326.06545 -7.2066364e-05 -8.6716603e-05 -6.200217e-05 -6.748032e-05 -326.06545 0 Loop time of 1.15975 on 1 procs for 797 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.064396361 -326.065453396 -326.065453396 Force two-norm initial, final = 0.59297 1.70317e-07 Force max component initial, final = 0.537175 1.08312e-07 Final line search alpha, max atom move = 1 1.08312e-07 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95852 | 0.95852 | 0.95852 | 0.0 | 82.65 Neigh | 0.057201 | 0.057201 | 0.057201 | 0.0 | 4.93 Comm | 0.03885 | 0.03885 | 0.03885 | 0.0 | 3.35 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.001569 | 0.001569 | 0.001569 | 0.0 | 0.14 Other | | 0.1034 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446907 -326.03133 -326.03133 26.555654 -118.15815 -8.1165547 205.94167 -326.03133 0 447000 -326.03166 -326.03166 -7.2584651 -19.572146 -2.4814568 0.27820774 -326.03166 0 447100 -326.03166 -326.03166 -0.66707918 -0.99779914 -0.65242293 -0.35101546 -326.03166 0 447200 -326.03167 -326.03167 0.075569963 0.14771361 0.11711128 -0.038114992 -326.03167 0 447300 -326.03167 -326.03167 -0.16213335 0.052310398 -0.20799528 -0.33071516 -326.03167 0 447400 -326.03167 -326.03167 0.0035017237 0.0021679147 -0.024490791 0.032828047 -326.03167 0 447500 -326.03167 -326.03167 0.00039155175 -0.00052006169 0.00090224065 0.0007924763 -326.03167 0 447600 -326.03167 -326.03167 5.5710091e-05 5.1637755e-05 0.00013843252 -2.2940001e-05 -326.03167 0 447662 -326.03167 -326.03167 2.2401025e-07 2.9882777e-07 4.9901646e-08 3.2330133e-07 -326.03167 0 Loop time of 1.06934 on 1 procs for 755 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 = -326.031332033 -326.031665185 -326.031665185 Force two-norm initial, final = 0.308481 8.6417e-10 Force max component initial, final = 0.257207 4.03765e-10 Final line search alpha, max atom move = 1 4.03765e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91438 | 0.91438 | 0.91438 | 0.0 | 85.51 Neigh | 0.021068 | 0.021068 | 0.021068 | 0.0 | 1.97 Comm | 0.034056 | 0.034056 | 0.034056 | 0.0 | 3.18 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.0014305 | 0.0014305 | 0.0014305 | 0.0 | 0.13 Other | | 0.09819 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447662 -326.0211 -326.0211 19.15052 -25.682513 4.9615128 78.172559 -326.0211 0 447700 -326.02114 -326.02114 -0.33661207 -0.46694826 -8.9644009 8.421513 -326.02114 0 447800 -326.02114 -326.02114 1.254411 0.47070187 1.9923443 1.3001869 -326.02114 0 447900 -326.02115 -326.02115 0.73654197 1.320711 0.22769738 0.66121756 -326.02115 0 448000 -326.02115 -326.02115 -0.08647402 0.20568234 -0.052156826 -0.41294758 -326.02115 0 448100 -326.02115 -326.02115 -0.00019632124 0.0027888528 0.004439994 -0.0078178105 -326.02115 0 448140 -326.02115 -326.02115 0.0075549851 0.0087553758 0.0093001048 0.0046094748 -326.02115 0 Loop time of 0.675272 on 1 procs for 478 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 = -326.021097184 -326.021145907 -326.021145907 Force two-norm initial, final = 0.107458 1.69955e-05 Force max component initial, final = 0.0976364 1.16159e-05 Final line search alpha, max atom move = 1 1.16159e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5737 | 0.5737 | 0.5737 | 0.0 | 84.96 Neigh | 0.016842 | 0.016842 | 0.016842 | 0.0 | 2.49 Comm | 0.021835 | 0.021835 | 0.021835 | 0.0 | 3.23 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.14 Other | | 0.06185 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 24 Dangerous builds = 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 : 448140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448140 -326.03408 -326.03408 -56.02148 19.098571 -33.623795 -153.53922 -326.03408 0 448200 -326.03418 -326.03418 4.1278696 -4.6870991 0.24274665 16.827961 -326.03418 0 448300 -326.03418 -326.03418 -1.0809266 -3.1714381 -0.75094992 0.67960828 -326.03418 0 448400 -326.03418 -326.03418 -1.0116404 -1.3080136 -1.4223925 -0.3045152 -326.03418 0 448500 -326.03418 -326.03418 0.12273698 0.43697062 0.20831065 -0.27707033 -326.03418 0 448600 -326.03418 -326.03418 0.030357188 -0.032757014 0.13628442 -0.012455844 -326.03418 0 448700 -326.03418 -326.03418 0.00058147831 0.0041277956 0.00031066812 -0.0026940288 -326.03418 0 448800 -326.03418 -326.03418 6.7707097e-05 1.5031434e-05 0.00010635444 8.1735418e-05 -326.03418 0 448900 -326.03418 -326.03418 -6.9478764e-08 -1.8222394e-06 1.8598373e-06 -2.4603422e-07 -326.03418 0 448959 -326.03418 -326.03418 1.022273e-09 3.3818358e-09 2.8894651e-09 -3.2044819e-09 -326.03418 0 Loop time of 1.16999 on 1 procs for 819 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 = -326.034075781 -326.034181705 -326.034181705 Force two-norm initial, final = 0.20212 7.68278e-12 Force max component initial, final = 0.191773 4.22364e-12 Final line search alpha, max atom move = 1 4.22364e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98261 | 0.98261 | 0.98261 | 0.0 | 83.98 Neigh | 0.040708 | 0.040708 | 0.040708 | 0.0 | 3.48 Comm | 0.038498 | 0.038498 | 0.038498 | 0.0 | 3.29 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.0016124 | 0.0016124 | 0.0016124 | 0.0 | 0.14 Other | | 0.1063 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 58 Dangerous builds = 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 : 448959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448959 -326.06959 -326.06959 -27.619653 150.17816 -10.069118 -222.968 -326.06959 0 449000 -326.06995 -326.06995 -12.49225 -7.5409521 -13.263021 -16.672778 -326.06995 0 449100 -326.06996 -326.06996 -0.45755425 0.34408084 -0.80194544 -0.91479816 -326.06996 0 449200 -326.06996 -326.06996 0.83064364 1.1846871 0.71447874 0.59276508 -326.06996 0 449300 -326.06996 -326.06996 -0.2148865 -0.10449445 -0.57053863 0.030373599 -326.06996 0 449400 -326.06996 -326.06996 -0.00035440513 0.0012318978 0.0021337319 -0.0044288451 -326.06996 0 449500 -326.06996 -326.06996 1.3126049e-06 -8.0614751e-06 1.0268298e-05 1.7309919e-06 -326.06996 0 449512 -326.06996 -326.06996 -4.5356453e-06 -4.7934058e-06 -4.5667038e-06 -4.2468263e-06 -326.06996 0 Loop time of 0.787947 on 1 procs for 553 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 = -326.069587159 -326.069955547 -326.069955547 Force two-norm initial, final = 0.347799 1.30855e-08 Force max component initial, final = 0.278472 5.9859e-09 Final line search alpha, max atom move = 1 5.9859e-09 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6642 | 0.6642 | 0.6642 | 0.0 | 84.30 Neigh | 0.025125 | 0.025125 | 0.025125 | 0.0 | 3.19 Comm | 0.02569 | 0.02569 | 0.02569 | 0.0 | 3.26 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.03 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.14 Other | | 0.07165 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 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 : 449512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449512 -326.12721 -326.12721 -65.881373 210.85836 -20.439299 -388.06318 -326.12721 0 449600 -326.12828 -326.12828 1.3649796 5.4758642 0.79055583 -2.1714813 -326.12828 0 449700 -326.12829 -326.12829 0.1997096 0.014174424 0.41609157 0.16886282 -326.12829 0 449800 -326.12829 -326.12829 0.12392593 0.13130751 0.030343206 0.21012706 -326.12829 0 449900 -326.12829 -326.12829 0.057785898 0.087556133 0.061641586 0.024159976 -326.12829 0 450000 -326.12829 -326.12829 3.9086389e-07 -1.6841063e-05 1.2635917e-05 5.3777373e-06 -326.12829 0 450100 -326.12829 -326.12829 1.5413979e-06 1.3299224e-06 2.4776239e-06 8.1664748e-07 -326.12829 0 450186 -326.12829 -326.12829 -4.1036462e-09 7.6068678e-10 2.9699298e-10 -1.3368618e-08 -326.12829 0 Loop time of 0.976119 on 1 procs for 674 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.127207659 -326.128287153 -326.128287153 Force two-norm initial, final = 0.57112 3.0978e-11 Force max component initial, final = 0.484642 1.66964e-11 Final line search alpha, max atom move = 1 1.66964e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8114 | 0.8114 | 0.8114 | 0.0 | 83.13 Neigh | 0.042162 | 0.042162 | 0.042162 | 0.0 | 4.32 Comm | 0.03278 | 0.03278 | 0.03278 | 0.0 | 3.36 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0013199 | 0.0013199 | 0.0013199 | 0.0 | 0.14 Other | | 0.08827 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 60 Dangerous builds = 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 : 450186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450186 -326.20599 -326.20599 -84.363383 296.19182 -16.684766 -532.5972 -326.20599 0 450200 -326.20757 -326.20757 39.600782 49.529678 5.6463517 63.626315 -326.20757 0 450300 -326.20789 -326.20789 3.6990676 2.5340901 6.2033928 2.3597198 -326.20789 0 450400 -326.20789 -326.20789 -1.5478635 -2.0959503 -0.89015671 -1.6574836 -326.20789 0 450500 -326.20789 -326.20789 -1.2562107 -1.4506128 -1.5881361 -0.72988322 -326.20789 0 450600 -326.20789 -326.20789 0.14675355 0.62892164 0.0044437704 -0.19310477 -326.20789 0 450700 -326.20789 -326.20789 -0.062006092 -0.064826294 -0.043804438 -0.077387545 -326.20789 0 450800 -326.20789 -326.20789 -0.022925257 0.054294469 -0.029133349 -0.09393689 -326.20789 0 450900 -326.20789 -326.20789 -0.00081235569 0.027687548 -0.04376547 0.013640855 -326.20789 0 450977 -326.20789 -326.20789 1.5092912e-05 0.00043723299 -0.00016978135 -0.00022217291 -326.20789 0 Loop time of 1.1476 on 1 procs for 791 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 = -326.205991792 -326.207892963 -326.207892963 Force two-norm initial, final = 0.785686 1.24111e-06 Force max component initial, final = 0.665056 5.45816e-07 Final line search alpha, max atom move = 1 5.45816e-07 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95103 | 0.95103 | 0.95103 | 0.0 | 82.87 Neigh | 0.053239 | 0.053239 | 0.053239 | 0.0 | 4.64 Comm | 0.038463 | 0.038463 | 0.038463 | 0.0 | 3.35 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.0015328 | 0.0015328 | 0.0015328 | 0.0 | 0.13 Other | | 0.1031 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450977 -326.30334 -326.30334 -148.31061 298.44605 -33.508086 -709.86981 -326.30334 0 451000 -326.30611 -326.30611 58.054342 246.97352 0.29633677 -73.106832 -326.30611 0 451100 -326.30646 -326.30646 1.2903524 0.70226619 1.895494 1.273297 -326.30646 0 451200 -326.30647 -326.30647 0.55746584 -2.567821 0.62158643 3.6186321 -326.30647 0 451300 -326.30647 -326.30647 0.029881509 0.077362637 -0.030837604 0.043119492 -326.30647 0 451311 -326.30647 -326.30647 -0.0097000937 -0.013606555 -0.009677949 -0.0058157774 -326.30647 0 Loop time of 0.525805 on 1 procs for 334 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 = -326.303340978 -326.306469849 -326.306469849 Force two-norm initial, final = 0.992629 2.3407e-05 Force max component initial, final = 0.886301 1.69819e-05 Final line search alpha, max atom move = 1 1.69819e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40256 | 0.40256 | 0.40256 | 0.0 | 76.56 Neigh | 0.05906 | 0.05906 | 0.05906 | 0.0 | 11.23 Comm | 0.019496 | 0.019496 | 0.019496 | 0.0 | 3.71 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.13 Other | | 0.04391 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451311 -326.4158 -326.4158 -187.56446 302.10492 -49.712585 -815.08572 -326.4158 0 451400 -326.41997 -326.41997 13.498153 -23.817708 31.886519 32.425647 -326.41997 0 451500 -326.42001 -326.42001 1.7350157 1.525961 6.8435844 -3.1644982 -326.42001 0 451600 -326.42001 -326.42001 -0.087443954 -0.038022126 -0.24008992 0.015780187 -326.42001 0 451700 -326.42001 -326.42001 0.10721989 0.17246291 0.053627133 0.095569618 -326.42001 0 451760 -326.42001 -326.42001 3.3921915e-05 -0.00019906794 -0.00017666614 0.00047749982 -326.42001 0 Loop time of 0.681918 on 1 procs for 449 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 = -326.415800961 -326.420013269 -326.420013269 Force two-norm initial, final = 1.12275 9.49206e-07 Force max component initial, final = 1.01746 5.96119e-07 Final line search alpha, max atom move = 1 5.96119e-07 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54128 | 0.54128 | 0.54128 | 0.0 | 79.38 Neigh | 0.057392 | 0.057392 | 0.057392 | 0.0 | 8.42 Comm | 0.02401 | 0.02401 | 0.02401 | 0.0 | 3.52 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.13 Other | | 0.05824 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 82 Dangerous builds = 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 : 451760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451760 -326.53935 -326.53935 -169.05717 370.45401 -46.93976 -830.68575 -326.53935 0 451800 -326.54422 -326.54422 32.858001 81.446642 -15.419008 32.54637 -326.54422 0 451900 -326.54451 -326.54451 -22.885952 -35.448302 -32.576231 -0.63332233 -326.54451 0 452000 -326.54452 -326.54452 -0.16206465 -0.86679571 1.1310021 -0.75040035 -326.54452 0 452100 -326.54452 -326.54452 0.045108959 -0.015135254 0.17854794 -0.028085808 -326.54452 0 452200 -326.54452 -326.54452 -0.55714521 -0.58155702 -0.52686058 -0.56301803 -326.54452 0 452300 -326.54452 -326.54452 0.038556739 0.035825055 0.056487056 0.023358106 -326.54452 0 452400 -326.54452 -326.54452 -0.0023209511 -0.0048799707 -0.0033391345 0.0012562518 -326.54452 0 452452 -326.54452 -326.54452 -0.00094823741 -0.0025522908 -0.0074362653 0.0071438438 -326.54452 0 Loop time of 1.05429 on 1 procs for 692 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.5393528 -326.544523858 -326.544523858 Force two-norm initial, final = 1.176 1.33585e-05 Force max component initial, final = 1.03668 9.27899e-06 Final line search alpha, max atom move = 1 9.27899e-06 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84284 | 0.84284 | 0.84284 | 0.0 | 79.94 Neigh | 0.083044 | 0.083044 | 0.083044 | 0.0 | 7.88 Comm | 0.036445 | 0.036445 | 0.036445 | 0.0 | 3.46 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.0013287 | 0.0013287 | 0.0013287 | 0.0 | 0.13 Other | | 0.09043 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 119 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452452 -326.66829 -326.66829 -174.46164 370.78611 -40.633242 -853.53779 -326.66829 0 452500 -326.6732 -326.6732 -11.093975 -53.650128 39.017301 -18.649098 -326.6732 0 452600 -326.6734 -326.6734 -0.36009278 0.10800143 -0.47861707 -0.70966268 -326.6734 0 452700 -326.6734 -326.6734 0.33998526 -0.29605607 0.6020375 0.71397435 -326.6734 0 452800 -326.6734 -326.6734 -0.02063325 -0.064765287 0.78911886 -0.78625332 -326.6734 0 452900 -326.6734 -326.6734 -0.10387977 -0.6015331 0.10216431 0.18772947 -326.6734 0 453000 -326.6734 -326.6734 -0.0083438811 -0.0058455632 -0.0088133029 -0.010372777 -326.6734 0 453100 -326.6734 -326.6734 -0.00017044929 -0.00040689041 0.00014036873 -0.00024482618 -326.6734 0 453200 -326.6734 -326.6734 8.659022e-05 0.00062640375 -0.00074448034 0.00037784725 -326.6734 0 453300 -326.6734 -326.6734 -1.3414354e-07 -2.6074592e-07 -2.1390761e-08 -1.2029395e-07 -326.6734 0 453400 -326.6734 -326.6734 2.9414079e-09 1.1875696e-08 -1.7608471e-09 -1.2906255e-09 -326.6734 0 453406 -326.6734 -326.6734 8.2017806e-09 -8.0833156e-09 3.5267533e-08 -2.5788756e-09 -326.6734 0 Loop time of 1.37856 on 1 procs for 954 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.668292329 -326.673404734 -326.673404734 Force two-norm initial, final = 1.20336 4.97064e-11 Force max component initial, final = 1.06488 4.39945e-11 Final line search alpha, max atom move = 1 4.39945e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1436 | 1.1436 | 1.1436 | 0.0 | 82.96 Neigh | 0.063975 | 0.063975 | 0.063975 | 0.0 | 4.64 Comm | 0.045731 | 0.045731 | 0.045731 | 0.0 | 3.32 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.02 Modify | 0.0018194 | 0.0018194 | 0.0018194 | 0.0 | 0.13 Other | | 0.1231 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453406 -326.79393 -326.79393 -235.0369 243.75498 -30.125195 -918.74047 -326.79393 0 453500 -326.79929 -326.79929 -24.303622 16.937324 -28.348464 -61.499726 -326.79929 0 453600 -326.79934 -326.79934 0.47066041 -4.0399768 -2.0958691 7.5478271 -326.79934 0 453700 -326.79934 -326.79934 0.48279721 1.5155742 1.5265536 -1.5937362 -326.79934 0 453800 -326.79934 -326.79934 -0.0026909757 0.00016989295 0.0022464894 -0.010489309 -326.79934 0 453841 -326.79934 -326.79934 7.8971429e-06 0.00029098483 0.00015555064 -0.00042284404 -326.79934 0 Loop time of 0.676103 on 1 procs for 435 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.793930638 -326.799340229 -326.799340229 Force two-norm initial, final = 1.22637 7.44398e-07 Force max component initial, final = 1.14596 5.27497e-07 Final line search alpha, max atom move = 1 5.27497e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52355 | 0.52355 | 0.52355 | 0.0 | 77.44 Neigh | 0.070583 | 0.070583 | 0.070583 | 0.0 | 10.44 Comm | 0.024428 | 0.024428 | 0.024428 | 0.0 | 3.61 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.13 Other | | 0.05657 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453841 -326.90807 -326.90807 -247.60638 133.14624 -39.01852 -836.94686 -326.90807 0 453900 -326.91233 -326.91233 -54.454566 -84.274865 19.099352 -98.188185 -326.91233 0 454000 -326.91261 -326.91261 -1.7438675 -2.0632905 0.0020031323 -3.1703152 -326.91261 0 454100 -326.91261 -326.91261 -0.077914757 -1.209011 1.7666513 -0.79138451 -326.91261 0 454200 -326.91261 -326.91261 0.060096418 0.2790522 0.081523249 -0.1802862 -326.91261 0 454300 -326.91261 -326.91261 -1.187125e-05 -0.00011319046 0.0001277803 -5.0203596e-05 -326.91261 0 454400 -326.91261 -326.91261 -8.5429891e-07 -8.785145e-07 -8.9131677e-07 -7.9306546e-07 -326.91261 0 454422 -326.91261 -326.91261 -1.1484192e-07 -1.3326398e-07 1.5336218e-07 -3.6462395e-07 -326.91261 0 Loop time of 0.882656 on 1 procs for 581 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.908074866 -326.912609351 -326.912609351 Force two-norm initial, final = 1.09556 6.71868e-10 Force max component initial, final = 1.04365 4.54722e-10 Final line search alpha, max atom move = 1 4.54722e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70327 | 0.70327 | 0.70327 | 0.0 | 79.68 Neigh | 0.070778 | 0.070778 | 0.070778 | 0.0 | 8.02 Comm | 0.031005 | 0.031005 | 0.031005 | 0.0 | 3.51 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0011971 | 0.0011971 | 0.0011971 | 0.0 | 0.14 Other | | 0.07622 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 102 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454422 -327.00117 -327.00117 -163.11227 140.71753 -8.3031314 -621.75121 -327.00117 0 454500 -327.00382 -327.00382 18.12355 41.219305 8.6217831 4.529562 -327.00382 0 454600 -327.00388 -327.00388 -0.2716386 0.026969192 -0.32337775 -0.51850723 -327.00388 0 454700 -327.00388 -327.00388 0.16695144 -0.061424293 -0.32545685 0.88773545 -327.00388 0 454800 -327.00388 -327.00388 0.1229352 0.13814154 0.060091882 0.17057218 -327.00388 0 454900 -327.00388 -327.00388 0.0016255227 0.0085140471 -0.005381973 0.0017444942 -327.00388 0 454959 -327.00388 -327.00388 -0.00048963876 -0.001768945 -0.00098288058 0.0012829093 -327.00388 0 Loop time of 0.814568 on 1 procs for 537 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.00117326 -327.003880326 -327.003880326 Force two-norm initial, final = 0.825862 3.06006e-06 Force max component initial, final = 0.775088 2.20446e-06 Final line search alpha, max atom move = 1 2.20446e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64851 | 0.64851 | 0.64851 | 0.0 | 79.61 Neigh | 0.06567 | 0.06567 | 0.06567 | 0.0 | 8.06 Comm | 0.028797 | 0.028797 | 0.028797 | 0.0 | 3.54 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.13 Other | | 0.0704 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 95 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454959 -327.06235 -327.06235 -113.86647 53.200318 43.603591 -438.40331 -327.06235 0 455000 -327.06343 -327.06343 -13.130851 -15.668838 10.821394 -34.545111 -327.06343 0 455100 -327.06355 -327.06355 -3.6427045 6.7204006 4.0599406 -21.708455 -327.06355 0 455200 -327.06356 -327.06356 -0.21934615 -0.17823793 0.19771059 -0.67751111 -327.06356 0 455300 -327.06356 -327.06356 0.0034875942 -0.004646583 -0.007168159 0.022277525 -327.06356 0 455400 -327.06356 -327.06356 -0.0011118042 -0.00066600851 -0.0015321994 -0.0011372048 -327.06356 0 455434 -327.06356 -327.06356 -0.00014490398 -0.00013783503 -0.00014884443 -0.00014803247 -327.06356 0 Loop time of 0.770228 on 1 procs for 475 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.062347761 -327.063556256 -327.063556256 Force two-norm initial, final = 0.572137 4.26536e-07 Force max component initial, final = 0.546422 1.85494e-07 Final line search alpha, max atom move = 1 1.85494e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57587 | 0.57587 | 0.57587 | 0.0 | 74.77 Neigh | 0.10124 | 0.10124 | 0.10124 | 0.0 | 13.14 Comm | 0.029265 | 0.029265 | 0.029265 | 0.0 | 3.80 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.12 Other | | 0.06278 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 146 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455434 -327.08466 -327.08466 -70.058152 -136.17783 112.67448 -186.6711 -327.08466 0 455500 -327.08491 -327.08491 -1.4000427 -1.5956644 5.2242996 -7.8287631 -327.08491 0 455600 -327.08493 -327.08493 -1.2662969 0.50795245 -1.418112 -2.8887311 -327.08493 0 455700 -327.08493 -327.08493 -0.27338484 -1.121381 0.037273804 0.26395268 -327.08493 0 455800 -327.08493 -327.08493 0.50478388 0.95320931 0.38725869 0.17388366 -327.08493 0 455900 -327.08493 -327.08493 -0.15453882 -0.057047121 -0.21408441 -0.19248492 -327.08493 0 456000 -327.08493 -327.08493 -0.029131292 -0.10776229 -0.04643288 0.0668013 -327.08493 0 456100 -327.08493 -327.08493 -0.011064582 0.022861677 -0.10662175 0.050566326 -327.08493 0 456200 -327.08493 -327.08493 0.0023674604 0.025149604 -0.022532507 0.0044852836 -327.08493 0 456300 -327.08493 -327.08493 1.2439232e-06 -8.9795146e-06 -1.4953592e-05 2.7664876e-05 -327.08493 0 456400 -327.08493 -327.08493 -4.5355669e-06 -1.0300767e-05 1.7350377e-06 -5.0409718e-06 -327.08493 0 456498 -327.08493 -327.08493 -4.4296309e-09 -2.9296545e-09 -1.1987007e-08 1.627769e-09 -327.08493 0 Loop time of 1.5247 on 1 procs for 1064 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.084664356 -327.084931807 -327.084931807 Force two-norm initial, final = 0.326456 1.62704e-11 Force max component initial, final = 0.232637 1.49363e-11 Final line search alpha, max atom move = 1 1.49363e-11 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2816 | 1.2816 | 1.2816 | 0.0 | 84.06 Neigh | 0.052954 | 0.052954 | 0.052954 | 0.0 | 3.47 Comm | 0.049835 | 0.049835 | 0.049835 | 0.0 | 3.27 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.02 Modify | 0.0020356 | 0.0020356 | 0.0020356 | 0.0 | 0.13 Other | | 0.138 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456498 -327.06728 -327.06728 26.190298 -205.92353 154.22114 130.27329 -327.06728 0 456500 -327.06732 -327.06732 18.653431 33.321075 13.444904 9.1943156 -327.06732 0 456600 -327.06747 -327.06747 -1.5103877 -0.7574641 -1.6896539 -2.0840452 -327.06747 0 456700 -327.06747 -327.06747 -0.65931711 -0.17882177 -2.1655576 0.36642801 -327.06747 0 456800 -327.06747 -327.06747 0.39840014 0.31912543 0.4531372 0.42293778 -327.06747 0 456900 -327.06747 -327.06747 0.0514211 0.11594329 0.015045069 0.023274938 -327.06747 0 457000 -327.06747 -327.06747 0.041454378 0.0046686146 0.047323559 0.072370959 -327.06747 0 457096 -327.06747 -327.06747 0.0074398645 0.014625866 0.0033046041 0.004389124 -327.06747 0 Loop time of 0.859178 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 = energy tolerance Energy initial, next-to-last, final = -327.067278296 -327.067469535 -327.067469535 Force two-norm initial, final = 0.363671 1.96397e-05 Force max component initial, final = 0.256611 1.82294e-05 Final line search alpha, max atom move = 1 1.82294e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73073 | 0.73073 | 0.73073 | 0.0 | 85.05 Neigh | 0.022474 | 0.022474 | 0.022474 | 0.0 | 2.62 Comm | 0.027511 | 0.027511 | 0.027511 | 0.0 | 3.20 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.13 Other | | 0.07714 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 32 Dangerous builds = 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 : 457096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457096 -327.01353 -327.01353 119.26798 -177.91047 145.01214 390.70228 -327.01353 0 457100 -327.01411 -327.01411 -447.14005 -538.35679 -535.42697 -267.63639 -327.01411 0 457200 -327.0146 -327.0146 1.0114105 1.1639728 1.1890629 0.68119575 -327.0146 0 457300 -327.0146 -327.0146 -0.070100555 -0.55541051 -0.41675176 0.76186061 -327.0146 0 457400 -327.0146 -327.0146 -0.33646644 -0.13124963 -0.51431147 -0.36383822 -327.0146 0 457500 -327.0146 -327.0146 0.016546933 -0.12141815 -0.072531881 0.24359083 -327.0146 0 457600 -327.0146 -327.0146 -0.021683038 -0.16551707 -0.049074048 0.14954201 -327.0146 0 457700 -327.0146 -327.0146 0.12074627 0.20895752 0.089666817 0.063614466 -327.0146 0 457790 -327.0146 -327.0146 -0.0042573512 -0.022847779 -0.015949326 0.026025052 -327.0146 0 Loop time of 0.996732 on 1 procs for 694 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 = -327.013526008 -327.014604239 -327.014604239 Force two-norm initial, final = 0.582926 8.27451e-05 Force max component initial, final = 0.486886 3.24303e-05 Final line search alpha, max atom move = 1 3.24303e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8367 | 0.8367 | 0.8367 | 0.0 | 83.94 Neigh | 0.03648 | 0.03648 | 0.03648 | 0.0 | 3.66 Comm | 0.032631 | 0.032631 | 0.032631 | 0.0 | 3.27 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.0013359 | 0.0013359 | 0.0013359 | 0.0 | 0.13 Other | | 0.08941 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 457790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457790 -326.93235 -326.93235 132.22642 -341.44377 163.18178 574.94124 -326.93235 0 457800 -326.93411 -326.93411 -41.453617 32.164071 -45.802715 -110.72221 -326.93411 0 457900 -326.93458 -326.93458 -8.9089504 -28.840655 9.6441822 -7.5303785 -326.93458 0 458000 -326.93459 -326.93459 0.58493019 1.766736 3.6677179 -3.6796634 -326.93459 0 458100 -326.93459 -326.93459 0.48517797 -0.18221118 0.61364151 1.0241036 -326.93459 0 458200 -326.93459 -326.93459 -0.079781537 -0.084040164 -0.089689085 -0.065615362 -326.93459 0 458230 -326.93459 -326.93459 -0.0027626498 -0.0034649149 -0.0061025169 0.0012794823 -326.93459 0 Loop time of 0.677872 on 1 procs for 440 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.932350243 -326.934589927 -326.934589927 Force two-norm initial, final = 0.882997 9.26583e-06 Force max component initial, final = 0.716571 7.60578e-06 Final line search alpha, max atom move = 1 7.60578e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53118 | 0.53118 | 0.53118 | 0.0 | 78.36 Neigh | 0.06442 | 0.06442 | 0.06442 | 0.0 | 9.50 Comm | 0.024181 | 0.024181 | 0.024181 | 0.0 | 3.57 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.12 Other | | 0.05712 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458230 -326.8337 -326.8337 215.31735 -360.49285 247.15664 759.28827 -326.8337 0 458300 -326.83718 -326.83718 -37.184656 -44.971972 -42.362364 -24.219633 -326.83718 0 458400 -326.83726 -326.83726 -3.1906046 2.4513814 -5.7812453 -6.2419498 -326.83726 0 458500 -326.83726 -326.83726 0.52870859 -0.041058092 0.21900065 1.4081832 -326.83726 0 458600 -326.83726 -326.83726 -0.047766331 -0.06180142 -0.12283546 0.04133789 -326.83726 0 458700 -326.83726 -326.83726 -0.017539769 -0.024565559 -0.016057873 -0.011995874 -326.83726 0 458773 -326.83726 -326.83726 0.0024288382 0.0035489897 -0.001293416 0.0050309409 -326.83726 0 Loop time of 0.838419 on 1 procs for 543 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.833702787 -326.837260431 -326.837260431 Force two-norm initial, final = 1.12279 1.63119e-05 Force max component initial, final = 0.946466 6.27053e-06 Final line search alpha, max atom move = 1 6.27053e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66283 | 0.66283 | 0.66283 | 0.0 | 79.06 Neigh | 0.073152 | 0.073152 | 0.073152 | 0.0 | 8.72 Comm | 0.030179 | 0.030179 | 0.030179 | 0.0 | 3.60 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.13 Other | | 0.07103 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 104 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458773 -326.72967 -326.72967 227.94608 -369.97561 239.28692 814.52693 -326.72967 0 458800 -326.73338 -326.73338 23.704869 75.998734 44.609341 -49.493468 -326.73338 0 458900 -326.73378 -326.73378 4.5448099 -2.8859009 11.815694 4.7046362 -326.73378 0 459000 -326.73379 -326.73379 -0.96586102 -0.70499551 -2.1017548 -0.090832723 -326.73379 0 459100 -326.73379 -326.73379 -0.059044825 -0.11514982 -0.1331238 0.071139138 -326.73379 0 459200 -326.73379 -326.73379 -0.0037867519 0.011279557 0.015196227 -0.037836039 -326.73379 0 459300 -326.73379 -326.73379 -0.001914416 -0.0024908064 -0.014792155 0.011539713 -326.73379 0 459339 -326.73379 -326.73379 7.6590775e-05 -0.00011327673 0.00025364516 8.9403897e-05 -326.73379 0 Loop time of 0.837985 on 1 procs for 566 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.729672614 -326.733786236 -326.733786236 Force two-norm initial, final = 1.18765 1.1958e-06 Force max component initial, final = 1.01556 3.16279e-07 Final line search alpha, max atom move = 1 3.16279e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68029 | 0.68029 | 0.68029 | 0.0 | 81.18 Neigh | 0.054673 | 0.054673 | 0.054673 | 0.0 | 6.52 Comm | 0.028584 | 0.028584 | 0.028584 | 0.0 | 3.41 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.13 Other | | 0.07318 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459339 -326.62909 -326.62909 174.04813 -372.0704 147.60988 746.6049 -326.62909 0 459400 -326.63258 -326.63258 -25.084599 -107.67279 -4.1113327 36.530328 -326.63258 0 459500 -326.63268 -326.63268 -0.89560503 -0.79186477 -0.6623508 -1.2325995 -326.63268 0 459600 -326.63268 -326.63268 -0.62190751 -0.24253744 -1.0001133 -0.62307181 -326.63268 0 459700 -326.63268 -326.63268 0.070976531 0.1392335 1.037123 -0.96342691 -326.63268 0 459800 -326.63268 -326.63268 0.24436591 0.20636704 -0.044750395 0.57148108 -326.63268 0 459900 -326.63268 -326.63268 0.41963838 -0.1153913 0.99524041 0.37906603 -326.63268 0 460000 -326.63268 -326.63268 0.14709446 0.21312909 -0.039816237 0.26797052 -326.63268 0 460100 -326.63268 -326.63268 -0.033709729 -0.036097164 -0.036754692 -0.028277331 -326.63268 0 460189 -326.63268 -326.63268 0.00016259747 0.00016041452 0.00018750079 0.00013987711 -326.63268 0 Loop time of 1.22166 on 1 procs for 850 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 = -326.629093454 -326.632677938 -326.632677938 Force two-norm initial, final = 1.08932 4.00172e-07 Force max component initial, final = 0.931137 2.33869e-07 Final line search alpha, max atom move = 1 2.33869e-07 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0212 | 1.0212 | 1.0212 | 0.0 | 83.59 Neigh | 0.048673 | 0.048673 | 0.048673 | 0.0 | 3.98 Comm | 0.04025 | 0.04025 | 0.04025 | 0.0 | 3.29 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.0016184 | 0.0016184 | 0.0016184 | 0.0 | 0.13 Other | | 0.1096 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460189 -326.53767 -326.53767 159.45938 -333.21966 128.14898 683.44883 -326.53767 0 460200 -326.53995 -326.53995 20.096911 26.1274 22.313167 11.850165 -326.53995 0 460300 -326.54053 -326.54053 -12.841043 -13.980282 -9.0625573 -15.48029 -326.54053 0 460400 -326.54055 -326.54055 2.8115007 1.6368387 4.8521212 1.9455421 -326.54055 0 460500 -326.54055 -326.54055 0.92496399 1.1560311 0.77293045 0.84593044 -326.54055 0 460600 -326.54055 -326.54055 -0.082196379 -0.09801307 -0.16934597 0.020769905 -326.54055 0 460700 -326.54055 -326.54055 0.21554663 0.16734692 0.1928934 0.28639959 -326.54055 0 460800 -326.54055 -326.54055 0.00035326436 0.0071322376 0.013567776 -0.01964022 -326.54055 0 460900 -326.54055 -326.54055 9.8074178e-05 0.00019925374 -7.7937771e-05 0.00017290656 -326.54055 0 461000 -326.54055 -326.54055 -1.8379461e-06 -6.5523411e-06 3.0829975e-06 -2.0444946e-06 -326.54055 0 461100 -326.54055 -326.54055 -5.4303917e-09 1.6337884e-08 -4.4560657e-08 1.1931598e-08 -326.54055 0 461133 -326.54055 -326.54055 5.5581284e-09 8.2440661e-09 5.718216e-09 2.7121032e-09 -326.54055 0 Loop time of 1.36621 on 1 procs for 944 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 = -326.537671031 -326.540548715 -326.540548715 Force two-norm initial, final = 0.991791 1.65208e-11 Force max component initial, final = 0.852573 1.02881e-11 Final line search alpha, max atom move = 1 1.02881e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1359 | 1.1359 | 1.1359 | 0.0 | 83.14 Neigh | 0.060494 | 0.060494 | 0.060494 | 0.0 | 4.43 Comm | 0.045374 | 0.045374 | 0.045374 | 0.0 | 3.32 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.02 Modify | 0.0018117 | 0.0018117 | 0.0018117 | 0.0 | 0.13 Other | | 0.1223 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461133 -326.45943 -326.45943 120.83552 -308.33735 92.234463 578.60944 -326.45943 0 461200 -326.46145 -326.46145 -2.2361795 -15.630484 0.46084887 8.4610971 -326.46145 0 461300 -326.46148 -326.46148 -0.81915871 -1.1079768 -1.5304379 0.18093855 -326.46148 0 461400 -326.46148 -326.46148 1.3875825 2.7730287 -0.87205661 2.2617754 -326.46148 0 461500 -326.46148 -326.46148 -0.0098991662 -0.14609041 -0.05362405 0.17001696 -326.46148 0 461600 -326.46148 -326.46148 0.018988263 -0.0039960287 0.018199195 0.042761624 -326.46148 0 461700 -326.46148 -326.46148 0.16805088 0.24607932 0.19092017 0.06715316 -326.46148 0 461800 -326.46148 -326.46148 0.00027383697 0.00036220208 0.0001798447 0.00027946413 -326.46148 0 461807 -326.46148 -326.46148 -9.3939678e-06 -0.00046263762 -0.00041843894 0.00085289465 -326.46148 0 Loop time of 0.993153 on 1 procs for 674 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.459434913 -326.461481153 -326.461481153 Force two-norm initial, final = 0.850736 1.3287e-06 Force max component initial, final = 0.721927 1.06407e-06 Final line search alpha, max atom move = 1 1.06407e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82236 | 0.82236 | 0.82236 | 0.0 | 82.80 Neigh | 0.047628 | 0.047628 | 0.047628 | 0.0 | 4.80 Comm | 0.033734 | 0.033734 | 0.033734 | 0.0 | 3.40 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0013034 | 0.0013034 | 0.0013034 | 0.0 | 0.13 Other | | 0.08792 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461807 -326.39894 -326.39894 73.095624 -275.2723 51.129964 443.42921 -326.39894 0 461900 -326.40013 -326.40013 2.2003482 7.1709751 -1.2048623 0.63493179 -326.40013 0 462000 -326.40014 -326.40014 -2.2982344 -2.095621 -4.9136244 0.11454215 -326.40014 0 462100 -326.40014 -326.40014 -0.20400562 -0.29573071 -0.15525733 -0.16102881 -326.40014 0 462200 -326.40014 -326.40014 0.00033480871 -0.0088990516 0.0099482157 -4.4737964e-05 -326.40014 0 462300 -326.40014 -326.40014 5.9075582e-06 3.4532468e-06 9.7949777e-06 4.4744502e-06 -326.40014 0 462355 -326.40014 -326.40014 -2.3581887e-08 -5.9181399e-08 -6.3110329e-08 5.1546068e-08 -326.40014 0 Loop time of 0.793223 on 1 procs for 548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.398944565 -326.400143507 -326.400143507 Force two-norm initial, final = 0.672481 1.7248e-10 Force max component initial, final = 0.553356 7.8759e-11 Final line search alpha, max atom move = 1 7.8759e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65684 | 0.65684 | 0.65684 | 0.0 | 82.81 Neigh | 0.03763 | 0.03763 | 0.03763 | 0.0 | 4.74 Comm | 0.026455 | 0.026455 | 0.026455 | 0.0 | 3.34 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.13 Other | | 0.07112 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462355 -326.35786 -326.35786 73.010322 -144.36871 53.195404 310.20427 -326.35786 0 462400 -326.35842 -326.35842 0.58094312 -0.20904524 21.022916 -19.071041 -326.35842 0 462500 -326.35844 -326.35844 0.059786326 0.049220632 -0.18160765 0.311746 -326.35844 0 462600 -326.35844 -326.35844 0.36210705 1.1092221 0.53503781 -0.55793881 -326.35844 0 462700 -326.35844 -326.35844 0.11562283 0.14519546 0.087995531 0.11367751 -326.35844 0 462800 -326.35844 -326.35844 0.24447034 0.14180169 0.22221114 0.36939818 -326.35844 0 462900 -326.35844 -326.35844 0.0079952193 0.025042351 0.010328782 -0.011385476 -326.35844 0 463000 -326.35844 -326.35844 0.00045294706 4.3794069e-05 0.00022508556 0.0010899615 -326.35844 0 463100 -326.35844 -326.35844 2.0961476e-07 -3.3375327e-05 -2.8976993e-05 6.2981164e-05 -326.35844 0 463200 -326.35844 -326.35844 3.7636286e-08 2.806849e-08 -2.6608732e-08 1.114491e-07 -326.35844 0 463287 -326.35844 -326.35844 3.8753905e-09 -7.582709e-09 -4.3895236e-09 2.3598404e-08 -326.35844 0 Loop time of 1.31686 on 1 procs for 932 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 = -326.357859277 -326.358442919 -326.358442919 Force two-norm initial, final = 0.44541 3.35137e-11 Force max component initial, final = 0.387143 2.94503e-11 Final line search alpha, max atom move = 1 2.94503e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1193 | 1.1193 | 1.1193 | 0.0 | 85.00 Neigh | 0.03198 | 0.03198 | 0.03198 | 0.0 | 2.43 Comm | 0.042625 | 0.042625 | 0.042625 | 0.0 | 3.24 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.02 Modify | 0.0018032 | 0.0018032 | 0.0018032 | 0.0 | 0.14 Other | | 0.1208 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 46 Dangerous builds = 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 : 463287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463287 -326.3373 -326.3373 37.307102 -67.399187 26.468319 152.85217 -326.3373 0 463300 -326.33742 -326.33742 -27.435098 -2.3007554 -60.87221 -19.132327 -326.33742 0 463400 -326.33744 -326.33744 0.47079392 0.46147456 0.80248516 0.14842205 -326.33744 0 463500 -326.33744 -326.33744 -0.0044720837 0.022228817 0.0092539801 -0.044899048 -326.33744 0 463600 -326.33744 -326.33744 0.0079564424 0.0022823114 0.013175745 0.0084112714 -326.33744 0 463659 -326.33744 -326.33744 3.4796667e-06 0.0002984593 -0.00032813534 4.0115043e-05 -326.33744 0 Loop time of 0.530778 on 1 procs for 372 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 = -326.337295808 -326.337444299 -326.337444299 Force two-norm initial, final = 0.217894 1.24735e-06 Force max component initial, final = 0.190781 4.0957e-07 Final line search alpha, max atom move = 1 4.0957e-07 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44679 | 0.44679 | 0.44679 | 0.0 | 84.18 Neigh | 0.016847 | 0.016847 | 0.016847 | 0.0 | 3.17 Comm | 0.017596 | 0.017596 | 0.017596 | 0.0 | 3.32 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.14 Other | | 0.04872 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 463659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463659 -326.33794 -326.33794 -33.497981 -11.260385 -29.632432 -59.601126 -326.33794 0 463700 -326.33798 -326.33798 -0.28427171 -10.315549 9.4145218 0.048212549 -326.33798 0 463800 -326.33798 -326.33798 0.39066788 -0.98139126 0.2115635 1.9418314 -326.33798 0 463900 -326.33798 -326.33798 2.3930854 2.4847758 2.8724327 1.8220475 -326.33798 0 464000 -326.33798 -326.33798 0.18320747 -0.82598247 -0.50540085 1.8810057 -326.33798 0 464100 -326.33798 -326.33798 0.21225707 -0.12982088 0.49969713 0.26689496 -326.33798 0 464200 -326.33798 -326.33798 0.017635046 0.063109762 -0.0010299212 -0.0091747025 -326.33798 0 464300 -326.33798 -326.33798 0.059118476 -0.22981035 0.14808536 0.25908042 -326.33798 0 464400 -326.33798 -326.33798 0.020912431 0.0070436114 0.015869261 0.039824421 -326.33798 0 464451 -326.33798 -326.33798 -0.00053695642 -0.0060876914 0.0096796944 -0.0052028723 -326.33798 0 Loop time of 1.11128 on 1 procs for 792 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.337937941 -326.337983414 -326.337983414 Force two-norm initial, final = 0.0873669 1.57456e-05 Force max component initial, final = 0.074394 1.20819e-05 Final line search alpha, max atom move = 1 1.20819e-05 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95111 | 0.95111 | 0.95111 | 0.0 | 85.59 Neigh | 0.019589 | 0.019589 | 0.019589 | 0.0 | 1.76 Comm | 0.035754 | 0.035754 | 0.035754 | 0.0 | 3.22 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.02 Modify | 0.0015314 | 0.0015314 | 0.0015314 | 0.0 | 0.14 Other | | 0.1031 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 464451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464451 -326.3605 -326.3605 -37.700738 105.57038 -47.208749 -171.46384 -326.3605 0 464500 -326.36069 -326.36069 1.4715294 -7.0968059 9.4701026 2.0412917 -326.36069 0 464600 -326.3607 -326.3607 0.18361082 -0.12257202 0.013704243 0.65970023 -326.3607 0 464700 -326.3607 -326.3607 -0.0070134008 0.10564538 -0.016408108 -0.11027748 -326.3607 0 464800 -326.3607 -326.3607 0.019175847 0.026450223 -0.025865362 0.056942679 -326.3607 0 464900 -326.3607 -326.3607 -3.6071368e-06 -1.0089558e-05 9.4362406e-06 -1.0168093e-05 -326.3607 0 465000 -326.3607 -326.3607 -4.1371182e-07 -1.7426189e-06 -1.237158e-05 1.2873063e-05 -326.3607 0 465100 -326.3607 -326.3607 -1.2658572e-08 -3.239034e-09 -3.94527e-08 4.716018e-09 -326.3607 0 465132 -326.3607 -326.3607 -4.5188457e-09 -8.6113801e-09 -1.394291e-08 8.9977531e-09 -326.3607 0 Loop time of 0.964776 on 1 procs for 681 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.360503311 -326.360697939 -326.360697939 Force two-norm initial, final = 0.265317 2.7125e-11 Force max component initial, final = 0.214013 1.74027e-11 Final line search alpha, max atom move = 1 1.74027e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81709 | 0.81709 | 0.81709 | 0.0 | 84.69 Neigh | 0.026421 | 0.026421 | 0.026421 | 0.0 | 2.74 Comm | 0.031329 | 0.031329 | 0.031329 | 0.0 | 3.25 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.001338 | 0.001338 | 0.001338 | 0.0 | 0.14 Other | | 0.08837 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 465132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465132 -326.40507 -326.40507 -75.844877 158.9011 -57.491684 -328.94405 -326.40507 0 465200 -326.40573 -326.40573 6.7187377 8.1127039 7.1224295 4.9210797 -326.40573 0 465300 -326.40575 -326.40575 0.92208396 6.1265637 -1.5651541 -1.7951577 -326.40575 0 465400 -326.40575 -326.40575 -0.69919232 -0.063324482 -0.42178599 -1.6124665 -326.40575 0 465500 -326.40575 -326.40575 0.026171106 0.055159552 0.030859241 -0.0075054739 -326.40575 0 465600 -326.40575 -326.40575 9.8709646e-05 0.0060765643 -0.009747154 0.0039667187 -326.40575 0 465700 -326.40575 -326.40575 -0.00058664858 -0.00014941085 -0.001077903 -0.00053263186 -326.40575 0 465797 -326.40575 -326.40575 -1.7650842e-06 -3.837048e-06 1.797203e-06 -3.2554076e-06 -326.40575 0 Loop time of 0.979067 on 1 procs for 665 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.40507014 -326.40574971 -326.40574971 Force two-norm initial, final = 0.475503 2.18817e-08 Force max component initial, final = 0.410552 5.30856e-09 Final line search alpha, max atom move = 1 5.30856e-09 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80245 | 0.80245 | 0.80245 | 0.0 | 81.96 Neigh | 0.054647 | 0.054647 | 0.054647 | 0.0 | 5.58 Comm | 0.033227 | 0.033227 | 0.033227 | 0.0 | 3.39 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.001282 | 0.001282 | 0.001282 | 0.0 | 0.13 Other | | 0.08727 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465797 -326.46998 -326.46998 -42.399001 322.12952 -44.455183 -404.87133 -326.46998 0 465800 -326.47019 -326.47019 72.131066 -92.830839 383.68481 -74.460773 -326.47019 0 465900 -326.47116 -326.47116 1.2213858 11.270826 -14.81195 7.2052809 -326.47116 0 466000 -326.47117 -326.47117 -0.25626259 -0.89736275 1.0102182 -0.88164321 -326.47117 0 466100 -326.47117 -326.47117 0.22408063 -0.11789833 0.244322 0.54581821 -326.47117 0 466200 -326.47117 -326.47117 0.003754645 -0.041876308 0.045217179 0.0079230643 -326.47117 0 466260 -326.47117 -326.47117 0.00048899598 0.0017846366 0.0025867552 -0.0029044039 -326.47117 0 Loop time of 0.704886 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.469980225 -326.471173674 -326.471173674 Force two-norm initial, final = 0.666029 6.0003e-06 Force max component initial, final = 0.505267 3.62502e-06 Final line search alpha, max atom move = 1 3.62502e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55497 | 0.55497 | 0.55497 | 0.0 | 78.73 Neigh | 0.062765 | 0.062765 | 0.062765 | 0.0 | 8.90 Comm | 0.025232 | 0.025232 | 0.025232 | 0.0 | 3.58 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.13 Other | | 0.06089 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466260 -326.55131 -326.55131 -136.6873 278.42146 -107.42417 -581.05919 -326.55131 0 466300 -326.55336 -326.55336 -17.250815 -9.2200125 -27.305248 -15.227185 -326.55336 0 466400 -326.55348 -326.55348 -2.8266088 3.3158582 -5.7189768 -6.0767078 -326.55348 0 466500 -326.55348 -326.55348 -0.8244307 -1.0517066 -0.90199253 -0.51959296 -326.55348 0 466600 -326.55348 -326.55348 0.016199551 0.043537705 -0.011836918 0.016897864 -326.55348 0 466700 -326.55348 -326.55348 0.0050619664 0.015672228 -0.0026327761 0.0021464468 -326.55348 0 466800 -326.55348 -326.55348 0.0001113169 0.00010187415 -4.597161e-05 0.00027804815 -326.55348 0 466900 -326.55348 -326.55348 8.2985548e-08 -1.011328e-07 -8.9683892e-08 4.3977333e-07 -326.55348 0 467000 -326.55348 -326.55348 7.6511899e-08 1.1984337e-06 -8.5898116e-07 -1.0991687e-07 -326.55348 0 467069 -326.55348 -326.55348 3.238277e-09 1.5592791e-10 4.169538e-09 5.3893651e-09 -326.55348 0 Loop time of 1.16185 on 1 procs for 809 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 = -326.551307529 -326.553478432 -326.553478432 Force two-norm initial, final = 0.839878 8.94597e-12 Force max component initial, final = 0.725092 6.72583e-12 Final line search alpha, max atom move = 1 6.72583e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97243 | 0.97243 | 0.97243 | 0.0 | 83.70 Neigh | 0.04331 | 0.04331 | 0.04331 | 0.0 | 3.73 Comm | 0.038769 | 0.038769 | 0.038769 | 0.0 | 3.34 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.02 Modify | 0.0015814 | 0.0015814 | 0.0015814 | 0.0 | 0.14 Other | | 0.1055 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 62 Dangerous builds = 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 : 467069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467069 -326.64497 -326.64497 -154.41419 325.80005 -126.04575 -662.99688 -326.64497 0 467100 -326.64768 -326.64768 1.7169793 15.744872 -16.953015 6.3590814 -326.64768 0 467200 -326.64786 -326.64786 -11.257762 -13.981075 -2.940072 -16.85214 -326.64786 0 467300 -326.64786 -326.64786 -0.36675877 -0.043268458 -0.76880171 -0.28820616 -326.64786 0 467400 -326.64786 -326.64786 -0.35752766 0.00046731524 -0.81079184 -0.26225845 -326.64786 0 467500 -326.64786 -326.64786 0.057028308 0.090203942 0.03238363 0.048497353 -326.64786 0 467563 -326.64786 -326.64786 -0.0084986763 0.0058727349 -0.041258559 0.0098897955 -326.64786 0 Loop time of 0.743862 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.644967796 -326.647861152 -326.647861152 Force two-norm initial, final = 0.963542 6.60648e-05 Force max component initial, final = 0.827198 5.14724e-05 Final line search alpha, max atom move = 1 5.14724e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59114 | 0.59114 | 0.59114 | 0.0 | 79.47 Neigh | 0.061287 | 0.061287 | 0.061287 | 0.0 | 8.24 Comm | 0.026236 | 0.026236 | 0.026236 | 0.0 | 3.53 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.13 Other | | 0.06409 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467563 -326.74542 -326.74542 -162.73264 357.50991 -140.43899 -705.26883 -326.74542 0 467600 -326.74859 -326.74859 -18.331536 -62.224276 2.7127894 4.5168774 -326.74859 0 467700 -326.74878 -326.74878 1.0236425 -1.416053 9.4156658 -4.9286854 -326.74878 0 467800 -326.74878 -326.74878 -0.62909812 -2.1286327 -0.46591523 0.70725361 -326.74878 0 467900 -326.74878 -326.74878 0.27440264 0.41901311 0.22300291 0.18119191 -326.74878 0 468000 -326.74878 -326.74878 -0.00040126271 -0.002373941 -0.00049966281 0.0016698156 -326.74878 0 468053 -326.74878 -326.74878 0.00032112501 -0.0027090261 -0.0002012471 0.0038736482 -326.74878 0 Loop time of 0.73012 on 1 procs for 490 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.74542407 -326.748783344 -326.748783344 Force two-norm initial, final = 1.03248 9.16928e-06 Force max component initial, final = 0.879769 4.83267e-06 Final line search alpha, max atom move = 1 4.83267e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58596 | 0.58596 | 0.58596 | 0.0 | 80.26 Neigh | 0.053748 | 0.053748 | 0.053748 | 0.0 | 7.36 Comm | 0.025583 | 0.025583 | 0.025583 | 0.0 | 3.50 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.13 Other | | 0.06374 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468053 -326.8461 -326.8461 -143.54582 400.95427 -174.55481 -657.03693 -326.8461 0 468100 -326.84921 -326.84921 8.6538819 17.949051 7.4593599 0.55323469 -326.84921 0 468200 -326.84932 -326.84932 2.366535 2.2242463 8.0395765 -3.1642178 -326.84932 0 468300 -326.84933 -326.84933 0.01548769 -0.28894572 0.80500647 -0.46959768 -326.84933 0 468400 -326.84933 -326.84933 -0.070870282 0.0017951438 -0.13390275 -0.080503237 -326.84933 0 468458 -326.84933 -326.84933 0.014922994 0.0076598308 0.014259528 0.022849622 -326.84933 0 Loop time of 0.629841 on 1 procs for 405 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 = -326.846099671 -326.849326549 -326.849326549 Force two-norm initial, final = 1.01511 3.78083e-05 Force max component initial, final = 0.81944 2.85012e-05 Final line search alpha, max atom move = 1 2.85012e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48372 | 0.48372 | 0.48372 | 0.0 | 76.80 Neigh | 0.069353 | 0.069353 | 0.069353 | 0.0 | 11.01 Comm | 0.023208 | 0.023208 | 0.023208 | 0.0 | 3.68 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.13 Other | | 0.05265 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468458 -326.94017 -326.94017 -166.35576 328.98793 -179.9242 -648.13101 -326.94017 0 468500 -326.94302 -326.94302 15.966455 28.50949 -33.041114 52.430989 -326.94302 0 468600 -326.94317 -326.94317 2.2978635 12.443898 -2.2989197 -3.2513883 -326.94317 0 468700 -326.94318 -326.94318 0.14296677 -0.20392116 -0.42519758 1.0580191 -326.94318 0 468800 -326.94318 -326.94318 0.54484254 0.53011624 0.56695922 0.53745217 -326.94318 0 468900 -326.94318 -326.94318 0.10260771 0.09579591 0.069271317 0.1427559 -326.94318 0 469000 -326.94318 -326.94318 0.14683641 0.11657931 0.18233096 0.14159897 -326.94318 0 469071 -326.94318 -326.94318 -0.0039283399 0.0059257331 0.0002543009 -0.017965054 -326.94318 0 Loop time of 0.924526 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.940169629 -326.943181057 -326.943181057 Force two-norm initial, final = 0.962136 3.56581e-05 Force max component initial, final = 0.808191 2.24038e-05 Final line search alpha, max atom move = 1 2.24038e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73402 | 0.73402 | 0.73402 | 0.0 | 79.39 Neigh | 0.075983 | 0.075983 | 0.075983 | 0.0 | 8.22 Comm | 0.032758 | 0.032758 | 0.032758 | 0.0 | 3.54 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.0011714 | 0.0011714 | 0.0011714 | 0.0 | 0.13 Other | | 0.08043 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 110 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469071 -327.01784 -327.01784 -122.30865 302.87904 -147.63822 -522.16677 -327.01784 0 469100 -327.01962 -327.01962 -14.376843 -20.879711 -13.734779 -8.5160404 -327.01962 0 469200 -327.01978 -327.01978 -2.9646617 2.7314036 -3.8494338 -7.775955 -327.01978 0 469300 -327.01978 -327.01978 -0.77435631 -1.7910144 -0.13900328 -0.39305129 -327.01978 0 469400 -327.01978 -327.01978 -0.3345609 -0.3409431 -0.20152473 -0.46121489 -327.01978 0 469500 -327.01978 -327.01978 0.081133729 -0.054883287 -0.23820945 0.53649392 -327.01978 0 469600 -327.01978 -327.01978 0.00069753093 0.0063833854 0.032535083 -0.036825875 -327.01978 0 469700 -327.01978 -327.01978 3.7402206e-06 -0.00017445562 -2.7123981e-05 0.00021280027 -327.01978 0 469729 -327.01978 -327.01978 -3.7331453e-05 -6.002122e-05 -6.9637309e-05 1.7664171e-05 -327.01978 0 Loop time of 0.945242 on 1 procs for 658 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 = -327.017838246 -327.019779934 -327.019779934 Force two-norm initial, final = 0.797014 1.16965e-07 Force max component initial, final = 0.650973 8.68152e-08 Final line search alpha, max atom move = 1 8.68152e-08 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78325 | 0.78325 | 0.78325 | 0.0 | 82.86 Neigh | 0.043911 | 0.043911 | 0.043911 | 0.0 | 4.65 Comm | 0.031755 | 0.031755 | 0.031755 | 0.0 | 3.36 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0012515 | 0.0012515 | 0.0012515 | 0.0 | 0.13 Other | | 0.08486 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469729 -327.06737 -327.06737 -111.38712 139.3825 -130.88112 -342.66273 -327.06737 0 469800 -327.0682 -327.0682 0.29357457 -0.2079113 -1.3186577 2.4072927 -327.0682 0 469900 -327.06822 -327.06822 0.03232754 0.12342523 0.190847 -0.2172896 -327.06822 0 470000 -327.06822 -327.06822 0.78777027 0.59889385 0.83494185 0.92947511 -327.06822 0 470100 -327.06822 -327.06822 -0.48064514 -1.0112016 -0.065938463 -0.36479531 -327.06822 0 470200 -327.06822 -327.06822 0.049955909 -0.23600405 0.24089127 0.14498051 -327.06822 0 470300 -327.06822 -327.06822 0.015166545 0.0054306795 0.069355035 -0.029286081 -327.06822 0 470400 -327.06822 -327.06822 0.041889396 -0.041830653 0.089049867 0.078448973 -327.06822 0 470417 -327.06822 -327.06822 -0.040282232 -0.062987607 -0.0080103825 -0.049848707 -327.06822 0 Loop time of 0.987041 on 1 procs for 688 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.067366881 -327.06822107 -327.06822107 Force two-norm initial, final = 0.504818 0.000111336 Force max component initial, final = 0.427131 7.84938e-05 Final line search alpha, max atom move = 1 7.84938e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82108 | 0.82108 | 0.82108 | 0.0 | 83.19 Neigh | 0.042537 | 0.042537 | 0.042537 | 0.0 | 4.31 Comm | 0.033132 | 0.033132 | 0.033132 | 0.0 | 3.36 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.001323 | 0.001323 | 0.001323 | 0.0 | 0.13 Other | | 0.08876 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470417 -327.08005 -327.08005 -18.846978 171.17578 -142.50484 -85.211874 -327.08005 0 470500 -327.08017 -327.08017 1.6276042 3.2046928 -1.1671797 2.8452994 -327.08017 0 470600 -327.08017 -327.08017 -2.9486312 -7.4635935 -0.84558966 -0.53671055 -327.08017 0 470700 -327.08017 -327.08017 1.1784773 3.0476689 -0.84390578 1.3316688 -327.08017 0 470800 -327.08017 -327.08017 -0.057783872 -0.087042284 0.090306261 -0.17661559 -327.08017 0 470900 -327.08017 -327.08017 0.022044761 0.110819 0.018521656 -0.06320637 -327.08017 0 471000 -327.08017 -327.08017 0.039909959 0.093471485 0.035690052 -0.0094316592 -327.08017 0 471100 -327.08017 -327.08017 0.050338803 0.032252374 0.069416117 0.049347917 -327.08017 0 471200 -327.08017 -327.08017 -0.041106147 -0.019573913 -0.061324488 -0.042420041 -327.08017 0 471300 -327.08017 -327.08017 -0.014526787 -0.025438255 -0.0068781549 -0.011263951 -327.08017 0 471400 -327.08017 -327.08017 -0.0073628303 -0.017880491 -0.010742455 0.0065344559 -327.08017 0 471428 -327.08017 -327.08017 -0.0055059059 -0.015672661 -0.0022747168 0.0014296604 -327.08017 0 Loop time of 1.42109 on 1 procs for 1011 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.080045925 -327.080172447 -327.080172447 Force two-norm initial, final = 0.300001 3.26363e-05 Force max component initial, final = 0.213346 1.95302e-05 Final line search alpha, max atom move = 1 1.95302e-05 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2071 | 1.2071 | 1.2071 | 0.0 | 84.94 Neigh | 0.033314 | 0.033314 | 0.033314 | 0.0 | 2.34 Comm | 0.046232 | 0.046232 | 0.046232 | 0.0 | 3.25 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.02 Modify | 0.0019584 | 0.0019584 | 0.0019584 | 0.0 | 0.14 Other | | 0.1322 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 471428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471428 -327.05283 -327.05283 27.359421 17.675089 -79.675263 144.07844 -327.05283 0 471500 -327.05303 -327.05303 4.3052018 -4.4319683 6.5525267 10.795047 -327.05303 0 471600 -327.05303 -327.05303 0.12015339 -0.0067669362 0.32373107 0.043496045 -327.05303 0 471700 -327.05303 -327.05303 0.081671172 0.031508272 0.17740425 0.036100991 -327.05303 0 471800 -327.05303 -327.05303 0.0045513047 -0.0089773628 0.018538603 0.0040926741 -327.05303 0 471900 -327.05303 -327.05303 0.00022315697 0.00055928413 -9.6629225e-05 0.00020681601 -327.05303 0 471950 -327.05303 -327.05303 -0.00027238364 -0.00016931557 -0.00038461269 -0.00026322267 -327.05303 0 Loop time of 0.739382 on 1 procs for 522 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 = -327.05282692 -327.0530348 -327.0530348 Force two-norm initial, final = 0.21771 6.25119e-07 Force max component initial, final = 0.179566 4.79382e-07 Final line search alpha, max atom move = 1 4.79382e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62318 | 0.62318 | 0.62318 | 0.0 | 84.28 Neigh | 0.023517 | 0.023517 | 0.023517 | 0.0 | 3.18 Comm | 0.024204 | 0.024204 | 0.024204 | 0.0 | 3.27 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.14 Other | | 0.06729 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 471950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471950 -326.98697 -326.98697 56.121059 -174.49764 -54.463221 397.32403 -326.98697 0 472000 -326.98817 -326.98817 7.0628271 0.96909151 7.1654459 13.053944 -326.98817 0 472100 -326.98821 -326.98821 0.13992022 0.34498883 0.44925157 -0.37447974 -326.98821 0 472200 -326.98821 -326.98821 0.019196819 0.16854135 -0.24374038 0.13278948 -326.98821 0 472300 -326.98821 -326.98821 -0.029382178 0.25711107 -0.54254974 0.19729214 -326.98821 0 472400 -326.98821 -326.98821 -0.14263972 -0.58446942 0.86802387 -0.71147361 -326.98821 0 472500 -326.98821 -326.98821 -0.0045335123 -0.0038640355 -0.015349641 0.0056131392 -326.98821 0 472560 -326.98821 -326.98821 -2.1517327e-05 2.0716606e-05 -3.214402e-05 -5.3124568e-05 -326.98821 0 Loop time of 0.893186 on 1 procs for 610 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 = -326.986965946 -326.988212793 -326.988212793 Force two-norm initial, final = 0.568249 2.88986e-07 Force max component initial, final = 0.495204 7.18982e-08 Final line search alpha, max atom move = 1 7.18982e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72859 | 0.72859 | 0.72859 | 0.0 | 81.57 Neigh | 0.05366 | 0.05366 | 0.05366 | 0.0 | 6.01 Comm | 0.030457 | 0.030457 | 0.030457 | 0.0 | 3.41 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0011735 | 0.0011735 | 0.0011735 | 0.0 | 0.13 Other | | 0.07912 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472560 -326.89073 -326.89073 174.44926 -178.61003 16.459069 685.49873 -326.89073 0 472600 -326.89369 -326.89369 3.1380234 -12.612626 4.0814744 17.945222 -326.89369 0 472700 -326.89383 -326.89383 4.827839 1.7549876 15.270979 -2.5424498 -326.89383 0 472800 -326.89383 -326.89383 1.2764561 3.8445614 -1.2254202 1.210227 -326.89383 0 472900 -326.89384 -326.89384 -0.11883002 -0.91470167 0.83831696 -0.28010535 -326.89384 0 473000 -326.89384 -326.89384 -0.1381898 -0.23366584 -0.13833199 -0.042571576 -326.89384 0 473100 -326.89384 -326.89384 -0.083791197 -0.2369453 0.012951576 -0.02737987 -326.89384 0 473200 -326.89384 -326.89384 -0.0070143639 0.014023972 0.0036946596 -0.038761724 -326.89384 0 473264 -326.89384 -326.89384 -0.0087321999 -0.00094357279 -0.049834008 0.024580981 -326.89384 0 Loop time of 1.05455 on 1 procs for 704 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 = -326.890730067 -326.893835509 -326.893835509 Force two-norm initial, final = 0.918026 6.97041e-05 Force max component initial, final = 0.854425 6.21229e-05 Final line search alpha, max atom move = 1 6.21229e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84078 | 0.84078 | 0.84078 | 0.0 | 79.73 Neigh | 0.084271 | 0.084271 | 0.084271 | 0.0 | 7.99 Comm | 0.036839 | 0.036839 | 0.036839 | 0.0 | 3.49 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.001348 | 0.001348 | 0.001348 | 0.0 | 0.13 Other | | 0.09113 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 121 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473264 -326.77437 -326.77437 227.82071 -223.32698 46.158179 860.63093 -326.77437 0 473300 -326.77872 -326.77872 -14.711412 -37.581484 -7.8198404 1.267088 -326.77872 0 473400 -326.77906 -326.77906 -1.4667834 -0.24659786 -8.253729 4.0999766 -326.77906 0 473500 -326.77906 -326.77906 -0.17970345 0.16700263 0.60578455 -1.3118975 -326.77906 0 473600 -326.77906 -326.77906 -0.082341065 -0.18351051 -0.090977449 0.027464764 -326.77906 0 473700 -326.77906 -326.77906 0.01207939 0.22422122 -0.092650027 -0.095333021 -326.77906 0 473800 -326.77906 -326.77906 0.013724472 0.052615161 0.0028512849 -0.014293029 -326.77906 0 473900 -326.77906 -326.77906 0.00027555207 0.00021602617 0.0003601521 0.00025047794 -326.77906 0 474000 -326.77906 -326.77906 4.318068e-06 4.1964841e-06 4.4713088e-06 4.2864112e-06 -326.77906 0 474005 -326.77906 -326.77906 4.3743878e-05 3.8078865e-05 3.9710108e-05 5.344266e-05 -326.77906 0 Loop time of 1.08429 on 1 procs for 741 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.774372457 -326.779064066 -326.779064066 Force two-norm initial, final = 1.15238 9.59629e-08 Force max component initial, final = 1.07292 6.66167e-08 Final line search alpha, max atom move = 1 6.66167e-08 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88515 | 0.88515 | 0.88515 | 0.0 | 81.63 Neigh | 0.064739 | 0.064739 | 0.064739 | 0.0 | 5.97 Comm | 0.036937 | 0.036937 | 0.036937 | 0.0 | 3.41 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.0014215 | 0.0014215 | 0.0014215 | 0.0 | 0.13 Other | | 0.0958 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 93 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474005 -326.64707 -326.64707 250.59257 -307.41608 65.149741 994.04405 -326.64707 0 474100 -326.65283 -326.65283 16.62811 -4.7270481 51.72124 2.8901391 -326.65283 0 474200 -326.65291 -326.65291 -0.97950347 -2.0677487 0.40115577 -1.2719175 -326.65291 0 474300 -326.65291 -326.65291 -0.26464666 0.57177337 -0.98392747 -0.3817859 -326.65291 0 474400 -326.65291 -326.65291 -0.14046682 -0.021978115 -0.17662868 -0.22279366 -326.65291 0 474500 -326.65291 -326.65291 -0.011411873 0.046347473 0.0028278956 -0.083410988 -326.65291 0 474600 -326.65291 -326.65291 0.0065357455 0.010441299 0.0050825502 0.0040833874 -326.65291 0 474700 -326.65291 -326.65291 2.973843e-05 0.00023488289 -0.0002161226 7.0455004e-05 -326.65291 0 474800 -326.65291 -326.65291 -4.6071953e-08 -1.5415835e-08 -8.0566605e-09 -1.1474336e-07 -326.65291 0 474869 -326.65291 -326.65291 1.1062668e-08 1.2441942e-08 -5.6928534e-09 2.6438915e-08 -326.65291 0 Loop time of 1.24664 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 = -326.647070481 -326.65290736 -326.65290736 Force two-norm initial, final = 1.34422 3.77134e-11 Force max component initial, final = 1.23955 3.29639e-11 Final line search alpha, max atom move = 1 3.29639e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0308 | 1.0308 | 1.0308 | 0.0 | 82.69 Neigh | 0.060231 | 0.060231 | 0.060231 | 0.0 | 4.83 Comm | 0.0419 | 0.0419 | 0.0419 | 0.0 | 3.36 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0016575 | 0.0016575 | 0.0016575 | 0.0 | 0.13 Other | | 0.1118 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474869 -326.59284 -326.59284 134.78082 27.595381 -104.49569 481.24277 -326.59284 0 474900 -326.594 -326.594 -15.071455 -9.494925 -32.963642 -2.7557977 -326.594 0 475000 -326.59412 -326.59412 -4.0836592 -7.0626151 -4.8087904 -0.37957209 -326.59412 0 475100 -326.59414 -326.59414 -0.047677525 -0.59192362 -0.16450236 0.6133934 -326.59414 0 475200 -326.59414 -326.59414 -0.25980525 -0.09560942 -0.46451857 -0.21928777 -326.59414 0 475300 -326.59414 -326.59414 0.0064753274 0.019402823 -0.0091093932 0.0091325523 -326.59414 0 475400 -326.59414 -326.59414 3.1373352e-06 1.6524603e-05 5.428164e-06 -1.2540762e-05 -326.59414 0 475500 -326.59414 -326.59414 3.4127702e-06 -1.5956942e-08 4.7769384e-06 5.4773293e-06 -326.59414 0 475600 -326.59414 -326.59414 -2.2625917e-08 -4.2556687e-08 -3.4272457e-08 8.9513908e-09 -326.59414 0 475613 -326.59414 -326.59414 4.5874593e-09 5.911873e-09 6.4807898e-09 1.369715e-09 -326.59414 0 Loop time of 1.09205 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.592840317 -326.594137896 -326.594137896 Force two-norm initial, final = 0.634876 1.65789e-11 Force max component initial, final = 0.600266 8.08538e-12 Final line search alpha, max atom move = 1 8.08538e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89046 | 0.89046 | 0.89046 | 0.0 | 81.54 Neigh | 0.065334 | 0.065334 | 0.065334 | 0.0 | 5.98 Comm | 0.037575 | 0.037575 | 0.037575 | 0.0 | 3.44 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.0014193 | 0.0014193 | 0.0014193 | 0.0 | 0.13 Other | | 0.09704 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475613 -326.45379 -326.45379 234.12872 -339.66342 19.576148 1022.4734 -326.45379 0 475700 -326.45994 -326.45994 24.912859 0.48655953 39.108612 35.143405 -326.45994 0 475800 -326.46002 -326.46002 -1.3303437 0.45199781 -0.65445656 -3.7885723 -326.46002 0 475900 -326.46002 -326.46002 0.11190514 0.37953761 -0.39266197 0.34883979 -326.46002 0 476000 -326.46002 -326.46002 0.031224124 0.064833334 -0.040775207 0.069614245 -326.46002 0 476100 -326.46002 -326.46002 0.092835824 0.069713509 0.099897611 0.10889635 -326.46002 0 476200 -326.46002 -326.46002 0.020552277 0.022894719 0.02223258 0.016529532 -326.46002 0 476211 -326.46002 -326.46002 -0.0034646796 0.016039103 -0.01831456 -0.0081185818 -326.46002 0 Loop time of 0.894153 on 1 procs for 598 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.453785898 -326.460020202 -326.460020202 Force two-norm initial, final = 1.39183 3.26854e-05 Force max component initial, final = 1.27555 2.28522e-05 Final line search alpha, max atom move = 1 2.28522e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71758 | 0.71758 | 0.71758 | 0.0 | 80.25 Neigh | 0.065686 | 0.065686 | 0.065686 | 0.0 | 7.35 Comm | 0.03118 | 0.03118 | 0.03118 | 0.0 | 3.49 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.13 Other | | 0.07831 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 94 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476211 -326.32733 -326.32733 224.2057 -332.75522 28.797294 976.57503 -326.32733 0 476300 -326.33287 -326.33287 -7.8380275 -0.71540099 -1.2059894 -21.592692 -326.33287 0 476400 -326.3329 -326.3329 -7.3809078 -5.3682815 -6.5023353 -10.272107 -326.3329 0 476500 -326.3329 -326.3329 -0.15977179 -0.0597988 -0.045450154 -0.37406643 -326.3329 0 476600 -326.3329 -326.3329 -0.15767003 -0.10744106 -0.29420344 -0.071365581 -326.3329 0 476700 -326.3329 -326.3329 0.00063393036 0.00054915818 0.00063993539 0.00071269752 -326.3329 0 476714 -326.3329 -326.3329 0.00014393846 0.0010989862 -0.00057699236 -9.0178458e-05 -326.3329 0 Loop time of 0.766549 on 1 procs for 503 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.327332441 -326.332898971 -326.332898971 Force two-norm initial, final = 1.33225 2.73357e-06 Force max component initial, final = 1.21864 1.37205e-06 Final line search alpha, max atom move = 1 1.37205e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61148 | 0.61148 | 0.61148 | 0.0 | 79.77 Neigh | 0.060624 | 0.060624 | 0.060624 | 0.0 | 7.91 Comm | 0.026937 | 0.026937 | 0.026937 | 0.0 | 3.51 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.13 Other | | 0.06635 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 87 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476714 -326.21395 -326.21395 186.52104 -337.4826 19.966676 877.07905 -326.21395 0 476800 -326.21831 -326.21831 -10.329288 1.0898803 -6.4764027 -25.601343 -326.21831 0 476900 -326.21838 -326.21838 -1.7714287 -2.3261589 -2.8977069 -0.090420409 -326.21838 0 477000 -326.21838 -326.21838 -0.39592397 -1.6672489 0.14495239 0.3345246 -326.21838 0 477100 -326.21838 -326.21838 0.092523027 0.069953265 0.11004007 0.097575745 -326.21838 0 477200 -326.21838 -326.21838 0.045478909 0.065131532 0.044414613 0.026890581 -326.21838 0 477300 -326.21838 -326.21838 -0.00042421103 0.0029708182 -0.0068225338 0.0025790826 -326.21838 0 477363 -326.21838 -326.21838 0.0018108716 0.0039609476 -0.00017484805 0.0016465153 -326.21838 0 Loop time of 0.972612 on 1 procs for 649 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 = -326.213949831 -326.218377387 -326.218377387 Force two-norm initial, final = 1.21183 8.13305e-06 Force max component initial, final = 1.09478 4.94622e-06 Final line search alpha, max atom move = 1 4.94622e-06 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78083 | 0.78083 | 0.78083 | 0.0 | 80.28 Neigh | 0.071521 | 0.071521 | 0.071521 | 0.0 | 7.35 Comm | 0.034003 | 0.034003 | 0.034003 | 0.0 | 3.50 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.0012529 | 0.0012529 | 0.0012529 | 0.0 | 0.13 Other | | 0.08482 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477363 -326.11823 -326.11823 155.7993 -298.92428 17.352557 748.96961 -326.11823 0 477400 -326.12128 -326.12128 33.138911 55.748462 -47.20026 90.86853 -326.12128 0 477500 -326.12142 -326.12142 0.067686461 0.50700636 0.46994209 -0.77388906 -326.12142 0 477600 -326.12142 -326.12142 -0.83967352 -0.69835709 -0.81392614 -1.0067373 -326.12142 0 477700 -326.12142 -326.12142 -0.035307645 -0.039869073 0.0089357179 -0.074989579 -326.12142 0 477800 -326.12142 -326.12142 -0.00036310187 0.0012624792 -0.00083257721 -0.0015192076 -326.12142 0 477900 -326.12142 -326.12142 -4.4368571e-05 0.00017103358 0.00047033004 -0.00077446934 -326.12142 0 477971 -326.12142 -326.12142 3.0781669e-05 -3.0309724e-05 7.7944384e-05 4.4710346e-05 -326.12142 0 Loop time of 0.880342 on 1 procs for 608 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 = -326.118233529 -326.121421582 -326.121421582 Force two-norm initial, final = 1.03918 1.21467e-07 Force max component initial, final = 0.935095 9.73281e-08 Final line search alpha, max atom move = 1 9.73281e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72904 | 0.72904 | 0.72904 | 0.0 | 82.81 Neigh | 0.042256 | 0.042256 | 0.042256 | 0.0 | 4.80 Comm | 0.029267 | 0.029267 | 0.029267 | 0.0 | 3.32 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.13 Other | | 0.07848 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 60 Dangerous builds = 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 : 477971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477971 -326.04214 -326.04214 137.97594 -215.69873 25.397226 604.22931 -326.04214 0 478000 -326.04405 -326.04405 24.494105 93.749797 19.64486 -39.912343 -326.04405 0 478100 -326.04419 -326.04419 2.5554007 3.2688494 -11.989851 16.387203 -326.04419 0 478200 -326.0442 -326.0442 1.9585366 2.6293506 0.60258784 2.6436712 -326.0442 0 478300 -326.0442 -326.0442 -0.014492121 -0.012829655 0.0031584298 -0.033805137 -326.0442 0 478400 -326.0442 -326.0442 -0.00075619167 -0.00027028684 -8.7674327e-05 -0.0019106139 -326.0442 0 478500 -326.0442 -326.0442 -3.6814121e-06 -1.3384579e-05 -1.0466541e-05 1.2806883e-05 -326.0442 0 478600 -326.0442 -326.0442 -3.5385106e-08 -8.5224318e-08 -6.0050749e-08 3.911975e-08 -326.0442 0 478643 -326.0442 -326.0442 7.2384285e-09 2.4385122e-07 -9.1424213e-09 -2.1299351e-07 -326.0442 0 Loop time of 0.976182 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.042140697 -326.044201104 -326.044201104 Force two-norm initial, final = 0.827691 4.09976e-10 Force max component initial, final = 0.754541 3.04601e-10 Final line search alpha, max atom move = 1 3.04601e-10 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80624 | 0.80624 | 0.80624 | 0.0 | 82.59 Neigh | 0.048949 | 0.048949 | 0.048949 | 0.0 | 5.01 Comm | 0.032722 | 0.032722 | 0.032722 | 0.0 | 3.35 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0012624 | 0.0012624 | 0.0012624 | 0.0 | 0.13 Other | | 0.08682 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478643 -325.98703 -325.98703 100.51761 -155.11394 19.727803 436.93896 -325.98703 0 478700 -325.98808 -325.98808 -2.6833947 30.831886 -16.031968 -22.850103 -325.98808 0 478800 -325.9881 -325.9881 0.41353624 0.010798928 0.98761805 0.24219173 -325.9881 0 478900 -325.9881 -325.9881 0.43988996 0.068214382 0.7232786 0.5281769 -325.9881 0 479000 -325.9881 -325.9881 0.12447993 0.12447216 0.32641559 -0.07744795 -325.9881 0 479100 -325.9881 -325.9881 0.05763821 0.052356696 0.076445921 0.044112014 -325.9881 0 479102 -325.9881 -325.9881 0.00056717631 -0.0086784698 0.0034037182 0.0069762805 -325.9881 0 Loop time of 0.667554 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 = -325.987025371 -325.988102466 -325.988102466 Force two-norm initial, final = 0.598123 2.57647e-05 Force max component initial, final = 0.545734 1.08416e-05 Final line search alpha, max atom move = 1 1.08416e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5514 | 0.5514 | 0.5514 | 0.0 | 82.60 Neigh | 0.03349 | 0.03349 | 0.03349 | 0.0 | 5.02 Comm | 0.022286 | 0.022286 | 0.022286 | 0.0 | 3.34 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.13 Other | | 0.05938 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479102 -325.95426 -325.95426 26.200889 -114.89509 -13.009243 206.507 -325.95426 0 479200 -325.9546 -325.9546 2.2158622 2.9724599 1.3414174 2.3337092 -325.9546 0 479300 -325.9546 -325.9546 -0.61709133 -0.22698581 -1.6900597 0.065771532 -325.9546 0 479400 -325.9546 -325.9546 -0.18466342 -0.48706886 0.016450602 -0.083372006 -325.9546 0 479500 -325.9546 -325.9546 -0.49059207 -0.30975293 -0.86901817 -0.29300512 -325.9546 0 479600 -325.9546 -325.9546 -0.39633085 -0.4661491 -0.16734308 -0.55550036 -325.9546 0 479700 -325.9546 -325.9546 0.0297823 -0.0008155244 0.025250686 0.06491174 -325.9546 0 479800 -325.9546 -325.9546 -0.060010683 -0.070156139 0.06132055 -0.17119646 -325.9546 0 479900 -325.9546 -325.9546 -0.00024283374 -0.0059428476 0.0045289346 0.00068541178 -325.9546 0 480000 -325.9546 -325.9546 7.0936425e-05 8.93043e-05 7.7295549e-05 4.6209426e-05 -325.9546 0 480003 -325.9546 -325.9546 4.9182053e-06 -5.9247095e-05 0.0001153403 -4.133859e-05 -325.9546 0 Loop time of 1.26698 on 1 procs for 901 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.954263987 -325.954598471 -325.954598471 Force two-norm initial, final = 0.307511 1.71237e-07 Force max component initial, final = 0.25796 1.44083e-07 Final line search alpha, max atom move = 1 1.44083e-07 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0815 | 1.0815 | 1.0815 | 0.0 | 85.36 Neigh | 0.02653 | 0.02653 | 0.02653 | 0.0 | 2.09 Comm | 0.040493 | 0.040493 | 0.040493 | 0.0 | 3.20 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.02 Modify | 0.0017219 | 0.0017219 | 0.0017219 | 0.0 | 0.14 Other | | 0.1165 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 38 Dangerous builds = 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 : 480003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480003 -325.94457 -325.94457 -15.705056 -48.324983 -22.101731 23.311546 -325.94457 0 480100 -325.94459 -325.94459 -0.070184112 -0.10338269 -0.054265083 -0.052904562 -325.94459 0 480200 -325.94459 -325.94459 -0.044530202 -0.057537093 -0.046463811 -0.029589701 -325.94459 0 480300 -325.94459 -325.94459 -0.0012390729 -0.00083417706 -0.0038033258 0.00092028404 -325.94459 0 480355 -325.94459 -325.94459 0.00084582411 1.0162051e-05 -0.00045893579 0.0029862461 -325.94459 0 Loop time of 0.490397 on 1 procs for 352 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 = -325.944573686 -325.944593129 -325.944593129 Force two-norm initial, final = 0.0765501 4.5053e-06 Force max component initial, final = 0.0603684 3.73039e-06 Final line search alpha, max atom move = 1 3.73039e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42312 | 0.42312 | 0.42312 | 0.0 | 86.28 Neigh | 0.0055742 | 0.0055742 | 0.0055742 | 0.0 | 1.14 Comm | 0.015374 | 0.015374 | 0.015374 | 0.0 | 3.14 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.14 Other | | 0.04556 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480355 -325.95807 -325.95807 -23.333016 42.754683 -6.1102324 -106.6435 -325.95807 0 480400 -325.95815 -325.95815 -6.2827425 -2.4797501 -3.641768 -12.726709 -325.95815 0 480500 -325.95815 -325.95815 -1.7987056 2.0864478 -3.172568 -4.3099965 -325.95815 0 480600 -325.95815 -325.95815 1.0338146 2.2338543 2.1677552 -1.3001658 -325.95815 0 480700 -325.95815 -325.95815 -0.00069605449 -0.018250795 0.10346824 -0.087305612 -325.95815 0 480800 -325.95815 -325.95815 -0.005729539 -0.0082819609 -0.0016344218 -0.0072722344 -325.95815 0 480900 -325.95815 -325.95815 7.029968e-05 7.9014938e-05 0.00021206383 -8.0179724e-05 -325.95815 0 480929 -325.95815 -325.95815 4.1180442e-05 4.8736792e-05 2.5473562e-05 4.9330972e-05 -325.95815 0 Loop time of 0.806606 on 1 procs for 574 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 = -325.95807288 -325.958153468 -325.958153468 Force two-norm initial, final = 0.149213 1.10248e-07 Force max component initial, final = 0.133219 6.1625e-08 Final line search alpha, max atom move = 1 6.1625e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68688 | 0.68688 | 0.68688 | 0.0 | 85.16 Neigh | 0.018123 | 0.018123 | 0.018123 | 0.0 | 2.25 Comm | 0.026035 | 0.026035 | 0.026035 | 0.0 | 3.23 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.13 Other | | 0.07432 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 26 Dangerous builds = 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 : 480929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480929 -325.99417 -325.99417 -28.998231 148.30658 -5.1064638 -230.19481 -325.99417 0 481000 -325.99455 -325.99455 2.4548264 5.2895167 0.87499521 1.1999674 -325.99455 0 481100 -325.99456 -325.99456 -1.2083789 0.67383723 -3.3206523 -0.97832159 -325.99456 0 481200 -325.99456 -325.99456 -0.16747677 0.058009665 -1.1886354 0.6281954 -325.99456 0 481300 -325.99456 -325.99456 -0.0095465946 -0.056795222 0.0730581 -0.044902662 -325.99456 0 481400 -325.99456 -325.99456 0.019768127 0.015217627 0.021192846 0.02289391 -325.99456 0 481439 -325.99456 -325.99456 0.0042296261 -0.030785255 -0.0025388635 0.046012997 -325.99456 0 Loop time of 0.737528 on 1 procs for 510 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.994170724 -325.994557615 -325.994557615 Force two-norm initial, final = 0.354298 6.98334e-05 Force max component initial, final = 0.287551 5.74802e-05 Final line search alpha, max atom move = 1 5.74802e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61478 | 0.61478 | 0.61478 | 0.0 | 83.36 Neigh | 0.030702 | 0.030702 | 0.030702 | 0.0 | 4.16 Comm | 0.024364 | 0.024364 | 0.024364 | 0.0 | 3.30 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.14 Other | | 0.06649 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 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 : 481439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481439 -326.05277 -326.05277 -101.91091 165.89844 -20.465152 -451.16601 -326.05277 0 481500 -326.05392 -326.05392 -8.9978597 -5.2332316 -2.0207838 -19.739564 -326.05392 0 481600 -326.05398 -326.05398 0.19796385 -0.56429973 -1.1998847 2.3580759 -326.05398 0 481700 -326.05398 -326.05398 0.37786329 -0.92330224 0.86765644 1.1892357 -326.05398 0 481800 -326.05398 -326.05398 0.41408672 0.66089809 1.0903583 -0.50899621 -326.05398 0 481900 -326.05398 -326.05398 -0.035448836 -0.043702302 -0.016357582 -0.046286625 -326.05398 0 481927 -326.05398 -326.05398 0.019855591 0.009929583 0.019072568 0.030564622 -326.05398 0 Loop time of 0.738132 on 1 procs for 488 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.052772397 -326.05398371 -326.05398371 Force two-norm initial, final = 0.620161 5.03479e-05 Force max component initial, final = 0.56355 3.81798e-05 Final line search alpha, max atom move = 1 3.81798e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58635 | 0.58635 | 0.58635 | 0.0 | 79.44 Neigh | 0.061416 | 0.061416 | 0.061416 | 0.0 | 8.32 Comm | 0.025933 | 0.025933 | 0.025933 | 0.0 | 3.51 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.13 Other | | 0.06336 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481927 -326.13302 -326.13302 -104.24262 259.90885 -17.529227 -555.1075 -326.13302 0 482000 -326.13501 -326.13501 5.5532552 9.146783 3.3268793 4.1861032 -326.13501 0 482100 -326.13505 -326.13505 0.60045436 -1.951237 -0.50590877 4.2585089 -326.13505 0 482200 -326.13506 -326.13506 -1.0012751 -0.29987749 -1.6439758 -1.059972 -326.13506 0 482300 -326.13506 -326.13506 0.38743584 0.52750372 0.47414939 0.1606544 -326.13506 0 482400 -326.13506 -326.13506 0.03232457 0.0068505323 0.05435666 0.035766518 -326.13506 0 482500 -326.13506 -326.13506 -0.015519255 -0.12345245 -0.085797287 0.16269197 -326.13506 0 482600 -326.13506 -326.13506 0.00092411284 0.0048493655 -0.0025980674 0.0005210404 -326.13506 0 482700 -326.13506 -326.13506 -0.0020228791 -0.0027564863 -0.0010379683 -0.0022741827 -326.13506 0 482796 -326.13506 -326.13506 -1.6300503e-07 -4.2675594e-06 -3.7190757e-06 7.49762e-06 -326.13506 0 Loop time of 1.26073 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.133020634 -326.135058693 -326.135058693 Force two-norm initial, final = 0.791872 1.20991e-08 Force max component initial, final = 0.693285 9.36466e-09 Final line search alpha, max atom move = 1 9.36466e-09 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.053 | 1.053 | 1.053 | 0.0 | 83.52 Neigh | 0.052011 | 0.052011 | 0.052011 | 0.0 | 4.13 Comm | 0.041397 | 0.041397 | 0.041397 | 0.0 | 3.28 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.02 Modify | 0.0016501 | 0.0016501 | 0.0016501 | 0.0 | 0.13 Other | | 0.1124 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482796 -326.23241 -326.23241 -135.40157 323.92394 -5.1319809 -724.99666 -326.23241 0 482800 -326.23416 -326.23416 599.59722 671.95021 604.09737 522.74409 -326.23416 0 482900 -326.23584 -326.23584 -24.156802 -4.3154786 -48.958174 -19.196753 -326.23584 0 483000 -326.23587 -326.23587 -1.020267 -4.7776851 0.18676817 1.5301159 -326.23587 0 483100 -326.23587 -326.23587 0.14694349 -1.5576017 1.0873299 0.9111022 -326.23587 0 483200 -326.23588 -326.23588 0.62256875 0.092171743 0.48074105 1.2947934 -326.23588 0 483300 -326.23588 -326.23588 0.46944156 0.009791165 0.41304357 0.98548995 -326.23588 0 483400 -326.23588 -326.23588 0.011216193 8.3395323e-06 0.0038350968 0.029805142 -326.23588 0 483455 -326.23588 -326.23588 0.002614248 0.0042435205 0.0045341248 -0.0009349014 -326.23588 0 Loop time of 0.987898 on 1 procs for 659 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.232409546 -326.235875042 -326.235875042 Force two-norm initial, final = 1.02193 7.94459e-06 Force max component initial, final = 0.905324 5.66111e-06 Final line search alpha, max atom move = 1 5.66111e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79245 | 0.79245 | 0.79245 | 0.0 | 80.22 Neigh | 0.074295 | 0.074295 | 0.074295 | 0.0 | 7.52 Comm | 0.034264 | 0.034264 | 0.034264 | 0.0 | 3.47 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0012653 | 0.0012653 | 0.0012653 | 0.0 | 0.13 Other | | 0.08542 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483455 -326.34901 -326.34901 -195.26502 342.23869 -79.780471 -848.25328 -326.34901 0 483500 -326.3533 -326.3533 17.111843 -59.349072 21.802897 88.881703 -326.3533 0 483600 -326.35362 -326.35362 -0.71403919 5.3829015 -4.4564621 -3.0685569 -326.35362 0 483700 -326.35363 -326.35363 -0.64164549 -2.9912433 1.0972595 -0.030952607 -326.35363 0 483800 -326.35363 -326.35363 1.0661308 1.5957073 1.098789 0.50389612 -326.35363 0 483900 -326.35363 -326.35363 -0.011779886 -0.0087777454 -0.0073932208 -0.019168691 -326.35363 0 483917 -326.35363 -326.35363 0.016817537 0.053319732 -0.041552092 0.038684972 -326.35363 0 Loop time of 0.71827 on 1 procs for 462 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.349008958 -326.353629412 -326.353629412 Force two-norm initial, final = 1.1827 9.90498e-05 Force max component initial, final = 1.05899 6.65337e-05 Final line search alpha, max atom move = 1 6.65337e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55823 | 0.55823 | 0.55823 | 0.0 | 77.72 Neigh | 0.072534 | 0.072534 | 0.072534 | 0.0 | 10.10 Comm | 0.026087 | 0.026087 | 0.026087 | 0.0 | 3.63 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.12 Other | | 0.06037 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483917 -326.47853 -326.47853 -179.7499 361.30779 -25.172353 -875.38513 -326.47853 0 484000 -326.48361 -326.48361 -26.435684 -9.8473538 -71.676759 2.2170609 -326.48361 0 484100 -326.4837 -326.4837 2.4188023 4.9995422 -0.31841339 2.575278 -326.4837 0 484200 -326.4837 -326.4837 2.710344 3.9068061 4.2395155 -0.015289596 -326.4837 0 484300 -326.4837 -326.4837 -0.0012421711 9.0241625e-05 -0.001979716 -0.0018370388 -326.4837 0 484348 -326.4837 -326.4837 -0.00028053278 -0.0001877071 -0.0002059232 -0.00044796805 -326.4837 0 Loop time of 0.680494 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 = -326.47852527 -326.483701339 -326.483701339 Force two-norm initial, final = 1.22379 2.6962e-06 Force max component initial, final = 1.09254 5.68462e-07 Final line search alpha, max atom move = 1 5.68462e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51947 | 0.51947 | 0.51947 | 0.0 | 76.34 Neigh | 0.078505 | 0.078505 | 0.078505 | 0.0 | 11.54 Comm | 0.025155 | 0.025155 | 0.025155 | 0.0 | 3.70 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.12 Other | | 0.05642 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484348 -326.61414 -326.61414 -187.08227 359.90408 -15.098907 -906.05199 -326.61414 0 484400 -326.61954 -326.61954 -71.334233 -120.99171 -85.016435 -7.9945564 -326.61954 0 484500 -326.61981 -326.61981 -2.7351029 -2.8537239 -2.3275879 -3.0239969 -326.61981 0 484600 -326.61982 -326.61982 0.5519157 0.80985587 0.84064161 0.0052496142 -326.61982 0 484700 -326.61982 -326.61982 -0.076631977 0.044861439 -0.0071383 -0.26761907 -326.61982 0 484800 -326.61982 -326.61982 -0.0082203977 -0.0077164748 -0.0084214368 -0.0085232816 -326.61982 0 484860 -326.61982 -326.61982 -0.025757419 -0.026464471 -0.044224542 -0.0065832444 -326.61982 0 Loop time of 0.77265 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.614137352 -326.619818111 -326.619818111 Force two-norm initial, final = 1.26033 6.50732e-05 Force max component initial, final = 1.13054 5.51733e-05 Final line search alpha, max atom move = 1 5.51733e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61684 | 0.61684 | 0.61684 | 0.0 | 79.83 Neigh | 0.06122 | 0.06122 | 0.06122 | 0.0 | 7.92 Comm | 0.026984 | 0.026984 | 0.026984 | 0.0 | 3.49 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.13 Other | | 0.06646 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 88 Dangerous builds = 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 : 484860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484860 -326.74868 -326.74868 -249.97362 235.75212 -2.1298355 -983.54316 -326.74868 0 484900 -326.75462 -326.75462 -6.2074566 -5.2245904 -46.66518 33.2674 -326.75462 0 485000 -326.75484 -326.75484 11.047256 -3.9427368 18.213981 18.870523 -326.75484 0 485100 -326.75486 -326.75486 1.8339542 -0.13438383 1.9822072 3.6540393 -326.75486 0 485200 -326.75486 -326.75486 0.87688153 -0.84465916 2.49392 0.98138376 -326.75486 0 485300 -326.75486 -326.75486 0.0017406634 0.011389816 0.017572554 -0.02374038 -326.75486 0 485338 -326.75486 -326.75486 0.001251288 0.00094357776 0.0010826191 0.0017276671 -326.75486 0 Loop time of 0.742988 on 1 procs for 478 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.748679579 -326.754859632 -326.754859632 Force two-norm initial, final = 1.30492 5.18195e-06 Force max component initial, final = 1.22692 2.1555e-06 Final line search alpha, max atom move = 1 2.1555e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57592 | 0.57592 | 0.57592 | 0.0 | 77.51 Neigh | 0.076505 | 0.076505 | 0.076505 | 0.0 | 10.30 Comm | 0.026824 | 0.026824 | 0.026824 | 0.0 | 3.61 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.13 Other | | 0.06265 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485338 -326.87427 -326.87427 -248.99808 143.69962 20.453975 -911.14785 -326.87427 0 485400 -326.87949 -326.87949 71.211708 122.99165 63.068002 27.575471 -326.87949 0 485500 -326.87964 -326.87964 -4.9346519 -7.3029073 -4.92853 -2.5725185 -326.87964 0 485600 -326.87964 -326.87964 -0.065019043 -0.085771323 -0.55702627 0.44774047 -326.87964 0 485700 -326.87965 -326.87965 -0.03434345 -0.012770337 0.038011178 -0.12827119 -326.87965 0 485765 -326.87965 -326.87965 0.0011525499 0.0037032288 -0.0013233408 0.0010777618 -326.87965 0 Loop time of 0.677144 on 1 procs for 427 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.874267125 -326.879645167 -326.879645167 Force two-norm initial, final = 1.19176 7.36002e-06 Force max component initial, final = 1.13627 4.6161e-06 Final line search alpha, max atom move = 1 4.6161e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5147 | 0.5147 | 0.5147 | 0.0 | 76.01 Neigh | 0.080579 | 0.080579 | 0.080579 | 0.0 | 11.90 Comm | 0.025111 | 0.025111 | 0.025111 | 0.0 | 3.71 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.13 Other | | 0.05577 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485765 -326.9818 -326.9818 -186.04331 156.55416 4.1700199 -718.85411 -326.9818 0 485800 -326.98514 -326.98514 17.347637 -0.2868791 3.2399825 49.089807 -326.98514 0 485900 -326.98538 -326.98538 0.37593686 6.1346472 0.81828064 -5.8251172 -326.98538 0 486000 -326.98539 -326.98539 -0.24506377 -0.40791658 0.02241264 -0.34968737 -326.98539 0 486100 -326.98539 -326.98539 -0.02095927 -0.073202068 0.094902618 -0.08457836 -326.98539 0 486200 -326.98539 -326.98539 5.4166745e-05 0.00041524833 -0.0041639451 0.003911197 -326.98539 0 486287 -326.98539 -326.98539 -2.5303686e-06 -0.0001323642 -9.78962e-05 0.00022266929 -326.98539 0 Loop time of 0.787689 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 = -326.981796962 -326.985386874 -326.985386874 Force two-norm initial, final = 0.952861 3.47766e-07 Force max component initial, final = 0.896207 2.77641e-07 Final line search alpha, max atom move = 1 2.77641e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62947 | 0.62947 | 0.62947 | 0.0 | 79.91 Neigh | 0.061663 | 0.061663 | 0.061663 | 0.0 | 7.83 Comm | 0.027654 | 0.027654 | 0.027654 | 0.0 | 3.51 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.13 Other | | 0.06774 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 89 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486287 -327.06035 -327.06035 -158.46989 7.4236307 74.146309 -556.9796 -327.06035 0 486300 -327.06187 -327.06187 -36.518595 -15.456492 -115.31234 21.213049 -327.06187 0 486400 -327.06234 -327.06234 -0.74510305 -0.94628524 -3.1614826 1.8724587 -327.06234 0 486500 -327.06234 -327.06234 -0.17775549 -1.1998886 -0.27237236 0.93899455 -327.06234 0 486600 -327.06234 -327.06234 0.14339673 0.15054239 0.16778996 0.11185785 -327.06234 0 486670 -327.06234 -327.06234 -0.064466659 -0.037546183 -0.098470846 -0.057382949 -327.06234 0 Loop time of 0.593783 on 1 procs for 383 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.060354498 -327.06234085 -327.06234085 Force two-norm initial, final = 0.725352 0.000149861 Force max component initial, final = 0.694249 0.000122714 Final line search alpha, max atom move = 1 0.000122714 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46126 | 0.46126 | 0.46126 | 0.0 | 77.68 Neigh | 0.060706 | 0.060706 | 0.060706 | 0.0 | 10.22 Comm | 0.021332 | 0.021332 | 0.021332 | 0.0 | 3.59 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.13 Other | | 0.04963 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486670 -327.10178 -327.10178 -134.51751 -186.60475 103.55892 -320.5067 -327.10178 0 486700 -327.1024 -327.1024 -21.27095 -10.885462 -31.959448 -20.967938 -327.1024 0 486800 -327.10247 -327.10247 -5.5593978 -6.948487 -2.9974325 -6.7322739 -327.10247 0 486900 -327.10247 -327.10247 -0.12251499 -0.17464263 -0.19810335 0.0052010077 -327.10247 0 487000 -327.10247 -327.10247 -0.26883793 -0.19987178 -0.50275623 -0.10388578 -327.10247 0 487100 -327.10247 -327.10247 -0.032848944 -0.13629711 -0.0014841925 0.039234467 -327.10247 0 487200 -327.10247 -327.10247 -0.00037881057 -0.00063388622 5.460906e-05 -0.00055715456 -327.10247 0 487215 -327.10247 -327.10247 5.0198993e-06 1.4565486e-05 5.7630873e-05 -5.7136661e-05 -327.10247 0 Loop time of 0.787615 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.101776856 -327.102467686 -327.102467686 Force two-norm initial, final = 0.491618 2.29921e-07 Force max component initial, final = 0.399428 7.18054e-08 Final line search alpha, max atom move = 1 7.18054e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65549 | 0.65549 | 0.65549 | 0.0 | 83.22 Neigh | 0.03471 | 0.03471 | 0.03471 | 0.0 | 4.41 Comm | 0.026011 | 0.026011 | 0.026011 | 0.0 | 3.30 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.13 Other | | 0.07018 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 50 Dangerous builds = 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 : 487215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487215 -327.10253 -327.10253 -2.6570964 -174.49433 157.01625 9.5067946 -327.10253 0 487300 -327.10259 -327.10259 0.85913044 -1.6377062 2.4630539 1.7520437 -327.10259 0 487400 -327.10259 -327.10259 1.0936314 0.47853229 0.72929852 2.0730634 -327.10259 0 487500 -327.10259 -327.10259 0.66898814 1.4773148 -0.84774967 1.3773993 -327.10259 0 487600 -327.10259 -327.10259 0.8406085 0.399385 1.6042174 0.51822314 -327.10259 0 487700 -327.10259 -327.10259 -0.0041444714 -0.052655838 -0.079123086 0.11934551 -327.10259 0 487800 -327.10259 -327.10259 -0.043926676 -0.046914888 -0.05562199 -0.029243151 -327.10259 0 487859 -327.10259 -327.10259 0.019539214 0.018398673 0.015274559 0.02494441 -327.10259 0 Loop time of 0.906914 on 1 procs for 644 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.102525042 -327.102591936 -327.102591936 Force two-norm initial, final = 0.294097 5.42711e-05 Force max component initial, final = 0.217431 3.10821e-05 Final line search alpha, max atom move = 1 3.10821e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7795 | 0.7795 | 0.7795 | 0.0 | 85.95 Neigh | 0.014179 | 0.014179 | 0.014179 | 0.0 | 1.56 Comm | 0.028609 | 0.028609 | 0.028609 | 0.0 | 3.15 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0012398 | 0.0012398 | 0.0012398 | 0.0 | 0.14 Other | | 0.08321 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487859 -327.0648 -327.0648 93.016263 -186.10724 187.51425 277.64177 -327.0648 0 487900 -327.06535 -327.06535 -2.1678171 -1.4299946 -1.9057341 -3.1677226 -327.06535 0 488000 -327.06539 -327.06539 0.67551206 0.99785039 0.79015691 0.23852886 -327.06539 0 488100 -327.06539 -327.06539 -0.43371181 -1.1233131 0.15802342 -0.33584574 -327.06539 0 488200 -327.06539 -327.06539 0.15547093 0.50215396 -0.25780241 0.22206123 -327.06539 0 488300 -327.06539 -327.06539 0.0060616279 -0.0046475667 0.064722413 -0.041889962 -327.06539 0 488400 -327.06539 -327.06539 0.00010579898 -0.00013238204 0.00096293653 -0.00051315755 -327.06539 0 488481 -327.06539 -327.06539 -3.2888817e-06 -4.4754354e-06 -2.9018072e-06 -2.4894025e-06 -327.06539 0 Loop time of 0.897762 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 = -327.064801361 -327.065391838 -327.065391838 Force two-norm initial, final = 0.488928 9.10972e-09 Force max component initial, final = 0.345959 5.57814e-09 Final line search alpha, max atom move = 1 5.57814e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75212 | 0.75212 | 0.75212 | 0.0 | 83.78 Neigh | 0.033646 | 0.033646 | 0.033646 | 0.0 | 3.75 Comm | 0.029603 | 0.029603 | 0.029603 | 0.0 | 3.30 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0012522 | 0.0012522 | 0.0012522 | 0.0 | 0.14 Other | | 0.08096 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488481 -326.9972 -326.9972 142.84091 -347.19865 288.29107 487.4303 -326.9972 0 488500 -326.99867 -326.99867 29.951342 48.776531 14.362357 26.715138 -326.99867 0 488600 -326.99888 -326.99888 4.3362017 1.0193696 5.5916884 6.3975472 -326.99888 0 488700 -326.99889 -326.99889 0.24789812 2.2119233 -0.71464214 -0.75358682 -326.99889 0 488800 -326.99889 -326.99889 0.25752988 0.32931068 0.31859299 0.12468597 -326.99889 0 488886 -326.99889 -326.99889 1.3119431e-05 -0.00085095206 0.00037623264 0.00051407771 -326.99889 0 Loop time of 0.619684 on 1 procs for 405 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.997200505 -326.998889976 -326.998889976 Force two-norm initial, final = 0.846801 1.44106e-06 Force max component initial, final = 0.607427 1.0609e-06 Final line search alpha, max atom move = 1 1.0609e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49471 | 0.49471 | 0.49471 | 0.0 | 79.83 Neigh | 0.04909 | 0.04909 | 0.04909 | 0.0 | 7.92 Comm | 0.021602 | 0.021602 | 0.021602 | 0.0 | 3.49 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.13 Other | | 0.05332 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488886 -326.90934 -326.90934 145.38654 -393.45414 208.70166 620.91208 -326.90934 0 488900 -326.9115 -326.9115 -26.044101 -10.921691 -35.651964 -31.558649 -326.9115 0 489000 -326.91191 -326.91191 8.1952844 2.3381329 13.470346 8.7773749 -326.91191 0 489100 -326.91192 -326.91192 1.380888 1.0943294 -0.13657209 3.1849068 -326.91192 0 489200 -326.91192 -326.91192 0.87229039 0.96158166 -0.094477203 1.7497667 -326.91192 0 489300 -326.91192 -326.91192 0.64884961 0.39094669 -0.65061111 2.2062133 -326.91192 0 489400 -326.91192 -326.91192 0.33362043 0.81031428 0.5216266 -0.33107957 -326.91192 0 489500 -326.91192 -326.91192 -0.18822094 -0.50650133 -0.013720518 -0.044440959 -326.91192 0 489600 -326.91192 -326.91192 0.044493399 0.30820597 -0.22781588 0.0530901 -326.91192 0 489700 -326.91192 -326.91192 0.00012789389 0.00051623059 0.0013097843 -0.0014423332 -326.91192 0 489707 -326.91192 -326.91192 -0.00064991401 0.0011808994 -0.0020766865 -0.001053955 -326.91192 0 Loop time of 1.17503 on 1 procs for 821 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.90933935 -326.911921905 -326.911921905 Force two-norm initial, final = 0.978524 3.39657e-06 Force max component initial, final = 0.773886 2.58829e-06 Final line search alpha, max atom move = 1 2.58829e-06 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99249 | 0.99249 | 0.99249 | 0.0 | 84.47 Neigh | 0.036407 | 0.036407 | 0.036407 | 0.0 | 3.10 Comm | 0.038019 | 0.038019 | 0.038019 | 0.0 | 3.24 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.02 Modify | 0.0015941 | 0.0015941 | 0.0015941 | 0.0 | 0.14 Other | | 0.1063 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 52 Dangerous builds = 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 : 489707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489707 -326.81186 -326.81186 198.36091 -365.62166 251.69813 709.00626 -326.81186 0 489800 -326.81508 -326.81508 1.6081417 0.81072308 0.8977008 3.1160011 -326.81508 0 489900 -326.81511 -326.81511 -0.067066609 -3.1876843 0.15706496 2.8294195 -326.81511 0 490000 -326.81511 -326.81511 0.35187027 0.16277573 0.66129785 0.23153723 -326.81511 0 490100 -326.81511 -326.81511 0.26522709 0.42469475 -0.24376692 0.61475345 -326.81511 0 490200 -326.81511 -326.81511 -0.015710034 -0.024067191 0.0013461108 -0.024409021 -326.81511 0 490300 -326.81511 -326.81511 -0.00054627306 -0.002769852 -0.00770023 0.0088312628 -326.81511 0 490400 -326.81511 -326.81511 0.0014787126 0.003296222 0.00074175315 0.00039816258 -326.81511 0 490476 -326.81511 -326.81511 3.5639e-05 4.1036224e-05 2.6657402e-05 3.9223373e-05 -326.81511 0 Loop time of 1.13518 on 1 procs for 769 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.811862178 -326.815109193 -326.815109193 Force two-norm initial, final = 1.07329 1.16897e-07 Force max component initial, final = 0.883823 5.11792e-08 Final line search alpha, max atom move = 1 5.11792e-08 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92489 | 0.92489 | 0.92489 | 0.0 | 81.48 Neigh | 0.071145 | 0.071145 | 0.071145 | 0.0 | 6.27 Comm | 0.038443 | 0.038443 | 0.038443 | 0.0 | 3.39 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0014589 | 0.0014589 | 0.0014589 | 0.0 | 0.13 Other | | 0.09905 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490476 -326.71526 -326.71526 233.33846 -357.51669 256.89628 800.6358 -326.71526 0 490500 -326.71854 -326.71854 9.7159043 9.6622566 9.4589074 10.026549 -326.71854 0 490600 -326.71889 -326.71889 10.387926 14.468252 8.8978268 7.7977003 -326.71889 0 490700 -326.71891 -326.71891 0.85825222 0.96218685 -1.2696365 2.8822063 -326.71891 0 490800 -326.71891 -326.71891 1.1263571 2.03083 1.0957359 0.25250542 -326.71891 0 490900 -326.71891 -326.71891 0.35010951 1.6914439 -0.8853863 0.24427089 -326.71891 0 491000 -326.71891 -326.71891 -0.17694879 -0.21484822 -0.22905855 -0.086939591 -326.71891 0 491100 -326.71891 -326.71891 0.053780683 -0.019266578 0.025506497 0.15510213 -326.71891 0 491200 -326.71891 -326.71891 -0.060728492 -0.072015991 -0.059169345 -0.05100014 -326.71891 0 491228 -326.71891 -326.71891 0.0040366479 -0.018891868 0.0056414054 0.025360406 -326.71891 0 Loop time of 1.10673 on 1 procs for 752 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.715264714 -326.718908121 -326.718908121 Force two-norm initial, final = 1.16843 4.04504e-05 Force max component initial, final = 0.998261 3.16181e-05 Final line search alpha, max atom move = 1 3.16181e-05 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90433 | 0.90433 | 0.90433 | 0.0 | 81.71 Neigh | 0.065641 | 0.065641 | 0.065641 | 0.0 | 5.93 Comm | 0.037847 | 0.037847 | 0.037847 | 0.0 | 3.42 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.0014124 | 0.0014124 | 0.0014124 | 0.0 | 0.13 Other | | 0.09725 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491228 -326.62777 -326.62777 186.34242 -318.03345 180.16074 696.89996 -326.62777 0 491300 -326.63057 -326.63057 7.3198275 28.341491 -6.865484 0.48347587 -326.63057 0 491400 -326.63063 -326.63063 -0.24475662 -0.83316722 0.32619685 -0.22729949 -326.63063 0 491500 -326.63063 -326.63063 0.17815016 0.61564864 -0.45008256 0.36888439 -326.63063 0 491596 -326.63063 -326.63063 -0.0024115422 -0.0035514818 -0.011352883 0.0076697382 -326.63063 0 Loop time of 0.562246 on 1 procs for 368 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 = -326.627772797 -326.630630188 -326.630630188 Force two-norm initial, final = 1.00917 4.14428e-05 Force max component initial, final = 0.869172 1.41606e-05 Final line search alpha, max atom move = 1 1.41606e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44269 | 0.44269 | 0.44269 | 0.0 | 78.74 Neigh | 0.050603 | 0.050603 | 0.050603 | 0.0 | 9.00 Comm | 0.020021 | 0.020021 | 0.020021 | 0.0 | 3.56 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.12 Other | | 0.04814 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 491596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491596 -326.5528 -326.5528 131.52585 -288.54147 127.08282 556.0362 -326.5528 0 491600 -326.55404 -326.55404 -57.346248 19.543045 -300.4679 108.88611 -326.55404 0 491700 -326.55471 -326.55471 -6.9417904 -12.05353 4.7990677 -13.570909 -326.55471 0 491800 -326.55472 -326.55472 -0.09066604 0.25189659 0.40659314 -0.93048785 -326.55472 0 491900 -326.55472 -326.55472 0.35701614 0.84574242 0.012741876 0.21256412 -326.55472 0 492000 -326.55472 -326.55472 -0.013706452 -0.020694166 -0.011736612 -0.0086885769 -326.55472 0 492077 -326.55472 -326.55472 0.0017646959 -0.001129309 -0.0046983673 0.011121764 -326.55472 0 Loop time of 0.717754 on 1 procs for 481 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 = -326.552797242 -326.55471868 -326.55471868 Force two-norm initial, final = 0.821268 1.53549e-05 Force max component initial, final = 0.693634 1.38729e-05 Final line search alpha, max atom move = 1 1.38729e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58295 | 0.58295 | 0.58295 | 0.0 | 81.22 Neigh | 0.046195 | 0.046195 | 0.046195 | 0.0 | 6.44 Comm | 0.024617 | 0.024617 | 0.024617 | 0.0 | 3.43 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.13 Other | | 0.06292 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 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 : 492077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492077 -326.49399 -326.49399 69.718379 -280.49804 66.311901 423.34128 -326.49399 0 492100 -326.49496 -326.49496 15.16355 -1.3120375 64.017702 -17.215014 -326.49496 0 492200 -326.4951 -326.4951 -7.1854659 -9.9497317 -1.632669 -9.9739969 -326.4951 0 492300 -326.4951 -326.4951 -0.44380845 -0.43155705 -0.60432057 -0.29554775 -326.4951 0 492400 -326.4951 -326.4951 -0.4999831 -0.96907129 -0.280011 -0.25086701 -326.4951 0 492500 -326.4951 -326.4951 -0.027481439 -0.048097728 -0.020607782 -0.013738808 -326.4951 0 492536 -326.4951 -326.4951 -0.00044693155 -0.0010268421 -0.00020159356 -0.00011235896 -326.4951 0 Loop time of 0.68802 on 1 procs for 459 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.493987368 -326.495102811 -326.495102811 Force two-norm initial, final = 0.656097 5.08005e-06 Force max component initial, final = 0.528185 1.28146e-06 Final line search alpha, max atom move = 1 1.28146e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55203 | 0.55203 | 0.55203 | 0.0 | 80.23 Neigh | 0.050626 | 0.050626 | 0.050626 | 0.0 | 7.36 Comm | 0.024026 | 0.024026 | 0.024026 | 0.0 | 3.49 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.13 Other | | 0.0603 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 72 Dangerous builds = 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 : 492536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492536 -326.4543 -326.4543 70.112762 -148.8502 62.870231 296.31825 -326.4543 0 492600 -326.45483 -326.45483 1.5928069 1.5552236 1.1155208 2.1076763 -326.45483 0 492700 -326.45484 -326.45484 2.0108655 2.7944154 2.1816512 1.0565299 -326.45484 0 492800 -326.45484 -326.45484 1.3945208 -1.3758771 2.170092 3.3893476 -326.45484 0 492900 -326.45484 -326.45484 0.60637138 -0.16637471 2.5704556 -0.58496671 -326.45484 0 493000 -326.45484 -326.45484 -0.16852266 0.17135689 -0.56033916 -0.11658571 -326.45484 0 493089 -326.45484 -326.45484 0.0032840652 0.0052206076 0.0073468097 -0.0027152219 -326.45484 0 Loop time of 0.796192 on 1 procs for 553 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 = -326.454296652 -326.45483987 -326.45483987 Force two-norm initial, final = 0.43376 2.30218e-05 Force max component initial, final = 0.369737 9.16755e-06 Final line search alpha, max atom move = 1 9.16755e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66558 | 0.66558 | 0.66558 | 0.0 | 83.60 Neigh | 0.030688 | 0.030688 | 0.030688 | 0.0 | 3.85 Comm | 0.026349 | 0.026349 | 0.026349 | 0.0 | 3.31 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.14 Other | | 0.07234 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 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 : 493089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493089 -326.4346 -326.4346 35.578824 -68.816241 30.746256 144.80646 -326.4346 0 493100 -326.43471 -326.43471 -5.5680113 -4.4588207 -3.447715 -8.7974983 -326.43471 0 493200 -326.43474 -326.43474 -1.385773 1.2374361 -6.5043068 1.1095519 -326.43474 0 493300 -326.43474 -326.43474 0.15679312 0.45645648 0.057231806 -0.043308927 -326.43474 0 493400 -326.43474 -326.43474 0.047079514 0.053775749 -0.039568098 0.12703089 -326.43474 0 493500 -326.43474 -326.43474 0.0052952676 0.033727358 0.023257434 -0.041098989 -326.43474 0 493600 -326.43474 -326.43474 0.0012845134 -0.0011234167 0.00073009483 0.0042468621 -326.43474 0 493700 -326.43474 -326.43474 9.033197e-05 7.9023194e-05 0.00024561929 -5.3646572e-05 -326.43474 0 493800 -326.43474 -326.43474 6.4765621e-07 6.7184565e-07 6.392602e-07 6.3186278e-07 -326.43474 0 493857 -326.43474 -326.43474 -1.9689911e-07 -5.0216182e-07 1.3046753e-07 -2.1900304e-07 -326.43474 0 Loop time of 1.08146 on 1 procs for 768 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 = -326.43460015 -326.434736388 -326.434736388 Force two-norm initial, final = 0.210156 8.54783e-10 Force max component initial, final = 0.180701 6.26687e-10 Final line search alpha, max atom move = 1 6.26687e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92534 | 0.92534 | 0.92534 | 0.0 | 85.56 Neigh | 0.019612 | 0.019612 | 0.019612 | 0.0 | 1.81 Comm | 0.034572 | 0.034572 | 0.034572 | 0.0 | 3.20 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.0015001 | 0.0015001 | 0.0015001 | 0.0 | 0.14 Other | | 0.1002 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 28 Dangerous builds = 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 : 493857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493857 -326.43547 -326.43547 0.059783766 12.382194 -1.3877534 -10.815089 -326.43547 0 493900 -326.43549 -326.43549 -0.34604426 -0.98463826 -0.49468988 0.44119538 -326.43549 0 494000 -326.43549 -326.43549 0.12159259 -0.3248138 0.37689613 0.31269545 -326.43549 0 494100 -326.43549 -326.43549 0.24708585 0.12166892 0.72789938 -0.10831076 -326.43549 0 494200 -326.43549 -326.43549 0.4257782 0.99357695 0.46553146 -0.1817738 -326.43549 0 494300 -326.43549 -326.43549 0.0015231695 0.012316761 -0.020227767 0.012480515 -326.43549 0 494400 -326.43549 -326.43549 4.955335e-05 -7.3627483e-06 0.00042104276 -0.00026501997 -326.43549 0 494463 -326.43549 -326.43549 -1.3263975e-05 1.2360079e-06 -2.4380819e-05 -1.6647115e-05 -326.43549 0 Loop time of 0.8373 on 1 procs for 606 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.435474815 -326.435487688 -326.435487688 Force two-norm initial, final = 0.0262226 4.65864e-08 Force max component initial, final = 0.0154522 3.04257e-08 Final line search alpha, max atom move = 1 3.04257e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72674 | 0.72674 | 0.72674 | 0.0 | 86.80 Neigh | 0.0041828 | 0.0041828 | 0.0041828 | 0.0 | 0.50 Comm | 0.026269 | 0.026269 | 0.026269 | 0.0 | 3.14 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.14 Other | | 0.07876 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 494463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494463 -326.4578 -326.4578 -37.102855 110.16083 -53.536226 -167.93317 -326.4578 0 494500 -326.45799 -326.45799 -5.3840091 -21.630683 -4.1956884 9.6743445 -326.45799 0 494600 -326.458 -326.458 0.38815587 0.68583876 0.64350909 -0.16488024 -326.458 0 494700 -326.458 -326.458 0.2827751 -0.36413515 0.38142579 0.83103467 -326.458 0 494800 -326.458 -326.458 0.047425719 0.20652177 0.069564785 -0.1338094 -326.458 0 494900 -326.458 -326.458 -0.011146869 -0.0089230603 0.005252442 -0.029769988 -326.458 0 494952 -326.458 -326.458 -0.0017722742 -0.00092854496 -0.0010174937 -0.0033707838 -326.458 0 Loop time of 0.685813 on 1 procs for 489 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.457803319 -326.45799748 -326.45799748 Force two-norm initial, final = 0.266538 4.72103e-06 Force max component initial, final = 0.209569 4.20661e-06 Final line search alpha, max atom move = 1 4.20661e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58569 | 0.58569 | 0.58569 | 0.0 | 85.40 Neigh | 0.013874 | 0.013874 | 0.013874 | 0.0 | 2.02 Comm | 0.021962 | 0.021962 | 0.021962 | 0.0 | 3.20 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.14 Other | | 0.06322 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494952 -326.50156 -326.50156 -57.086809 213.46463 -72.360641 -312.36442 -326.50156 0 495000 -326.50216 -326.50216 -1.9857189 -2.5024189 3.340505 -6.7952427 -326.50216 0 495100 -326.50218 -326.50218 5.6520556 10.552838 2.8770174 3.5263116 -326.50218 0 495200 -326.50218 -326.50218 1.1597208 0.073115622 2.1248897 1.281157 -326.50218 0 495300 -326.50218 -326.50218 0.57891393 -0.085064335 0.8485813 0.97322483 -326.50218 0 495400 -326.50218 -326.50218 0.12756609 0.11341656 0.096492416 0.17278931 -326.50218 0 495500 -326.50218 -326.50218 0.00049911758 0.013718943 0.031203545 -0.043425135 -326.50218 0 495600 -326.50218 -326.50218 -0.0077982042 0.006901432 -0.010866869 -0.019429176 -326.50218 0 495700 -326.50218 -326.50218 -1.2393144e-06 0.00034104202 -0.0005123702 0.00016761023 -326.50218 0 495800 -326.50218 -326.50218 6.1284552e-06 4.337229e-06 -7.5075672e-05 8.9123809e-05 -326.50218 0 495900 -326.50218 -326.50218 -2.2946069e-07 -2.3903563e-07 -8.465971e-08 -3.6468671e-07 -326.50218 0 496000 -326.50218 -326.50218 5.8303717e-09 1.7455152e-09 1.04588e-09 1.469972e-08 -326.50218 0 496033 -326.50218 -326.50218 5.4185202e-10 7.7989443e-10 -1.7414835e-10 1.01981e-09 -326.50218 0 Loop time of 1.52467 on 1 procs for 1081 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.501555701 -326.5021848 -326.5021848 Force two-norm initial, final = 0.492903 3.61499e-12 Force max component initial, final = 0.389791 1.27267e-12 Final line search alpha, max atom move = 1 1.27267e-12 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2911 | 1.2911 | 1.2911 | 0.0 | 84.68 Neigh | 0.041858 | 0.041858 | 0.041858 | 0.0 | 2.75 Comm | 0.049779 | 0.049779 | 0.049779 | 0.0 | 3.26 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.02 Modify | 0.0020366 | 0.0020366 | 0.0020366 | 0.0 | 0.13 Other | | 0.1396 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 496033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496033 -326.56527 -326.56527 -90.929386 260.03243 -86.842448 -445.97814 -326.56527 0 496100 -326.56653 -326.56653 -10.350518 12.437744 -40.946609 -2.5426874 -326.56653 0 496200 -326.56655 -326.56655 -1.224564 -1.0085481 -0.87257872 -1.7925652 -326.56655 0 496300 -326.56655 -326.56655 -0.81937219 -0.3193124 0.28035325 -2.4191574 -326.56655 0 496400 -326.56655 -326.56655 0.0037212829 -0.24762678 0.35034807 -0.091557439 -326.56655 0 496500 -326.56655 -326.56655 0.039257302 0.098242116 0.10452112 -0.084991326 -326.56655 0 496600 -326.56655 -326.56655 0.0014669337 0.0014327698 0.0019587879 0.0010092434 -326.56655 0 496700 -326.56655 -326.56655 0.00020445453 -0.00034767549 -0.00014396421 0.0011050033 -326.56655 0 496744 -326.56655 -326.56655 7.1556726e-05 7.3533084e-05 7.4952381e-05 6.6184714e-05 -326.56655 0 Loop time of 1.02395 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.565266346 -326.566547574 -326.566547574 Force two-norm initial, final = 0.671441 1.87859e-07 Force max component initial, final = 0.556482 9.35193e-08 Final line search alpha, max atom move = 1 9.35193e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85141 | 0.85141 | 0.85141 | 0.0 | 83.15 Neigh | 0.041943 | 0.041943 | 0.041943 | 0.0 | 4.10 Comm | 0.033993 | 0.033993 | 0.033993 | 0.0 | 3.32 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.02 Modify | 0.0013492 | 0.0013492 | 0.0013492 | 0.0 | 0.13 Other | | 0.09501 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 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 : 496744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496744 -326.64406 -326.64406 -131.40914 291.05053 -128.9806 -556.29737 -326.64406 0 496800 -326.64605 -326.64605 -9.3536117 -12.639201 -14.845679 -0.57595488 -326.64605 0 496900 -326.64609 -326.64609 0.54459764 0.33706111 0.50278232 0.79394948 -326.64609 0 497000 -326.64609 -326.64609 -0.15752742 -0.013764161 -0.070127341 -0.38869077 -326.64609 0 497100 -326.64609 -326.64609 -0.046046734 0.087713923 -0.065060929 -0.1607932 -326.64609 0 497200 -326.64609 -326.64609 -0.098009938 0.15193822 -0.089552637 -0.35641539 -326.64609 0 497300 -326.64609 -326.64609 -0.046945444 -0.052124834 0.08666286 -0.17537436 -326.64609 0 497400 -326.64609 -326.64609 -0.025228642 -0.033981661 -0.0036385297 -0.038065734 -326.64609 0 497500 -326.64609 -326.64609 -0.0043938527 0.0010449889 -0.0032109453 -0.011015602 -326.64609 0 497600 -326.64609 -326.64609 -4.2246402e-05 -0.00036115573 -3.6192177e-05 0.0002706087 -326.64609 0 497646 -326.64609 -326.64609 -2.9727782e-06 3.0516725e-05 -3.2642304e-05 -6.7927556e-06 -326.64609 0 Loop time of 1.27315 on 1 procs for 902 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.64406293 -326.64608775 -326.64608775 Force two-norm initial, final = 0.823102 7.28497e-08 Force max component initial, final = 0.694054 4.07228e-08 Final line search alpha, max atom move = 1 4.07228e-08 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0784 | 1.0784 | 1.0784 | 0.0 | 84.70 Neigh | 0.03481 | 0.03481 | 0.03481 | 0.0 | 2.73 Comm | 0.041341 | 0.041341 | 0.041341 | 0.0 | 3.25 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.0017383 | 0.0017383 | 0.0017383 | 0.0 | 0.14 Other | | 0.1167 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 497646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497646 -326.7335 -326.7335 -146.56998 339.92477 -152.18429 -627.45042 -326.7335 0 497700 -326.736 -326.736 -13.352832 -18.812513 -0.5341054 -20.711878 -326.736 0 497800 -326.73614 -326.73614 -0.4118282 -0.89677766 -0.82264475 0.48393782 -326.73614 0 497900 -326.73614 -326.73614 -0.18296013 0.47755778 -0.31404562 -0.71239256 -326.73614 0 498000 -326.73614 -326.73614 -0.21347104 -0.21468733 -0.23513619 -0.19058961 -326.73614 0 498100 -326.73614 -326.73614 -0.1836234 -0.026794528 -0.41906897 -0.1050067 -326.73614 0 498163 -326.73614 -326.73614 0.0031052676 0.016513288 -0.0028789507 -0.0043185349 -326.73614 0 Loop time of 0.776581 on 1 procs for 517 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 = -326.733497473 -326.736136266 -326.736136266 Force two-norm initial, final = 0.936826 2.58203e-05 Force max component initial, final = 0.782699 2.05909e-05 Final line search alpha, max atom move = 1 2.05909e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61834 | 0.61834 | 0.61834 | 0.0 | 79.62 Neigh | 0.062407 | 0.062407 | 0.062407 | 0.0 | 8.04 Comm | 0.02751 | 0.02751 | 0.02751 | 0.0 | 3.54 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.13 Other | | 0.06717 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498163 -326.82768 -326.82768 -151.598 372.28881 -170.67018 -656.41264 -326.82768 0 498200 -326.83052 -326.83052 16.793724 20.954831 10.147263 19.279077 -326.83052 0 498300 -326.83067 -326.83067 -6.3483597 -8.0996518 -5.1680545 -5.7773729 -326.83067 0 498400 -326.83068 -326.83068 0.55510754 0.32065659 0.88508359 0.45958244 -326.83068 0 498500 -326.83068 -326.83068 0.71915399 1.6061865 0.49562936 0.055646151 -326.83068 0 498600 -326.83068 -326.83068 -0.0088796872 -0.017874341 0.0007829531 -0.0095476734 -326.83068 0 498657 -326.83068 -326.83068 0.002074289 0.0015253914 0.0015607438 0.0031367319 -326.83068 0 Loop time of 0.77846 on 1 procs for 494 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.827675015 -326.830677554 -326.830677554 Force two-norm initial, final = 0.992961 6.67449e-06 Force max component initial, final = 0.818681 3.91255e-06 Final line search alpha, max atom move = 1 3.91255e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6086 | 0.6086 | 0.6086 | 0.0 | 78.18 Neigh | 0.073209 | 0.073209 | 0.073209 | 0.0 | 9.40 Comm | 0.027149 | 0.027149 | 0.027149 | 0.0 | 3.49 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.12 Other | | 0.06838 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498657 -326.91998 -326.91998 -129.42714 414.97935 -210.77123 -592.48953 -326.91998 0 498700 -326.9226 -326.9226 23.879858 86.995536 14.261908 -29.617869 -326.9226 0 498800 -326.92282 -326.92282 2.5286478 -0.25330793 2.6141207 5.2251305 -326.92282 0 498900 -326.92284 -326.92284 0.43683062 -2.5166639 1.8056272 2.0215285 -326.92284 0 499000 -326.92284 -326.92284 -0.030287569 0.73536072 -0.48178787 -0.34443556 -326.92284 0 499100 -326.92284 -326.92284 -0.18695111 -0.28057155 -0.15647727 -0.1238045 -326.92284 0 499200 -326.92284 -326.92284 -0.018340251 -0.047084608 0.02003929 -0.027975434 -326.92284 0 499277 -326.92284 -326.92284 0.0016594752 -0.017786329 -0.012049441 0.034814195 -326.92284 0 Loop time of 0.930751 on 1 procs for 620 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.919977629 -326.922835959 -326.922835959 Force two-norm initial, final = 0.966525 5.55593e-05 Force max component initial, final = 0.738809 4.34159e-05 Final line search alpha, max atom move = 1 4.34159e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73976 | 0.73976 | 0.73976 | 0.0 | 79.48 Neigh | 0.076412 | 0.076412 | 0.076412 | 0.0 | 8.21 Comm | 0.032936 | 0.032936 | 0.032936 | 0.0 | 3.54 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.13 Other | | 0.08031 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499277 -327.00293 -327.00293 -96.875664 414.62407 -191.6515 -513.59956 -327.00293 0 499300 -327.00485 -327.00485 10.465714 9.4471259 10.421293 11.528723 -327.00485 0 499400 -327.00504 -327.00504 -10.696777 -6.620306 -17.418523 -8.0515007 -327.00504 0 499500 -327.00504 -327.00504 -0.76262212 -1.6385999 0.17873823 -0.82800473 -327.00504 0 499600 -327.00504 -327.00504 -0.021391134 0.18236018 -0.23605227 -0.010481315 -327.00504 0 499700 -327.00504 -327.00504 -0.041900438 -0.034144198 -0.01059995 -0.080957167 -327.00504 0 499797 -327.00504 -327.00504 0.015806067 0.023066049 0.0073468022 0.01700535 -327.00504 0 Loop time of 0.764786 on 1 procs for 520 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 = -327.002932364 -327.005038665 -327.005038665 Force two-norm initial, final = 0.879567 4.26333e-05 Force max component initial, final = 0.640294 2.87437e-05 Final line search alpha, max atom move = 1 2.87437e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62151 | 0.62151 | 0.62151 | 0.0 | 81.27 Neigh | 0.048306 | 0.048306 | 0.048306 | 0.0 | 6.32 Comm | 0.026417 | 0.026417 | 0.026417 | 0.0 | 3.45 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.13 Other | | 0.06739 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499797 -327.06568 -327.06568 -149.67504 262.91677 -271.82796 -440.11395 -327.06568 0 499800 -327.06589 -327.06589 44.590796 -141.05569 301.65729 -26.829209 -327.06589 0 499900 -327.06709 -327.06709 -1.605691 -1.2832576 -2.4187103 -1.115105 -327.06709 0 500000 -327.06709 -327.06709 -1.7652939 -0.79301146 -2.5266107 -1.9762595 -327.06709 0 500100 -327.0671 -327.0671 -0.48754856 -2.0349432 -0.7136775 1.285975 -327.0671 0 500200 -327.0671 -327.0671 0.054101013 -0.021286778 0.038907521 0.1446823 -327.0671 0 500300 -327.0671 -327.0671 0.00044012091 0.0007143528 0.00092955856 -0.00032354862 -327.0671 0 500310 -327.0671 -327.0671 0.0092871299 0.013378022 0.0087904826 0.0056928848 -327.0671 0 Loop time of 0.745365 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.065678544 -327.067096954 -327.067096954 Force two-norm initial, final = 0.740449 2.12158e-05 Force max component initial, final = 0.548618 1.66695e-05 Final line search alpha, max atom move = 1 1.66695e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61235 | 0.61235 | 0.61235 | 0.0 | 82.15 Neigh | 0.040084 | 0.040084 | 0.040084 | 0.0 | 5.38 Comm | 0.025405 | 0.025405 | 0.025405 | 0.0 | 3.41 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.13 Other | | 0.06637 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500310 -327.09807 -327.09807 -67.18115 190.42516 -172.25119 -219.71741 -327.09807 0 500400 -327.09847 -327.09847 3.7627471 5.9742601 1.3860926 3.9278885 -327.09847 0 500500 -327.09847 -327.09847 -0.58780111 -0.70905544 -0.13723926 -0.91710862 -327.09847 0 500600 -327.09847 -327.09847 -0.47369579 -0.99400468 -0.012691438 -0.41439125 -327.09847 0 500700 -327.09847 -327.09847 0.14445645 0.15947643 0.2006736 0.073219314 -327.09847 0 500800 -327.09847 -327.09847 -0.051672947 -0.11178564 0.016866808 -0.06010001 -327.09847 0 500827 -327.09847 -327.09847 0.0026062902 0.0042162202 0.0088271673 -0.0052245168 -327.09847 0 Loop time of 0.74827 on 1 procs for 517 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 = -327.098070375 -327.098472775 -327.098472775 Force two-norm initial, final = 0.429271 1.93516e-05 Force max component initial, final = 0.273842 1.10023e-05 Final line search alpha, max atom move = 1 1.10023e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61843 | 0.61843 | 0.61843 | 0.0 | 82.65 Neigh | 0.035681 | 0.035681 | 0.035681 | 0.0 | 4.77 Comm | 0.025336 | 0.025336 | 0.025336 | 0.0 | 3.39 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.14 Other | | 0.06765 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 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 : 500827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500827 -327.0913 -327.0913 29.243949 178.36174 -140.32028 49.69038 -327.0913 0 500900 -327.09139 -327.09139 0.22311717 0.48576877 -0.608742 0.79232474 -327.09139 0 501000 -327.09139 -327.09139 0.26117852 -0.044380476 0.80040835 0.027507678 -327.09139 0 501100 -327.09139 -327.09139 -0.081215323 0.017950939 -0.18211635 -0.079480561 -327.09139 0 501200 -327.09139 -327.09139 0.050192112 0.10826276 0.035853057 0.0064605257 -327.09139 0 501300 -327.09139 -327.09139 0.0067533913 0.0085139275 0.0058808797 0.0058653667 -327.09139 0 501400 -327.09139 -327.09139 0.00038722619 0.00043974439 -0.0012876228 0.002009557 -327.09139 0 501500 -327.09139 -327.09139 1.3635786e-06 4.3981315e-06 1.0313675e-05 -1.0621071e-05 -327.09139 0 501589 -327.09139 -327.09139 7.4405769e-08 1.4717275e-06 -4.6611325e-08 -1.2018989e-06 -327.09139 0 Loop time of 1.06333 on 1 procs for 762 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.091303132 -327.091390698 -327.091390698 Force two-norm initial, final = 0.291697 2.49133e-09 Force max component initial, final = 0.222283 1.83397e-09 Final line search alpha, max atom move = 1 1.83397e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91046 | 0.91046 | 0.91046 | 0.0 | 85.62 Neigh | 0.016507 | 0.016507 | 0.016507 | 0.0 | 1.55 Comm | 0.03408 | 0.03408 | 0.03408 | 0.0 | 3.21 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0014989 | 0.0014989 | 0.0014989 | 0.0 | 0.14 Other | | 0.1006 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 501589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501589 -327.04399 -327.04399 60.498381 21.569497 -117.51793 277.44358 -327.04399 0 501600 -327.04453 -327.04453 73.062011 166.08503 -63.663746 116.76475 -327.04453 0 501700 -327.04468 -327.04468 -3.227051 -4.8339456 -4.1532994 -0.69390792 -327.04468 0 501800 -327.04468 -327.04468 -1.8804974 -1.391868 -4.7685757 0.51895144 -327.04468 0 501900 -327.04468 -327.04468 0.027005385 0.11777878 -0.56639747 0.52963484 -327.04468 0 502000 -327.04468 -327.04468 -0.1080916 -0.17083705 -0.046842186 -0.10659555 -327.04468 0 502100 -327.04468 -327.04468 -0.00040862752 -0.0096120023 0.0035184592 0.0048676605 -327.04468 0 502112 -327.04468 -327.04468 -0.00020653 -0.00022145319 4.0252884e-05 -0.00043838969 -327.04468 0 Loop time of 0.742882 on 1 procs for 523 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.043986777 -327.04467841 -327.04467841 Force two-norm initial, final = 0.39395 1.28111e-06 Force max component initial, final = 0.345774 5.46331e-07 Final line search alpha, max atom move = 1 5.46331e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62553 | 0.62553 | 0.62553 | 0.0 | 84.20 Neigh | 0.023417 | 0.023417 | 0.023417 | 0.0 | 3.15 Comm | 0.024571 | 0.024571 | 0.024571 | 0.0 | 3.31 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.13 Other | | 0.0682 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502112 -326.95987 -326.95987 87.331047 -170.32364 -90.770419 523.0872 -326.95987 0 502200 -326.96183 -326.96183 4.8776491 6.7734855 8.6716523 -0.81219051 -326.96183 0 502300 -326.96187 -326.96187 -0.68969631 -0.7624505 -5.7262013 4.4195629 -326.96187 0 502400 -326.96187 -326.96187 0.27508226 0.24388141 0.25663089 0.32473448 -326.96187 0 502500 -326.96187 -326.96187 -0.0017559793 0.09460188 0.0055312207 -0.10540104 -326.96187 0 502600 -326.96187 -326.96187 0.10443303 0.044606293 0.12249716 0.14619565 -326.96187 0 502700 -326.96187 -326.96187 -0.0088135883 0.0076557704 -0.02893677 -0.0051597653 -326.96187 0 502714 -326.96187 -326.96187 0.018780287 0.016315631 0.040359231 -0.00033400088 -326.96187 0 Loop time of 0.900384 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.95986983 -326.961874933 -326.961874933 Force two-norm initial, final = 0.724274 6.36232e-05 Force max component initial, final = 0.65198 5.03095e-05 Final line search alpha, max atom move = 1 5.03095e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71908 | 0.71908 | 0.71908 | 0.0 | 79.86 Neigh | 0.069426 | 0.069426 | 0.069426 | 0.0 | 7.71 Comm | 0.031788 | 0.031788 | 0.031788 | 0.0 | 3.53 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.0012038 | 0.0012038 | 0.0012038 | 0.0 | 0.13 Other | | 0.07869 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 101 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502714 -326.8488 -326.8488 183.51407 -173.84661 -30.215524 754.60433 -326.8488 0 502800 -326.85269 -326.85269 -5.7461966 -10.593095 -3.3274553 -3.31804 -326.85269 0 502900 -326.85273 -326.85273 -0.71555531 -1.8389515 1.6905797 -1.9982942 -326.85273 0 503000 -326.85273 -326.85273 0.52956205 2.0745403 -0.27415867 -0.21169543 -326.85273 0 503100 -326.85273 -326.85273 0.014575786 -0.026754082 -0.077253898 0.14773534 -326.85273 0 503200 -326.85273 -326.85273 -0.00087525183 -0.0039163493 0.0018311624 -0.00054056863 -326.85273 0 503252 -326.85273 -326.85273 0.00011401397 -0.0023296108 0.0010056048 0.0016660479 -326.85273 0 Loop time of 0.803825 on 1 procs for 538 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 = -326.848802796 -326.8527273 -326.8527273 Force two-norm initial, final = 1.00776 3.80464e-06 Force max component initial, final = 0.940653 2.90505e-06 Final line search alpha, max atom move = 1 2.90505e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64935 | 0.64935 | 0.64935 | 0.0 | 80.78 Neigh | 0.054727 | 0.054727 | 0.054727 | 0.0 | 6.81 Comm | 0.027926 | 0.027926 | 0.027926 | 0.0 | 3.47 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.13 Other | | 0.07059 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 79 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503252 -326.72053 -326.72053 249.5733 -255.47798 14.596061 989.60182 -326.72053 0 503300 -326.72608 -326.72608 -6.3329744 20.491442 43.991228 -83.481593 -326.72608 0 503400 -326.72638 -326.72638 9.8000371 17.125504 11.530294 0.74431382 -326.72638 0 503500 -326.72639 -326.72639 0.016781932 -3.2705627 1.7722262 1.5486823 -326.72639 0 503600 -326.72639 -326.72639 0.11274177 0.33535044 0.064752306 -0.061877436 -326.72639 0 503700 -326.72639 -326.72639 0.0083413611 0.025386549 -0.014319209 0.013956743 -326.72639 0 503800 -326.72639 -326.72639 0.00062434325 0.0021975004 0.00043970735 -0.00076417801 -326.72639 0 503826 -326.72639 -326.72639 0.00012046421 0.0001741282 0.00014003951 4.7224924e-05 -326.72639 0 Loop time of 0.87767 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 = -326.720526613 -326.726391948 -326.726391948 Force two-norm initial, final = 1.3196 2.90907e-07 Force max component initial, final = 1.23384 2.17212e-07 Final line search alpha, max atom move = 1 2.17212e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68472 | 0.68472 | 0.68472 | 0.0 | 78.02 Neigh | 0.085662 | 0.085662 | 0.085662 | 0.0 | 9.76 Comm | 0.03165 | 0.03165 | 0.03165 | 0.0 | 3.61 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.13 Other | | 0.07436 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 123 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503826 -326.58523 -326.58523 266.72678 -300.16243 35.697839 1064.6449 -326.58523 0 503900 -326.59177 -326.59177 -24.470685 -23.496637 2.1902809 -52.1057 -326.59177 0 504000 -326.59185 -326.59185 0.19321551 -0.78133577 1.6219751 -0.26099279 -326.59185 0 504100 -326.59185 -326.59185 -0.023760554 0.19216876 -0.17519473 -0.088255697 -326.59185 0 504200 -326.59185 -326.59185 0.4266478 -0.34462648 1.8014825 -0.17691267 -326.59185 0 504300 -326.59185 -326.59185 -0.0036969491 -0.03643191 0.020496178 0.0048448839 -326.59185 0 504338 -326.59185 -326.59185 -0.00059194556 -8.9680036e-06 0.00063768959 -0.0024045583 -326.59185 0 Loop time of 0.769329 on 1 procs for 512 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.585229737 -326.591852153 -326.591852153 Force two-norm initial, final = 1.42791 5.29944e-06 Force max component initial, final = 1.32777 2.9984e-06 Final line search alpha, max atom move = 1 2.9984e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61186 | 0.61186 | 0.61186 | 0.0 | 79.53 Neigh | 0.062851 | 0.062851 | 0.062851 | 0.0 | 8.17 Comm | 0.027149 | 0.027149 | 0.027149 | 0.0 | 3.53 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.13 Other | | 0.06636 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504338 -326.5363 -326.5363 93.673008 4.5560748 -125.76589 402.22884 -326.5363 0 504400 -326.53726 -326.53726 14.064185 27.943936 14.907194 -0.6585757 -326.53726 0 504500 -326.53728 -326.53728 1.7523733 0.24452927 -3.9527975 8.9653881 -326.53728 0 504600 -326.53728 -326.53728 0.75383736 1.3184149 -0.018672635 0.96176977 -326.53728 0 504700 -326.53728 -326.53728 0.00036941829 -0.0040440724 -0.024249521 0.029401849 -326.53728 0 504800 -326.53728 -326.53728 0.0028943409 0.0052101118 0.0040313913 -0.00055848055 -326.53728 0 504900 -326.53728 -326.53728 -2.9178803e-05 7.4485086e-05 -7.2258927e-05 -8.976257e-05 -326.53728 0 504992 -326.53728 -326.53728 -2.9572085e-07 -3.4836048e-07 -3.506789e-07 -1.8812316e-07 -326.53728 0 Loop time of 0.994275 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.536295047 -326.537284436 -326.537284436 Force two-norm initial, final = 0.5444 7.33697e-10 Force max component initial, final = 0.50179 4.37558e-10 Final line search alpha, max atom move = 1 4.37558e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78018 | 0.78018 | 0.78018 | 0.0 | 78.47 Neigh | 0.092285 | 0.092285 | 0.092285 | 0.0 | 9.28 Comm | 0.035581 | 0.035581 | 0.035581 | 0.0 | 3.58 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0012734 | 0.0012734 | 0.0012734 | 0.0 | 0.13 Other | | 0.08476 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 132 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504992 -326.39066 -326.39066 245.88417 -331.55834 -3.8407735 1073.0516 -326.39066 0 505000 -326.39602 -326.39602 -71.314713 -91.367583 -65.771901 -56.804656 -326.39602 0 505100 -326.39738 -326.39738 13.455846 9.2742637 27.713615 3.3796582 -326.39738 0 505200 -326.39742 -326.39742 -0.43121118 -0.78498061 3.4470602 -3.9557131 -326.39742 0 505300 -326.39743 -326.39743 0.82499431 1.2345735 3.5013034 -2.260894 -326.39743 0 505400 -326.39743 -326.39743 -1.5396264 -1.4859856 -2.2074212 -0.92547238 -326.39743 0 505500 -326.39743 -326.39743 -0.14970655 0.097125288 -0.45510939 -0.091135534 -326.39743 0 505600 -326.39743 -326.39743 -0.023423892 -0.048503169 0.048816569 -0.070585077 -326.39743 0 505700 -326.39743 -326.39743 -0.0039772755 -0.0042810556 -0.010030657 0.0023798858 -326.39743 0 505778 -326.39743 -326.39743 0.00054184983 0.00092588752 0.0012916512 -0.00059198927 -326.39743 0 Loop time of 1.16262 on 1 procs for 786 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.390656638 -326.397427233 -326.397427233 Force two-norm initial, final = 1.45101 2.71786e-06 Force max component initial, final = 1.33881 1.6119e-06 Final line search alpha, max atom move = 1 1.6119e-06 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94228 | 0.94228 | 0.94228 | 0.0 | 81.05 Neigh | 0.07657 | 0.07657 | 0.07657 | 0.0 | 6.59 Comm | 0.040102 | 0.040102 | 0.040102 | 0.0 | 3.45 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.0015199 | 0.0015199 | 0.0015199 | 0.0 | 0.13 Other | | 0.1019 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505778 -326.26054 -326.26054 232.52397 -323.974 8.4954845 1013.0504 -326.26054 0 505800 -326.26587 -326.26587 17.484561 12.892941 17.320643 22.2401 -326.26587 0 505900 -326.26643 -326.26643 14.375599 15.692013 11.364954 16.06983 -326.26643 0 506000 -326.26645 -326.26645 -0.30120209 -1.4756434 -1.0554371 1.6274742 -326.26645 0 506100 -326.26645 -326.26645 0.19651512 0.10056677 0.041747849 0.44723075 -326.26645 0 506200 -326.26645 -326.26645 -0.00034948877 0.63926976 0.079783932 -0.72010216 -326.26645 0 506300 -326.26645 -326.26645 -0.00074219967 -0.0037005791 0.00026050749 0.0012134726 -326.26645 0 506366 -326.26645 -326.26645 -1.2271771e-05 0.00097526184 -0.00053654546 -0.00047553169 -326.26645 0 Loop time of 0.891016 on 1 procs for 588 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.260538259 -326.266449922 -326.266449922 Force two-norm initial, final = 1.37326 1.7757e-06 Force max component initial, final = 1.26432 1.21775e-06 Final line search alpha, max atom move = 1 1.21775e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70485 | 0.70485 | 0.70485 | 0.0 | 79.11 Neigh | 0.077 | 0.077 | 0.077 | 0.0 | 8.64 Comm | 0.031691 | 0.031691 | 0.031691 | 0.0 | 3.56 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 0.13 Other | | 0.07616 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506366 -326.14508 -326.14508 191.62631 -329.96187 2.8068431 902.03396 -326.14508 0 506400 -326.14942 -326.14942 14.132845 92.536564 64.237606 -114.37564 -326.14942 0 506500 -326.14969 -326.14969 0.45021567 -3.1809521 2.5894181 1.942181 -326.14969 0 506600 -326.1497 -326.1497 -0.35720671 -0.2416302 -0.83496261 0.0049726602 -326.1497 0 506700 -326.1497 -326.1497 -1.2732531 -1.2724131 -1.3813828 -1.1659635 -326.1497 0 506800 -326.1497 -326.1497 -0.89472233 -1.0047384 -1.0834923 -0.5959362 -326.1497 0 506900 -326.1497 -326.1497 0.012359996 0.00891957 0.014401295 0.013759123 -326.1497 0 506982 -326.1497 -326.1497 0.0039455813 0.0067669278 0.0020306049 0.0030392111 -326.1497 0 Loop time of 0.909419 on 1 procs for 616 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 = -326.145076122 -326.149701421 -326.149701421 Force two-norm initial, final = 1.23856 9.76072e-06 Force max component initial, final = 1.12609 8.45145e-06 Final line search alpha, max atom move = 1 8.45145e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73936 | 0.73936 | 0.73936 | 0.0 | 81.30 Neigh | 0.057519 | 0.057519 | 0.057519 | 0.0 | 6.32 Comm | 0.031159 | 0.031159 | 0.031159 | 0.0 | 3.43 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0012085 | 0.0012085 | 0.0012085 | 0.0 | 0.13 Other | | 0.07998 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506982 -326.04825 -326.04825 158.85434 -292.21457 3.4318965 765.3457 -326.04825 0 507000 -326.05109 -326.05109 -103.17782 -101.80268 -1.2458467 -206.48495 -326.05109 0 507100 -326.05153 -326.05153 -3.4332651 -4.9704381 -3.6845609 -1.6447964 -326.05153 0 507200 -326.05154 -326.05154 0.21559952 0.76390566 0.16960375 -0.28671086 -326.05154 0 507300 -326.05154 -326.05154 -0.19328641 0.075510286 0.031978019 -0.68734755 -326.05154 0 507400 -326.05154 -326.05154 -0.011224998 -0.0066283296 -0.010299248 -0.016747417 -326.05154 0 507458 -326.05154 -326.05154 -0.016568525 -0.046170436 0.017878005 -0.021413145 -326.05154 0 Loop time of 0.743659 on 1 procs for 476 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 = -326.048247595 -326.051537453 -326.051537453 Force two-norm initial, final = 1.05567 6.82446e-05 Force max component initial, final = 0.955692 5.76743e-05 Final line search alpha, max atom move = 1 5.76743e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57339 | 0.57339 | 0.57339 | 0.0 | 77.10 Neigh | 0.079955 | 0.079955 | 0.079955 | 0.0 | 10.75 Comm | 0.027097 | 0.027097 | 0.027097 | 0.0 | 3.64 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.13 Other | | 0.0621 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 114 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507458 -325.97145 -325.97145 140.08713 -209.0085 14.773943 614.49597 -325.97145 0 507500 -325.97346 -325.97346 17.999725 17.644216 19.281238 17.073722 -325.97346 0 507600 -325.97355 -325.97355 0.37117173 -0.70205351 3.6651576 -1.8495889 -325.97355 0 507700 -325.97356 -325.97356 2.1082823 2.2918377 4.4422084 -0.40919913 -325.97356 0 507800 -325.97356 -325.97356 -0.48503783 0.12836803 -0.23601796 -1.3474636 -325.97356 0 507900 -325.97356 -325.97356 0.020222693 -0.028052721 0.084086264 0.0046345349 -325.97356 0 508000 -325.97356 -325.97356 0.011268597 0.019423748 0.011819442 0.0025626009 -325.97356 0 508028 -325.97356 -325.97356 0.00050172698 -0.00079292874 0.0021478486 0.0001502611 -325.97356 0 Loop time of 0.881955 on 1 procs for 570 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.971450163 -325.973557456 -325.973557456 Force two-norm initial, final = 0.837069 4.11868e-06 Force max component initial, final = 0.767488 2.68297e-06 Final line search alpha, max atom move = 1 2.68297e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71238 | 0.71238 | 0.71238 | 0.0 | 80.77 Neigh | 0.061766 | 0.061766 | 0.061766 | 0.0 | 7.00 Comm | 0.029849 | 0.029849 | 0.029849 | 0.0 | 3.38 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.13 Other | | 0.07665 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508028 -325.91611 -325.91611 67.656799 -175.12692 -11.839313 389.93663 -325.91611 0 508100 -325.91713 -325.91713 -1.4644861 -0.40617091 -0.88411978 -3.1031677 -325.91713 0 508200 -325.91715 -325.91715 -0.16838408 -0.83040908 0.23341807 0.091838775 -325.91715 0 508300 -325.91715 -325.91715 0.12333643 0.1004323 0.098024156 0.17155282 -325.91715 0 508400 -325.91715 -325.91715 -0.00074982702 -0.026038994 0.029695867 -0.0059063546 -325.91715 0 508451 -325.91715 -325.91715 -0.00065384828 -0.0010274795 3.6715077e-05 -0.00097078039 -325.91715 0 Loop time of 0.618446 on 1 procs for 423 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 = -325.91611218 -325.91714793 -325.91714793 Force two-norm initial, final = 0.553454 1.65474e-05 Force max component initial, final = 0.487111 4.47933e-06 Final line search alpha, max atom move = 1 4.47933e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50903 | 0.50903 | 0.50903 | 0.0 | 82.31 Neigh | 0.032149 | 0.032149 | 0.032149 | 0.0 | 5.20 Comm | 0.020836 | 0.020836 | 0.020836 | 0.0 | 3.37 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.13 Other | | 0.05549 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 46 Dangerous builds = 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 : 508451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508451 -325.88368 -325.88368 25.663806 -112.03952 -17.208725 206.23966 -325.88368 0 508500 -325.88401 -325.88401 -6.2877025 -0.41126364 -19.476063 1.0242186 -325.88401 0 508600 -325.88402 -325.88402 0.15654761 3.6975415 -0.19257311 -3.0353256 -325.88402 0 508700 -325.88402 -325.88402 -0.35035696 0.22201518 0.23402647 -1.5071125 -325.88402 0 508800 -325.88402 -325.88402 -0.15237311 -0.1677305 0.014696806 -0.30408563 -325.88402 0 508900 -325.88402 -325.88402 0.075716348 -0.0012752262 0.12749369 0.10093058 -325.88402 0 508928 -325.88402 -325.88402 -0.016686331 0.012549126 -0.0031032885 -0.059504832 -325.88402 0 Loop time of 0.684251 on 1 procs for 477 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.883682254 -325.884016497 -325.884016497 Force two-norm initial, final = 0.305948 7.67153e-05 Force max component initial, final = 0.257671 7.43412e-05 Final line search alpha, max atom move = 1 7.43412e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57389 | 0.57389 | 0.57389 | 0.0 | 83.87 Neigh | 0.025193 | 0.025193 | 0.025193 | 0.0 | 3.68 Comm | 0.022442 | 0.022442 | 0.022442 | 0.0 | 3.28 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.13 Other | | 0.06168 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 36 Dangerous builds = 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 : 508928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508928 -325.87461 -325.87461 -16.902579 -47.277314 -23.223278 19.792856 -325.87461 0 509000 -325.87462 -325.87462 0.27699628 0.016160535 0.10348936 0.71133894 -325.87462 0 509100 -325.87462 -325.87462 0.13481046 0.16602982 0.30069871 -0.062297155 -325.87462 0 509200 -325.87462 -325.87462 0.008117437 0.020451426 -0.02163284 0.025533725 -325.87462 0 509300 -325.87462 -325.87462 -0.018970888 0.0017807194 -0.0093472888 -0.049346095 -325.87462 0 509400 -325.87462 -325.87462 -1.6919344e-05 -3.4263192e-06 -9.0774144e-06 -3.8254298e-05 -325.87462 0 509456 -325.87462 -325.87462 -6.5739833e-08 2.8624931e-07 2.1486706e-07 -6.9833587e-07 -325.87462 0 Loop time of 0.730784 on 1 procs for 528 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 = -325.874605989 -325.874624093 -325.874624093 Force two-norm initial, final = 0.0742726 1.21002e-09 Force max component initial, final = 0.0590698 8.72504e-10 Final line search alpha, max atom move = 1 8.72504e-10 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63406 | 0.63406 | 0.63406 | 0.0 | 86.76 Neigh | 0.0041652 | 0.0041652 | 0.0041652 | 0.0 | 0.57 Comm | 0.022837 | 0.022837 | 0.022837 | 0.0 | 3.13 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.14 Other | | 0.06855 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509456 -325.88855 -325.88855 -24.255845 42.659557 -4.2995412 -111.12755 -325.88855 0 509500 -325.88863 -325.88863 -7.6046476 -3.0879925 -18.012849 -1.7131013 -325.88863 0 509600 -325.88864 -325.88864 -5.2014393 -6.1709233 -2.4222251 -7.0111695 -325.88864 0 509700 -325.88864 -325.88864 0.11040304 -0.2226384 -0.1254036 0.67925111 -325.88864 0 509800 -325.88864 -325.88864 0.2914744 0.12033576 0.54743344 0.20665401 -325.88864 0 509900 -325.88864 -325.88864 0.0046511054 0.0045992465 0.0034991281 0.0058549415 -325.88864 0 510000 -325.88864 -325.88864 4.3549717e-06 -4.4804423e-05 3.1200949e-05 2.6668389e-05 -325.88864 0 510074 -325.88864 -325.88864 -4.749216e-08 2.8220606e-07 8.564399e-07 -1.2811224e-06 -325.88864 0 Loop time of 0.875413 on 1 procs for 618 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 = -325.888551766 -325.88863779 -325.88863779 Force two-norm initial, final = 0.154477 2.69132e-09 Force max component initial, final = 0.138845 1.60067e-09 Final line search alpha, max atom move = 1 1.60067e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74444 | 0.74444 | 0.74444 | 0.0 | 85.04 Neigh | 0.020877 | 0.020877 | 0.020877 | 0.0 | 2.38 Comm | 0.028285 | 0.028285 | 0.028285 | 0.0 | 3.23 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0011864 | 0.0011864 | 0.0011864 | 0.0 | 0.14 Other | | 0.08045 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 510074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510074 -325.9252 -325.9252 -30.248683 146.77508 -0.69212983 -236.829 -325.9252 0 510100 -325.92559 -325.92559 -3.9904386 -1.4031232 2.486054 -13.054247 -325.92559 0 510200 -325.92564 -325.92564 4.8385996 9.2558861 5.1477377 0.11217502 -325.92564 0 510300 -325.92564 -325.92564 -1.5928848 -3.4091578 -1.5240554 0.15455888 -325.92564 0 510400 -325.92564 -325.92564 -0.30507318 -0.070445848 -0.11823796 -0.72653575 -325.92564 0 510500 -325.92564 -325.92564 -0.0015617752 0.011230861 -0.060688599 0.044772413 -325.92564 0 510537 -325.92564 -325.92564 0.0055655992 0.0039023708 0.0070099625 0.0057844643 -325.92564 0 Loop time of 0.695887 on 1 procs for 463 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.925201211 -325.925641917 -325.925641917 Force two-norm initial, final = 0.360603 1.70698e-05 Force max component initial, final = 0.295888 8.7575e-06 Final line search alpha, max atom move = 1 8.7575e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55748 | 0.55748 | 0.55748 | 0.0 | 80.11 Neigh | 0.053143 | 0.053143 | 0.053143 | 0.0 | 7.64 Comm | 0.024236 | 0.024236 | 0.024236 | 0.0 | 3.48 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.13 Other | | 0.06001 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510537 -325.98491 -325.98491 -70.399484 204.0809 -4.7027098 -410.57664 -325.98491 0 510600 -325.98612 -325.98612 -0.53431241 -7.2219859 -5.5728959 11.191945 -325.98612 0 510700 -325.98616 -325.98616 -0.50177078 -3.8146671 0.22450197 2.0848528 -325.98616 0 510800 -325.98616 -325.98616 -0.026242666 -0.46804887 0.20355994 0.18576093 -325.98616 0 510884 -325.98616 -325.98616 0.0018277815 -0.0099929847 0.0081759943 0.0073003349 -325.98616 0 Loop time of 0.527786 on 1 procs for 347 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.984905721 -325.986162301 -325.986162301 Force two-norm initial, final = 0.592515 2.88609e-05 Force max component initial, final = 0.512917 1.24806e-05 Final line search alpha, max atom move = 1 1.24806e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41683 | 0.41683 | 0.41683 | 0.0 | 78.98 Neigh | 0.046393 | 0.046393 | 0.046393 | 0.0 | 8.79 Comm | 0.018705 | 0.018705 | 0.018705 | 0.0 | 3.54 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.13 Other | | 0.0451 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510884 -326.06681 -326.06681 -141.59705 255.21482 -56.573395 -623.43259 -326.06681 0 510900 -326.06872 -326.06872 26.273864 34.285446 85.885208 -41.349061 -326.06872 0 511000 -326.0691 -326.0691 -2.478194 3.0354891 -8.0864061 -2.383665 -326.0691 0 511100 -326.06912 -326.06912 0.25375392 -0.36578651 0.79348906 0.3335592 -326.06912 0 511200 -326.06912 -326.06912 -0.043093134 0.07128961 0.23681778 -0.43738679 -326.06912 0 511288 -326.06912 -326.06912 -5.6983635e-05 6.2347843e-05 -0.00030373333 7.0434581e-05 -326.06912 0 Loop time of 0.627445 on 1 procs for 404 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.066807809 -326.069124849 -326.069124849 Force two-norm initial, final = 0.870172 1.65052e-06 Force max component initial, final = 0.778716 3.79345e-07 Final line search alpha, max atom move = 1 3.79345e-07 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48567 | 0.48567 | 0.48567 | 0.0 | 77.40 Neigh | 0.065727 | 0.065727 | 0.065727 | 0.0 | 10.48 Comm | 0.022706 | 0.022706 | 0.022706 | 0.0 | 3.62 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.12 Other | | 0.05247 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511288 -326.16876 -326.16876 -156.95581 289.14965 -4.2458432 -755.77124 -326.16876 0 511300 -326.17151 -326.17151 -72.467793 -128.8705 -7.3869339 -81.145944 -326.17151 0 511400 -326.1722 -326.1722 -12.015858 -29.15429 7.5281888 -14.421471 -326.1722 0 511500 -326.17221 -326.17221 0.36460946 0.79769492 0.33989562 -0.043762165 -326.17221 0 511600 -326.17221 -326.17221 0.066298579 0.29788866 -0.31522714 0.21623422 -326.17221 0 511700 -326.17221 -326.17221 -0.073409365 -0.10600325 0.012651401 -0.12687624 -326.17221 0 511793 -326.17221 -326.17221 -8.9928757e-05 -0.00014605426 -0.00018847146 6.4739449e-05 -326.17221 0 Loop time of 0.777279 on 1 procs for 505 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 = -326.168755038 -326.172214281 -326.172214281 Force two-norm initial, final = 1.04255 7.02789e-07 Force max component initial, final = 0.943831 2.35333e-07 Final line search alpha, max atom move = 1 2.35333e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60972 | 0.60972 | 0.60972 | 0.0 | 78.44 Neigh | 0.072696 | 0.072696 | 0.072696 | 0.0 | 9.35 Comm | 0.027796 | 0.027796 | 0.027796 | 0.0 | 3.58 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.12 Other | | 0.06596 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511793 -326.28882 -326.28882 -151.58949 366.25757 -0.66543522 -820.3606 -326.28882 0 511800 -326.29187 -326.29187 45.051171 -28.175263 53.602091 109.72669 -326.29187 0 511900 -326.29322 -326.29322 2.1495296 2.2848455 4.1711629 -0.0074195457 -326.29322 0 512000 -326.29324 -326.29324 -0.15808573 0.53320016 1.6400895 -2.6475469 -326.29324 0 512100 -326.29324 -326.29324 0.93723682 -0.48232257 1.4788714 1.8151616 -326.29324 0 512200 -326.29324 -326.29324 -0.0068375338 0.078919305 -0.028245082 -0.071186825 -326.29324 0 512300 -326.29324 -326.29324 0.0014731591 -0.0055952971 0.0020009567 0.0080138177 -326.29324 0 512400 -326.29324 -326.29324 -0.0014528103 0.0002108668 -0.0004051405 -0.0041641572 -326.29324 0 512426 -326.29324 -326.29324 8.0007057e-05 9.8147977e-05 -1.42592e-05 0.00015613239 -326.29324 0 Loop time of 0.935445 on 1 procs for 633 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 = -326.288817588 -326.293240866 -326.293240866 Force two-norm initial, final = 1.1594 5.81007e-07 Force max component initial, final = 1.02426 1.94966e-07 Final line search alpha, max atom move = 1 1.94966e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76235 | 0.76235 | 0.76235 | 0.0 | 81.50 Neigh | 0.057381 | 0.057381 | 0.057381 | 0.0 | 6.13 Comm | 0.031869 | 0.031869 | 0.031869 | 0.0 | 3.41 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.03 Modify | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.13 Other | | 0.08234 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512426 -326.4222 -326.4222 -188.11465 350.51587 -5.030074 -909.82975 -326.4222 0 512500 -326.42766 -326.42766 -65.794555 -38.827212 -15.393575 -143.16288 -326.42766 0 512600 -326.42783 -326.42783 4.2019735 -9.7509942 18.317205 4.0397095 -326.42783 0 512700 -326.42783 -326.42783 0.0974415 1.6148222 -0.47331309 -0.84918463 -326.42783 0 512800 -326.42783 -326.42783 -0.43372015 -0.1127071 -0.52764199 -0.66081135 -326.42783 0 512870 -326.42783 -326.42783 -0.0035174089 -0.0046762797 -0.0018714986 -0.0040044486 -326.42783 0 Loop time of 0.702681 on 1 procs for 444 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.422204562 -326.427831274 -326.427831274 Force two-norm initial, final = 1.26005 1.28625e-05 Force max component initial, final = 1.13572 5.83438e-06 Final line search alpha, max atom move = 1 5.83438e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53931 | 0.53931 | 0.53931 | 0.0 | 76.75 Neigh | 0.078098 | 0.078098 | 0.078098 | 0.0 | 11.11 Comm | 0.025887 | 0.025887 | 0.025887 | 0.0 | 3.68 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.12 Other | | 0.0584 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 111 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512870 -326.56422 -326.56422 -198.49625 350.10703 7.8567965 -953.45257 -326.56422 0 512900 -326.5697 -326.5697 -87.666013 4.6198194 -147.49519 -120.12267 -326.5697 0 513000 -326.57041 -326.57041 0.68360944 8.0604174 3.0420416 -9.0516307 -326.57041 0 513100 -326.57043 -326.57043 -1.1831748 -1.6332413 -0.13156097 -1.7847222 -326.57043 0 513200 -326.57043 -326.57043 0.5245118 0.075330572 0.97337876 0.52482606 -326.57043 0 513300 -326.57043 -326.57043 0.026421997 0.22333779 -0.11863035 -0.025441457 -326.57043 0 513344 -326.57043 -326.57043 0.0029475793 0.0016503053 0.00010988164 0.0070825509 -326.57043 0 Loop time of 0.751272 on 1 procs for 474 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.564215311 -326.570431975 -326.570431975 Force two-norm initial, final = 1.31339 9.55459e-06 Force max component initial, final = 1.18982 8.83984e-06 Final line search alpha, max atom move = 1 8.83984e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57234 | 0.57234 | 0.57234 | 0.0 | 76.18 Neigh | 0.087897 | 0.087897 | 0.087897 | 0.0 | 11.70 Comm | 0.027892 | 0.027892 | 0.027892 | 0.0 | 3.71 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.12 Other | | 0.06206 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 126 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513344 -326.70673 -326.70673 -263.3907 228.71348 23.259158 -1042.1447 -326.70673 0 513400 -326.71343 -326.71343 12.102024 -18.48081 -21.686258 76.473141 -326.71343 0 513500 -326.71364 -326.71364 2.0324901 2.1918119 2.1068549 1.7988036 -326.71364 0 513600 -326.71365 -326.71365 0.58777952 1.227124 0.15735054 0.37886399 -326.71365 0 513700 -326.71365 -326.71365 -1.1744015 0.25506805 -1.1287931 -2.6494795 -326.71365 0 513800 -326.71365 -326.71365 -0.19671284 0.046440031 -0.098183817 -0.53839474 -326.71365 0 513900 -326.71365 -326.71365 -0.0003044657 -0.00044813316 0.00016719696 -0.0006324609 -326.71365 0 514000 -326.71365 -326.71365 -1.0652459e-05 -9.2527155e-06 -3.7427504e-05 1.4722844e-05 -326.71365 0 514052 -326.71365 -326.71365 1.9081539e-07 3.802698e-07 4.1361758e-07 -2.214412e-07 -326.71365 0 Loop time of 1.05558 on 1 procs for 708 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.706733118 -326.713651335 -326.713651335 Force two-norm initial, final = 1.37736 1.35546e-09 Force max component initial, final = 1.30016 5.15883e-10 Final line search alpha, max atom move = 1 5.15883e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85336 | 0.85336 | 0.85336 | 0.0 | 80.84 Neigh | 0.07209 | 0.07209 | 0.07209 | 0.0 | 6.83 Comm | 0.036246 | 0.036246 | 0.036246 | 0.0 | 3.43 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0013735 | 0.0013735 | 0.0013735 | 0.0 | 0.13 Other | | 0.09228 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514052 -326.843 -326.843 -232.51271 219.34614 55.204325 -972.08859 -326.843 0 514100 -326.84873 -326.84873 -19.180122 -68.956139 -23.298566 34.714339 -326.84873 0 514200 -326.84916 -326.84916 -5.553851 0.18476856 -12.103787 -4.7425344 -326.84916 0 514300 -326.84917 -326.84917 0.11540426 -0.3563401 0.3492117 0.35334119 -326.84917 0 514400 -326.84917 -326.84917 0.22427374 0.033105957 0.047582649 0.5921326 -326.84917 0 514500 -326.84917 -326.84917 -0.00011476629 0.00053279055 -0.0006595558 -0.00021753362 -326.84917 0 514600 -326.84917 -326.84917 -8.42236e-06 -1.1766938e-05 -1.1231273e-05 -2.2688693e-06 -326.84917 0 514700 -326.84917 -326.84917 2.9296713e-08 3.5782989e-08 2.4861236e-08 2.7245914e-08 -326.84917 0 514768 -326.84917 -326.84917 -6.7296413e-09 -1.9932657e-08 2.0615253e-08 -2.087152e-08 -326.84917 0 Loop time of 1.07485 on 1 procs for 716 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.843001572 -326.849169262 -326.849169262 Force two-norm initial, final = 1.28814 4.60973e-11 Force max component initial, final = 1.21237 2.60346e-11 Final line search alpha, max atom move = 1 2.60346e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8609 | 0.8609 | 0.8609 | 0.0 | 80.09 Neigh | 0.082001 | 0.082001 | 0.082001 | 0.0 | 7.63 Comm | 0.037565 | 0.037565 | 0.037565 | 0.0 | 3.49 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0013828 | 0.0013828 | 0.0013828 | 0.0 | 0.13 Other | | 0.09279 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514768 -326.96384 -326.96384 -190.4175 142.72489 88.110984 -802.08839 -326.96384 0 514800 -326.96801 -326.96801 73.671659 129.05501 73.308706 18.651261 -326.96801 0 514900 -326.9685 -326.9685 -0.89775146 -3.6092544 34.317037 -33.401037 -326.9685 0 515000 -326.96853 -326.96853 0.68861322 -1.2715293 1.282183 2.055186 -326.96853 0 515100 -326.96853 -326.96853 -0.18421071 -0.48016807 -0.28336883 0.21090477 -326.96853 0 515200 -326.96853 -326.96853 -0.016704471 0.023374527 -0.21118336 0.13769542 -326.96853 0 515300 -326.96853 -326.96853 -0.035204393 -0.036267514 -0.010006708 -0.059338957 -326.96853 0 515400 -326.96853 -326.96853 0.033006811 0.030153288 0.066557562 0.0023095821 -326.96853 0 515500 -326.96853 -326.96853 -7.7961362e-06 -0.00010589806 2.4293173e-05 5.8216479e-05 -326.96853 0 515573 -326.96853 -326.96853 2.7490376e-05 3.4994084e-05 4.6610297e-05 8.6674682e-07 -326.96853 0 Loop time of 1.18939 on 1 procs for 805 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.963843185 -326.968533959 -326.968533959 Force two-norm initial, final = 1.06126 7.45064e-08 Force max component initial, final = 1.00005 5.80986e-08 Final line search alpha, max atom move = 1 5.80986e-08 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96562 | 0.96562 | 0.96562 | 0.0 | 81.19 Neigh | 0.077233 | 0.077233 | 0.077233 | 0.0 | 6.49 Comm | 0.040692 | 0.040692 | 0.040692 | 0.0 | 3.42 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.0015731 | 0.0015731 | 0.0015731 | 0.0 | 0.13 Other | | 0.1041 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515573 -327.05851 -327.05851 -166.39865 32.405559 88.391495 -619.993 -327.05851 0 515600 -327.06081 -327.06081 7.0765311 -93.287719 47.200345 67.316966 -327.06081 0 515700 -327.0613 -327.0613 -4.5545088 23.257391 -26.832312 -10.088606 -327.0613 0 515800 -327.06134 -327.06134 0.021437399 1.9575011 -0.05019734 -1.8429916 -327.06134 0 515900 -327.06134 -327.06134 0.65764452 -0.61726917 0.70604827 1.8841544 -327.06134 0 516000 -327.06134 -327.06134 -0.041582007 0.049860102 0.0019850963 -0.17659122 -327.06134 0 516100 -327.06134 -327.06134 -0.00085454601 -0.002953286 0.0012821389 -0.00089249088 -327.06134 0 516200 -327.06134 -327.06134 -3.7582998e-06 -1.1555695e-05 9.2230341e-06 -8.9422383e-06 -327.06134 0 516300 -327.06134 -327.06134 -9.1922486e-09 -2.1852016e-08 -4.3296963e-08 3.7572233e-08 -327.06134 0 516391 -327.06134 -327.06134 2.1083165e-09 1.4278245e-08 -2.0079229e-08 1.2125934e-08 -327.06134 0 Loop time of 1.2309 on 1 procs for 818 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.058508045 -327.061338923 -327.061338923 Force two-norm initial, final = 0.813142 5.40707e-11 Force max component initial, final = 0.772801 2.50218e-11 Final line search alpha, max atom move = 1 2.50218e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98274 | 0.98274 | 0.98274 | 0.0 | 79.84 Neigh | 0.09798 | 0.09798 | 0.09798 | 0.0 | 7.96 Comm | 0.042824 | 0.042824 | 0.042824 | 0.0 | 3.48 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.0015831 | 0.0015831 | 0.0015831 | 0.0 | 0.13 Other | | 0.1055 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 142 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516391 -327.11828 -327.11828 -129.63732 -148.89648 148.274 -388.28948 -327.11828 0 516400 -327.11902 -327.11902 -32.935387 -102.80461 54.447583 -50.449136 -327.11902 0 516500 -327.11935 -327.11935 -7.7914544 -20.207137 -6.1912311 3.0240051 -327.11935 0 516600 -327.11936 -327.11936 0.093898821 -0.0078418775 0.76907831 -0.47953997 -327.11936 0 516700 -327.11936 -327.11936 -0.067444415 0.0059017172 -0.27263163 0.064396667 -327.11936 0 516800 -327.11936 -327.11936 0.00010763115 -0.0074820337 0.0025845148 0.0052204124 -327.11936 0 516900 -327.11936 -327.11936 -8.4483778e-06 1.4793624e-06 -1.9147443e-05 -7.6770531e-06 -327.11936 0 517000 -327.11936 -327.11936 -1.7647918e-09 -3.9284439e-09 9.3178177e-09 -1.0683749e-08 -327.11936 0 517028 -327.11936 -327.11936 -2.7976665e-08 -5.8617349e-08 -9.6945652e-08 7.1633006e-08 -327.11936 0 Loop time of 0.928887 on 1 procs for 637 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 = -327.118283234 -327.119364778 -327.119364778 Force two-norm initial, final = 0.568203 1.84482e-10 Force max component initial, final = 0.483885 1.20784e-10 Final line search alpha, max atom move = 1 1.20784e-10 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76562 | 0.76562 | 0.76562 | 0.0 | 82.42 Neigh | 0.048518 | 0.048518 | 0.048518 | 0.0 | 5.22 Comm | 0.031187 | 0.031187 | 0.031187 | 0.0 | 3.36 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 0.13 Other | | 0.08212 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 70 Dangerous builds = 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 : 517028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517028 -327.13683 -327.13683 -31.094144 -180.70827 194.82749 -107.40166 -327.13683 0 517100 -327.13697 -327.13697 0.24274452 0.62544038 1.6723491 -1.5695559 -327.13697 0 517200 -327.13698 -327.13698 -0.16311379 0.081757277 0.80896787 -1.3800665 -327.13698 0 517300 -327.13698 -327.13698 -0.017264727 -0.066243125 0.011872845 0.0025761003 -327.13698 0 517400 -327.13698 -327.13698 -0.038685162 -0.026882299 0.0013507408 -0.090523928 -327.13698 0 517500 -327.13698 -327.13698 2.3178433e-06 0.00022178076 -0.00010142545 -0.00011340179 -327.13698 0 517588 -327.13698 -327.13698 -4.4627882e-07 -8.9946629e-06 -1.2928967e-05 2.0584793e-05 -327.13698 0 Loop time of 0.801463 on 1 procs for 560 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 = -327.136828918 -327.136976826 -327.136976826 Force two-norm initial, final = 0.360227 3.24104e-08 Force max component initial, final = 0.24276 2.56496e-08 Final line search alpha, max atom move = 1 2.56496e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68008 | 0.68008 | 0.68008 | 0.0 | 84.85 Neigh | 0.020947 | 0.020947 | 0.020947 | 0.0 | 2.61 Comm | 0.026076 | 0.026076 | 0.026076 | 0.0 | 3.25 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.14 Other | | 0.07311 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517588 -327.11561 -327.11561 66.186814 -193.72765 226.48913 165.79895 -327.11561 0 517600 -327.11583 -327.11583 2.7724659 17.794542 -12.158533 2.681389 -327.11583 0 517700 -327.11588 -327.11588 1.3176398 6.0015776 -1.7258796 -0.32277859 -327.11588 0 517800 -327.11588 -327.11588 0.55336556 0.020121522 1.2146525 0.42532267 -327.11588 0 517900 -327.11588 -327.11588 -0.57047947 -1.0645594 -0.40460084 -0.24227821 -327.11588 0 518000 -327.11588 -327.11588 0.021753037 -0.023404809 0.070829543 0.017834378 -327.11588 0 518044 -327.11588 -327.11588 0.004214859 0.013183712 0.019187535 -0.019726671 -327.11588 0 Loop time of 0.655592 on 1 procs for 456 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.115610881 -327.115877991 -327.115877991 Force two-norm initial, final = 0.4301 4.31572e-05 Force max component initial, final = 0.282202 2.4579e-05 Final line search alpha, max atom move = 1 2.4579e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55035 | 0.55035 | 0.55035 | 0.0 | 83.95 Neigh | 0.02379 | 0.02379 | 0.02379 | 0.0 | 3.63 Comm | 0.021555 | 0.021555 | 0.021555 | 0.0 | 3.29 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.13 Other | | 0.05887 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 34 Dangerous builds = 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 : 518044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518044 -327.06197 -327.06197 85.493346 -363.55517 244.9083 375.1269 -327.06197 0 518100 -327.063 -327.063 -9.0665349 0.27014245 -6.4957683 -20.973979 -327.063 0 518200 -327.06302 -327.06302 -0.92034812 -0.78299232 -1.5925171 -0.3855349 -327.06302 0 518300 -327.06302 -327.06302 -0.82008945 -0.59464027 -1.6036487 -0.26197935 -327.06302 0 518400 -327.06303 -327.06303 -0.28115741 0.19507813 0.81216374 -1.8507141 -327.06303 0 518458 -327.06303 -327.06303 -0.004508893 0.0006201135 -0.014167055 2.0262823e-05 -327.06303 0 Loop time of 0.605477 on 1 procs for 414 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 = -327.061965438 -327.063025398 -327.063025398 Force two-norm initial, final = 0.732156 2.90061e-05 Force max component initial, final = 0.467434 1.76513e-05 Final line search alpha, max atom move = 1 1.76513e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49974 | 0.49974 | 0.49974 | 0.0 | 82.54 Neigh | 0.030929 | 0.030929 | 0.030929 | 0.0 | 5.11 Comm | 0.020342 | 0.020342 | 0.020342 | 0.0 | 3.36 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.13 Other | | 0.05355 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 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 : 518458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518458 -326.98476 -326.98476 126.71459 -407.17736 250.24848 537.07266 -326.98476 0 518500 -326.98666 -326.98666 -11.140099 6.6389295 18.117279 -58.176505 -326.98666 0 518600 -326.98676 -326.98676 -1.2223897 -0.22625473 -3.5243828 0.083468349 -326.98676 0 518700 -326.98676 -326.98676 -1.8310171 -1.6539698 -4.2961509 0.45706947 -326.98676 0 518800 -326.98676 -326.98676 0.15794802 0.12283405 -0.053997401 0.40500743 -326.98676 0 518900 -326.98676 -326.98676 0.03842367 0.033880335 0.028055497 0.053335178 -326.98676 0 519000 -326.98676 -326.98676 0.0082753214 0.0063995121 0.02407014 -0.0056436877 -326.98676 0 519100 -326.98676 -326.98676 0.023431486 0.034478846 0.019034067 0.016781544 -326.98676 0 519200 -326.98676 -326.98676 0.00013124009 0.00016551356 9.6161006e-05 0.00013204571 -326.98676 0 519300 -326.98676 -326.98676 -7.3878046e-08 -1.8763841e-07 3.6236851e-08 -7.0232576e-08 -326.98676 0 519305 -326.98676 -326.98676 9.1866272e-08 1.1221482e-07 7.3159572e-08 9.0224424e-08 -326.98676 0 Loop time of 1.23455 on 1 procs for 847 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 = -326.984758701 -326.986761248 -326.986761248 Force two-norm initial, final = 0.916977 2.61593e-10 Force max component initial, final = 0.66929 1.39902e-10 Final line search alpha, max atom move = 1 1.39902e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0214 | 1.0214 | 1.0214 | 0.0 | 82.73 Neigh | 0.060067 | 0.060067 | 0.060067 | 0.0 | 4.87 Comm | 0.041293 | 0.041293 | 0.041293 | 0.0 | 3.34 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.02 Modify | 0.0016668 | 0.0016668 | 0.0016668 | 0.0 | 0.14 Other | | 0.1099 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519305 -326.89514 -326.89514 184.2211 -411.72732 322.9528 641.43782 -326.89514 0 519400 -326.89791 -326.89791 -0.59125747 -9.2157922 7.0219169 0.42010291 -326.89791 0 519500 -326.89793 -326.89793 -2.5854478 -5.1582717 -2.8065911 0.20851943 -326.89793 0 519600 -326.89793 -326.89793 0.78444352 -1.1914822 3.0271528 0.51766001 -326.89793 0 519700 -326.89793 -326.89793 -0.14853262 -0.40596602 0.016041297 -0.055673139 -326.89793 0 519800 -326.89793 -326.89793 -0.043716442 0.00036074635 -0.11240582 -0.019104255 -326.89793 0 519900 -326.89793 -326.89793 -0.10357083 -0.22276355 -0.12787261 0.039923681 -326.89793 0 520000 -326.89793 -326.89793 -0.087806147 -0.1342437 -0.015306048 -0.1138687 -326.89793 0 520100 -326.89793 -326.89793 0.004560404 0.0044587372 0.005707143 0.0035153318 -326.89793 0 520200 -326.89793 -326.89793 8.6545855e-07 5.8415736e-07 7.7384341e-07 1.2383749e-06 -326.89793 0 520300 -326.89793 -326.89793 1.0317225e-09 -5.8092012e-10 7.8852447e-09 -4.2091571e-09 -326.89793 0 520377 -326.89793 -326.89793 2.3828371e-09 4.1628637e-11 9.5449536e-09 -2.4380709e-09 -326.89793 0 Loop time of 1.54844 on 1 procs for 1072 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.895145 -326.897931491 -326.897931491 Force two-norm initial, final = 1.05732 1.32495e-11 Force max component initial, final = 0.799457 1.18961e-11 Final line search alpha, max atom move = 1 1.18961e-11 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2918 | 1.2918 | 1.2918 | 0.0 | 83.43 Neigh | 0.063121 | 0.063121 | 0.063121 | 0.0 | 4.08 Comm | 0.051479 | 0.051479 | 0.051479 | 0.0 | 3.32 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.02 Modify | 0.0020936 | 0.0020936 | 0.0020936 | 0.0 | 0.14 Other | | 0.1396 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520377 -326.80397 -326.80397 172.60129 -381.37569 240.95318 658.22638 -326.80397 0 520400 -326.8065 -326.8065 -38.939061 -66.017677 -19.149638 -31.649868 -326.8065 0 520500 -326.80676 -326.80676 -0.85578539 2.7526417 0.31469844 -5.6346963 -326.80676 0 520600 -326.80676 -326.80676 0.74113391 2.177688 0.93464149 -0.88892772 -326.80676 0 520700 -326.80676 -326.80676 0.01463576 -0.048617678 0.091213495 0.0013114632 -326.80676 0 520785 -326.80676 -326.80676 -0.0007189898 -0.028438055 0.0025761924 0.023704893 -326.80676 0 Loop time of 0.626951 on 1 procs for 408 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.80396881 -326.806764473 -326.806764473 Force two-norm initial, final = 1.02222 6.26943e-05 Force max component initial, final = 0.820556 3.54673e-05 Final line search alpha, max atom move = 1 3.54673e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49145 | 0.49145 | 0.49145 | 0.0 | 78.39 Neigh | 0.058645 | 0.058645 | 0.058645 | 0.0 | 9.35 Comm | 0.022449 | 0.022449 | 0.022449 | 0.0 | 3.58 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.13 Other | | 0.0535 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520785 -326.7188 -326.7188 180.89804 -332.50767 210.83186 664.36992 -326.7188 0 520800 -326.72096 -326.72096 -13.27358 -31.952263 17.796153 -25.664631 -326.72096 0 520900 -326.72147 -326.72147 -3.9792958 -13.443158 -0.55870634 2.0639771 -326.72147 0 521000 -326.72149 -326.72149 -1.3223882 0.44325179 -1.2103061 -3.2001102 -326.72149 0 521100 -326.72149 -326.72149 0.53145009 1.2242321 -0.13666621 0.50678433 -326.72149 0 521200 -326.72149 -326.72149 0.047464529 0.095262029 0.067340746 -0.020209187 -326.72149 0 521300 -326.72149 -326.72149 -0.059716599 -0.073951879 -0.010664791 -0.094533128 -326.72149 0 521400 -326.72149 -326.72149 0.007135594 0.006411446 0.013141299 0.0018540369 -326.72149 0 521411 -326.72149 -326.72149 -0.0041596586 -0.013330762 -0.0034598901 0.0043116762 -326.72149 0 Loop time of 0.91557 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.718798282 -326.721486697 -326.721486697 Force two-norm initial, final = 0.988488 2.01841e-05 Force max component initial, final = 0.828372 1.66291e-05 Final line search alpha, max atom move = 1 1.66291e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7528 | 0.7528 | 0.7528 | 0.0 | 82.22 Neigh | 0.048774 | 0.048774 | 0.048774 | 0.0 | 5.33 Comm | 0.031009 | 0.031009 | 0.031009 | 0.0 | 3.39 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0012076 | 0.0012076 | 0.0012076 | 0.0 | 0.13 Other | | 0.08159 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 70 Dangerous builds = 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 : 521411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521411 -326.64627 -326.64627 160.59618 -272.36897 174.89786 579.25964 -326.64627 0 521500 -326.64834 -326.64834 -8.7895751 -9.0940903 -6.7811489 -10.493486 -326.64834 0 521600 -326.64835 -326.64835 0.5589506 -3.283535 2.0449808 2.915406 -326.64835 0 521700 -326.64836 -326.64836 -0.2692965 -0.65694524 0.022112582 -0.17305685 -326.64836 0 521800 -326.64836 -326.64836 0.00038752403 0.0029270418 -0.00038541265 -0.001379057 -326.64836 0 521873 -326.64836 -326.64836 -1.5622451e-06 1.7775581e-05 2.3050321e-05 -4.5512637e-05 -326.64836 0 Loop time of 0.688336 on 1 procs for 462 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 = -326.646267025 -326.648356522 -326.648356522 Force two-norm initial, final = 0.849839 2.05857e-07 Force max component initial, final = 0.722423 6.20493e-08 Final line search alpha, max atom move = 1 6.20493e-08 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55415 | 0.55415 | 0.55415 | 0.0 | 80.51 Neigh | 0.048829 | 0.048829 | 0.048829 | 0.0 | 7.09 Comm | 0.023991 | 0.023991 | 0.023991 | 0.0 | 3.49 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.13 Other | | 0.06034 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 70 Dangerous builds = 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 : 521873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521873 -326.58971 -326.58971 82.818478 -257.59738 97.304648 408.74817 -326.58971 0 521900 -326.5907 -326.5907 -6.4151521 -8.4421196 11.920612 -22.723949 -326.5907 0 522000 -326.59076 -326.59076 -2.4967819 -4.9411595 -3.9966684 1.4474822 -326.59076 0 522100 -326.59077 -326.59077 0.2904292 -1.3652765 0.2042194 2.0323447 -326.59077 0 522200 -326.59077 -326.59077 0.020789981 0.40548085 -0.82569732 0.48258641 -326.59077 0 522300 -326.59077 -326.59077 0.012549966 0.029206309 -0.0082770272 0.016720616 -326.59077 0 522400 -326.59077 -326.59077 0.023497242 0.020678155 0.034346242 0.015467328 -326.59077 0 522500 -326.59077 -326.59077 0.0022378071 -0.0013700307 0.0030267753 0.0050566768 -326.59077 0 522600 -326.59077 -326.59077 -2.0081007e-06 -0.00028996158 0.00028622299 -2.2857196e-06 -326.59077 0 522700 -326.59077 -326.59077 -2.5210557e-09 4.9045243e-09 -1.0113559e-08 -2.3541323e-09 -326.59077 0 522755 -326.59077 -326.59077 -2.7611314e-09 3.3231131e-10 -1.4312139e-08 5.6964329e-09 -326.59077 0 Loop time of 1.2615 on 1 procs for 882 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 = -326.589705605 -326.590767 -326.590767 Force two-norm initial, final = 0.63167 2.40048e-11 Force max component initial, final = 0.509879 1.78538e-11 Final line search alpha, max atom move = 1 1.78538e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0646 | 1.0646 | 1.0646 | 0.0 | 84.39 Neigh | 0.03917 | 0.03917 | 0.03917 | 0.0 | 3.11 Comm | 0.04124 | 0.04124 | 0.04124 | 0.0 | 3.27 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.02 Modify | 0.0017247 | 0.0017247 | 0.0017247 | 0.0 | 0.14 Other | | 0.1145 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522755 -326.5514 -326.5514 50.488125 -181.81622 57.878799 275.4018 -326.5514 0 522800 -326.55186 -326.55186 -4.6006244 -5.0214394 0.02114196 -8.8015757 -326.55186 0 522900 -326.55188 -326.55188 0.44947922 1.132607 2.0045858 -1.7887551 -326.55188 0 523000 -326.55188 -326.55188 0.73674406 0.83962217 0.99773876 0.37287124 -326.55188 0 523100 -326.55188 -326.55188 0.20354855 0.031767296 -0.19493784 0.7738162 -326.55188 0 523200 -326.55188 -326.55188 0.10614901 0.057070741 0.11514316 0.14623313 -326.55188 0 523300 -326.55188 -326.55188 -0.0025008171 -0.0027108634 -0.0076428863 0.0028512986 -326.55188 0 523400 -326.55188 -326.55188 -0.0010322175 0.0013625508 -0.0027211779 -0.0017380253 -326.55188 0 523500 -326.55188 -326.55188 4.4184884e-06 -6.855433e-07 9.403617e-06 4.5373915e-06 -326.55188 0 523557 -326.55188 -326.55188 3.8557399e-09 5.1717319e-09 9.1277431e-09 -2.7322554e-09 -326.55188 0 Loop time of 1.16367 on 1 procs for 802 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.551403687 -326.551883596 -326.551883596 Force two-norm initial, final = 0.429103 2.43131e-11 Force max component initial, final = 0.343576 1.13875e-11 Final line search alpha, max atom move = 1 1.13875e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96923 | 0.96923 | 0.96923 | 0.0 | 83.29 Neigh | 0.048762 | 0.048762 | 0.048762 | 0.0 | 4.19 Comm | 0.038565 | 0.038565 | 0.038565 | 0.0 | 3.31 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.0015795 | 0.0015795 | 0.0015795 | 0.0 | 0.14 Other | | 0.1053 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 70 Dangerous builds = 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 : 523557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523557 -326.53259 -326.53259 33.811892 -70.293301 35.105374 136.6236 -326.53259 0 523600 -326.53271 -326.53271 -14.803265 -5.1565672 -18.346522 -20.906705 -326.53271 0 523700 -326.53271 -326.53271 0.97480513 1.3100993 0.51262209 1.101694 -326.53271 0 523800 -326.53271 -326.53271 0.095227775 0.10495312 -0.29869212 0.47942233 -326.53271 0 523900 -326.53271 -326.53271 0.17882319 0.057264213 0.16034486 0.31886049 -326.53271 0 524000 -326.53271 -326.53271 0.026399043 0.15694688 0.019975733 -0.097725484 -326.53271 0 524100 -326.53271 -326.53271 0.05461511 -0.0292369 -0.035536532 0.22861876 -326.53271 0 524200 -326.53271 -326.53271 0.0026782205 0.025937382 -0.0075130811 -0.01038964 -326.53271 0 524300 -326.53271 -326.53271 0.0016073502 -0.0025003669 0.0044545244 0.0028678932 -326.53271 0 524400 -326.53271 -326.53271 0.0003205162 0.00037438322 0.00034443354 0.00024273183 -326.53271 0 524500 -326.53271 -326.53271 6.3510344e-07 2.0890573e-07 2.7084875e-07 1.4255558e-06 -326.53271 0 524508 -326.53271 -326.53271 1.8141894e-08 -2.171193e-08 -5.1786092e-08 1.279237e-07 -326.53271 0 Loop time of 1.328 on 1 procs for 951 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 = -326.532586856 -326.532711194 -326.532711194 Force two-norm initial, final = 0.202702 3.13035e-10 Force max component initial, final = 0.170455 1.59598e-10 Final line search alpha, max atom move = 1 1.59598e-10 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1377 | 1.1377 | 1.1377 | 0.0 | 85.67 Neigh | 0.022301 | 0.022301 | 0.022301 | 0.0 | 1.68 Comm | 0.042594 | 0.042594 | 0.042594 | 0.0 | 3.21 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.02 Modify | 0.0018125 | 0.0018125 | 0.0018125 | 0.0 | 0.14 Other | | 0.1233 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524508 -326.53386 -326.53386 -0.60466883 14.202956 -2.7047646 -13.312198 -326.53386 0 524600 -326.53387 -326.53387 -0.18737247 -0.23863055 -0.15458995 -0.16889691 -326.53387 0 524700 -326.53387 -326.53387 0.0093997349 0.043825099 0.007748437 -0.023374332 -326.53387 0 524800 -326.53387 -326.53387 0.00079302301 0.00097907945 -0.00011202627 0.0015120159 -326.53387 0 524900 -326.53387 -326.53387 9.0404803e-07 -3.3556797e-05 -3.1785165e-05 6.8054106e-05 -326.53387 0 525000 -326.53387 -326.53387 1.4938107e-08 -6.3930557e-08 7.0464287e-08 3.8280591e-08 -326.53387 0 525052 -326.53387 -326.53387 4.834806e-09 2.0666508e-09 4.8851734e-09 7.5525937e-09 -326.53387 0 Loop time of 0.752224 on 1 procs for 544 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 = -326.533856338 -326.533869003 -326.533869003 Force two-norm initial, final = 0.0293306 1.23622e-11 Force max component initial, final = 0.0177207 9.42322e-12 Final line search alpha, max atom move = 1 9.42322e-12 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65032 | 0.65032 | 0.65032 | 0.0 | 86.45 Neigh | 0.0069301 | 0.0069301 | 0.0069301 | 0.0 | 0.92 Comm | 0.023713 | 0.023713 | 0.023713 | 0.0 | 3.15 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.14 Other | | 0.07009 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 10 Dangerous builds = 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 : 525052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525052 -326.55583 -326.55583 -36.16838 115.40742 -60.137658 -163.77491 -326.55583 0 525100 -326.55601 -326.55601 -4.3023872 -5.3648099 -0.38567659 -7.1566751 -326.55601 0 525200 -326.55602 -326.55602 1.1686515 2.6606484 -0.60337113 1.4486773 -326.55602 0 525300 -326.55602 -326.55602 -0.7438425 -0.45967138 -1.6082022 -0.16365386 -326.55602 0 525400 -326.55602 -326.55602 -0.57112803 -0.43355709 -0.22561203 -1.054215 -326.55602 0 525500 -326.55602 -326.55602 -0.016935241 -0.024299433 -0.012476663 -0.014029627 -326.55602 0 525504 -326.55602 -326.55602 0.0023623805 0.0045957529 0.0047040122 -0.0022126237 -326.55602 0 Loop time of 0.64021 on 1 procs for 452 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 = -326.555833229 -326.556021542 -326.556021542 Force two-norm initial, final = 0.267863 3.42861e-05 Force max component initial, final = 0.204337 7.89894e-06 Final line search alpha, max atom move = 1 7.89894e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54086 | 0.54086 | 0.54086 | 0.0 | 84.48 Neigh | 0.019313 | 0.019313 | 0.019313 | 0.0 | 3.02 Comm | 0.020777 | 0.020777 | 0.020777 | 0.0 | 3.25 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.13 Other | | 0.05827 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 28 Dangerous builds = 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 : 525504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525504 -326.59879 -326.59879 -55.336238 220.65364 -84.625229 -302.03713 -326.59879 0 525600 -326.59938 -326.59938 -1.519242 -1.9652181 -0.21060555 -2.3819023 -326.59938 0 525700 -326.59939 -326.59939 -0.40261073 -0.19179741 0.62430596 -1.6403407 -326.59939 0 525800 -326.59939 -326.59939 -0.67939749 -0.74211717 -0.36133639 -0.93473893 -326.59939 0 525900 -326.59939 -326.59939 0.33748606 0.51882582 0.040822165 0.45281019 -326.59939 0 526000 -326.59939 -326.59939 0.011507318 0.0050647212 0.0076605788 0.021796653 -326.59939 0 526074 -326.59939 -326.59939 -0.00034149987 -0.0091627497 0.0066101366 0.0015281134 -326.59939 0 Loop time of 0.841614 on 1 procs for 570 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.598785381 -326.599386261 -326.599386261 Force two-norm initial, final = 0.490151 2.70927e-05 Force max component initial, final = 0.376826 1.14293e-05 Final line search alpha, max atom move = 1 1.14293e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68164 | 0.68164 | 0.68164 | 0.0 | 80.99 Neigh | 0.055568 | 0.055568 | 0.055568 | 0.0 | 6.60 Comm | 0.029071 | 0.029071 | 0.029071 | 0.0 | 3.45 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.13 Other | | 0.07406 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526074 -326.66096 -326.66096 -87.895911 269.91378 -104.77715 -428.82436 -326.66096 0 526100 -326.66207 -326.66207 2.5805593 -12.203074 -3.6250393 23.569791 -326.66207 0 526200 -326.66216 -326.66216 -0.61363582 -0.44706196 -0.50354787 -0.89029764 -326.66216 0 526300 -326.66216 -326.66216 0.13069095 0.28123597 0.5721457 -0.46130884 -326.66216 0 526400 -326.66216 -326.66216 -0.03897932 -0.14292178 -0.022555368 0.048539185 -326.66216 0 526500 -326.66216 -326.66216 0.0042966324 0.032211547 -0.013690128 -0.0056315209 -326.66216 0 526600 -326.66216 -326.66216 0.0019436389 0.0012866907 0.017448361 -0.012904135 -326.66216 0 526700 -326.66216 -326.66216 3.5996541e-05 -0.00027102245 0.00032485731 5.415476e-05 -326.66216 0 526800 -326.66216 -326.66216 1.9968611e-07 -1.8727408e-06 -1.7851703e-06 4.2569695e-06 -326.66216 0 526847 -326.66216 -326.66216 -1.5664233e-07 5.5391931e-07 -6.9281547e-07 -3.3103084e-07 -326.66216 0 Loop time of 1.10202 on 1 procs for 773 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.660957154 -326.662164046 -326.662164046 Force two-norm initial, final = 0.662775 1.31247e-09 Force max component initial, final = 0.53497 8.64275e-10 Final line search alpha, max atom move = 1 8.64275e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92211 | 0.92211 | 0.92211 | 0.0 | 83.67 Neigh | 0.040482 | 0.040482 | 0.040482 | 0.0 | 3.67 Comm | 0.036657 | 0.036657 | 0.036657 | 0.0 | 3.33 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0015023 | 0.0015023 | 0.0015023 | 0.0 | 0.14 Other | | 0.1011 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526847 -326.73676 -326.73676 -125.72574 304.37324 -151.85769 -529.69277 -326.73676 0 526900 -326.73856 -326.73856 2.2220161 -1.554499 2.9148537 5.3056936 -326.73856 0 527000 -326.73863 -326.73863 -0.44241818 -0.29479165 1.1966135 -2.2290764 -326.73863 0 527100 -326.73863 -326.73863 -2.1339237 -2.7977877 -1.6073459 -1.9966374 -326.73863 0 527200 -326.73863 -326.73863 -0.21789547 3.2567839 -1.8760732 -2.034397 -326.73863 0 527300 -326.73863 -326.73863 0.020956429 0.11219819 0.04710852 -0.096437427 -326.73863 0 527400 -326.73863 -326.73863 -0.0050132937 -0.027591396 0.010828986 0.0017225287 -326.73863 0 527500 -326.73863 -326.73863 2.449239e-05 1.4711524e-05 2.0132752e-05 3.8632893e-05 -326.73863 0 527600 -326.73863 -326.73863 2.6998423e-08 -1.2911837e-08 3.8982934e-09 9.0008812e-08 -326.73863 0 527700 -326.73863 -326.73863 -3.6065658e-09 -7.9453932e-09 1.0996205e-09 -3.9739248e-09 -326.73863 0 527796 -326.73863 -326.73863 -1.28671e-09 -1.8136873e-09 -2.649936e-10 -1.7814491e-09 -326.73863 0 Loop time of 1.38547 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.736762854 -326.738634172 -326.738634172 Force two-norm initial, final = 0.807181 5.67206e-12 Force max component initial, final = 0.660732 2.2616e-12 Final line search alpha, max atom move = 1 2.2616e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1369 | 1.1369 | 1.1369 | 0.0 | 82.06 Neigh | 0.07495 | 0.07495 | 0.07495 | 0.0 | 5.41 Comm | 0.047392 | 0.047392 | 0.047392 | 0.0 | 3.42 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.02 Modify | 0.0018525 | 0.0018525 | 0.0018525 | 0.0 | 0.13 Other | | 0.1241 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527796 -326.82157 -326.82157 -138.19159 354.78685 -179.77392 -589.58769 -326.82157 0 527800 -326.82297 -326.82297 282.9419 544.07928 60.123482 244.62295 -326.82297 0 527900 -326.82393 -326.82393 -2.7156555 -10.172561 9.1792044 -7.1536102 -326.82393 0 528000 -326.82394 -326.82394 2.0013335 0.37347837 2.776087 2.8544352 -326.82394 0 528100 -326.82394 -326.82394 -0.87334949 -0.51318289 -0.73805054 -1.368815 -326.82394 0 528200 -326.82394 -326.82394 -0.072402181 -0.67283634 0.37907309 0.076556705 -326.82394 0 528300 -326.82394 -326.82394 0.0026462704 -0.0027387529 0.008376692 0.0023008722 -326.82394 0 528312 -326.82394 -326.82394 0.00073352945 0.0009631805 0.000612613 0.00062479486 -326.82394 0 Loop time of 0.761384 on 1 procs for 516 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.821566253 -326.823943789 -326.823943789 Force two-norm initial, final = 0.911481 2.76497e-06 Force max component initial, final = 0.735333 1.2008e-06 Final line search alpha, max atom move = 1 1.2008e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61578 | 0.61578 | 0.61578 | 0.0 | 80.88 Neigh | 0.051024 | 0.051024 | 0.051024 | 0.0 | 6.70 Comm | 0.026291 | 0.026291 | 0.026291 | 0.0 | 3.45 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.13 Other | | 0.06711 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528312 -326.90945 -326.90945 -174.80767 346.97514 -253.37312 -618.02504 -326.90945 0 528400 -326.91212 -326.91212 2.4716553 3.8866347 -0.89050943 4.4188406 -326.91212 0 528500 -326.91213 -326.91213 0.15877289 0.11587549 -0.902973 1.2634162 -326.91213 0 528600 -326.91213 -326.91213 -0.44412335 -0.21961833 -0.1744368 -0.93831491 -326.91213 0 528700 -326.91213 -326.91213 -0.010632825 0.029654674 0.0055644486 -0.067117596 -326.91213 0 528765 -326.91213 -326.91213 0.022989853 0.023547145 0.025827627 0.019594786 -326.91213 0 Loop time of 0.666252 on 1 procs for 453 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 = -326.909447045 -326.912126257 -326.912126257 Force two-norm initial, final = 0.96449 6.91721e-05 Force max component initial, final = 0.770673 3.22061e-05 Final line search alpha, max atom move = 1 3.22061e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54563 | 0.54563 | 0.54563 | 0.0 | 81.90 Neigh | 0.037368 | 0.037368 | 0.037368 | 0.0 | 5.61 Comm | 0.022722 | 0.022722 | 0.022722 | 0.0 | 3.41 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.13 Other | | 0.05952 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 528765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528765 -326.99302 -326.99302 -199.684 337.53586 -307.49038 -629.09746 -326.99302 0 528800 -326.99549 -326.99549 -9.4582896 -5.1099605 -65.865833 42.600925 -326.99549 0 528900 -326.99567 -326.99567 0.35651376 3.6717295 2.5745797 -5.176768 -326.99567 0 529000 -326.99567 -326.99567 1.1696901 0.66694573 2.6113696 0.23075496 -326.99567 0 529100 -326.99567 -326.99567 -0.024037837 -0.0072973871 0.15320809 -0.21802422 -326.99567 0 529148 -326.99567 -326.99567 -0.00017832489 0.0019943885 -0.0017927915 -0.00073657168 -326.99567 0 Loop time of 0.584969 on 1 procs for 383 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.99301819 -326.995674172 -326.995674172 Force two-norm initial, final = 0.99272 1.32075e-05 Force max component initial, final = 0.784324 2.59452e-06 Final line search alpha, max atom move = 1 2.59452e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45869 | 0.45869 | 0.45869 | 0.0 | 78.41 Neigh | 0.054057 | 0.054057 | 0.054057 | 0.0 | 9.24 Comm | 0.021163 | 0.021163 | 0.021163 | 0.0 | 3.62 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.13 Other | | 0.05019 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529148 -327.06431 -327.06431 -111.42158 376.48221 -233.5085 -477.23846 -327.06431 0 529200 -327.06599 -327.06599 -5.7280953 -8.3598636 -2.8369639 -5.9874583 -327.06599 0 529300 -327.06605 -327.06605 -0.6285068 -0.24272906 -0.67506095 -0.9677304 -327.06605 0 529400 -327.06605 -327.06605 -1.7488128 -2.0974482 -0.94355381 -2.2054365 -327.06605 0 529500 -327.06605 -327.06605 0.030716453 -0.15750906 -0.06686467 0.31652309 -327.06605 0 529600 -327.06605 -327.06605 -0.00035541858 0.00030940773 -2.8832972e-05 -0.0013468305 -327.06605 0 529625 -327.06605 -327.06605 0.00034578063 0.00028880398 0.00036538357 0.00038315432 -327.06605 0 Loop time of 0.710375 on 1 procs for 477 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 = -327.064311752 -327.066050152 -327.066050152 Force two-norm initial, final = 0.830159 1.11286e-06 Force max component initial, final = 0.594864 4.77642e-07 Final line search alpha, max atom move = 1 4.77642e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56936 | 0.56936 | 0.56936 | 0.0 | 80.15 Neigh | 0.053439 | 0.053439 | 0.053439 | 0.0 | 7.52 Comm | 0.024831 | 0.024831 | 0.024831 | 0.0 | 3.50 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.13 Other | | 0.06171 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529625 -327.11215 -327.11215 -57.623577 332.71642 -228.25152 -277.33563 -327.11215 0 529700 -327.11283 -327.11283 5.8125707 7.2330256 -1.6156008 11.820287 -327.11283 0 529800 -327.11285 -327.11285 0.6709772 3.007751 0.68144911 -1.6762685 -327.11285 0 529900 -327.11286 -327.11286 0.39554215 0.063022353 0.75971501 0.36388908 -327.11286 0 530000 -327.11286 -327.11286 -0.069667807 -0.11222898 -0.028905262 -0.067869177 -327.11286 0 530100 -327.11286 -327.11286 -0.0025160526 -0.0069272679 0.0028442831 -0.0034651731 -327.11286 0 530200 -327.11286 -327.11286 -0.0001370188 0.00015179327 -0.0003704564 -0.00019239328 -327.11286 0 530300 -327.11286 -327.11286 -6.0797076e-06 -1.1163892e-05 -3.3405985e-07 -6.7411708e-06 -327.11286 0 530344 -327.11286 -327.11286 -1.9041248e-07 -8.836308e-08 -6.5106977e-08 -4.1776738e-07 -327.11286 0 Loop time of 1.05578 on 1 procs for 719 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.11214674 -327.112855051 -327.112855051 Force two-norm initial, final = 0.620633 7.57766e-10 Force max component initial, final = 0.41467 5.20709e-10 Final line search alpha, max atom move = 1 5.20709e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8579 | 0.8579 | 0.8579 | 0.0 | 81.26 Neigh | 0.066219 | 0.066219 | 0.066219 | 0.0 | 6.27 Comm | 0.036423 | 0.036423 | 0.036423 | 0.0 | 3.45 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.0014184 | 0.0014184 | 0.0014184 | 0.0 | 0.13 Other | | 0.09363 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530344 -327.12654 -327.12654 -38.81261 196.46508 -211.09052 -101.8124 -327.12654 0 530400 -327.12668 -327.12668 0.092179487 -0.91560679 -4.5872504 5.7793957 -327.12668 0 530500 -327.12669 -327.12669 -0.22733876 -0.36781069 0.72308836 -1.037294 -327.12669 0 530600 -327.12669 -327.12669 -1.0538612 -1.5821616 -0.48662745 -1.0927945 -327.12669 0 530700 -327.12669 -327.12669 0.3745052 -2.8739611 1.2199295 2.7775472 -327.12669 0 530800 -327.12669 -327.12669 -0.01175497 0.014139953 0.0061166729 -0.055521536 -327.12669 0 530900 -327.12669 -327.12669 -0.0072707464 -0.0068809589 -0.0077366835 -0.0071945967 -327.12669 0 531000 -327.12669 -327.12669 -1.0978329e-05 -1.2823406e-05 -4.2010135e-05 2.1898553e-05 -327.12669 0 531100 -327.12669 -327.12669 -1.42058e-07 9.3902709e-06 4.2508471e-06 -1.4067292e-05 -327.12669 0 531121 -327.12669 -327.12669 2.3607446e-08 -4.9764596e-08 -3.3041096e-09 1.2389104e-07 -327.12669 0 Loop time of 1.08679 on 1 procs for 777 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 = -327.12653703 -327.12668894 -327.12668894 Force two-norm initial, final = 0.383807 1.80603e-10 Force max component initial, final = 0.263069 1.54399e-10 Final line search alpha, max atom move = 1 1.54399e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92583 | 0.92583 | 0.92583 | 0.0 | 85.19 Neigh | 0.023226 | 0.023226 | 0.023226 | 0.0 | 2.14 Comm | 0.035164 | 0.035164 | 0.035164 | 0.0 | 3.24 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0014882 | 0.0014882 | 0.0014882 | 0.0 | 0.14 Other | | 0.1009 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531121 -327.10057 -327.10057 43.260673 141.56905 -182.30773 170.5207 -327.10057 0 531200 -327.10083 -327.10083 -0.14550466 0.35824305 0.11778396 -0.91254099 -327.10083 0 531300 -327.10083 -327.10083 0.025592272 -0.21899399 0.035495253 0.26027555 -327.10083 0 531400 -327.10083 -327.10083 -0.149532 -0.076842462 -0.23926887 -0.13248469 -327.10083 0 531500 -327.10083 -327.10083 -0.0071752279 -0.014434946 0.013877255 -0.020967992 -327.10083 0 531543 -327.10083 -327.10083 -0.0002802717 -0.00057655475 -8.2501126e-05 -0.00018175923 -327.10083 0 Loop time of 0.598356 on 1 procs for 422 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 = -327.100567565 -327.100830755 -327.100830755 Force two-norm initial, final = 0.364222 5.09555e-06 Force max component initial, final = 0.22719 1.17945e-06 Final line search alpha, max atom move = 1 1.17945e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50252 | 0.50252 | 0.50252 | 0.0 | 83.98 Neigh | 0.020636 | 0.020636 | 0.020636 | 0.0 | 3.45 Comm | 0.019847 | 0.019847 | 0.019847 | 0.0 | 3.32 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.13 Other | | 0.05444 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 531543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531543 -327.03419 -327.03419 142.97284 107.96843 -138.31196 459.26204 -327.03419 0 531600 -327.0356 -327.0356 1.9099664 1.8405356 2.6250915 1.264272 -327.0356 0 531700 -327.03564 -327.03564 -1.3486694 -2.3395706 -1.1382437 -0.5681939 -327.03564 0 531800 -327.03564 -327.03564 -0.48785275 -0.50019632 0.72975324 -1.6931152 -327.03564 0 531900 -327.03564 -327.03564 0.62839171 1.3467662 0.29292313 0.2454858 -327.03564 0 532000 -327.03564 -327.03564 0.0094025136 0.013000248 0.010540154 0.0046671392 -327.03564 0 532100 -327.03564 -327.03564 0.0055958467 0.0074866921 0.0026762653 0.0066245828 -327.03564 0 532200 -327.03564 -327.03564 1.3209896e-06 5.0359789e-06 1.7011662e-06 -2.7741762e-06 -327.03564 0 532300 -327.03564 -327.03564 -2.558539e-08 -3.3109346e-08 -1.2026158e-08 -3.1620667e-08 -327.03564 0 532400 -327.03564 -327.03564 -4.374437e-09 -1.2569367e-08 -3.2803328e-09 2.7263886e-09 -327.03564 0 532500 -327.03564 -327.03564 -5.464796e-09 9.2423405e-10 -9.9838455e-09 -7.3347765e-09 -327.03564 0 532563 -327.03564 -327.03564 1.6216633e-09 3.7158056e-09 1.3829295e-09 -2.3374504e-10 -327.03564 0 Loop time of 1.45687 on 1 procs for 1020 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.034187903 -327.035640149 -327.035640149 Force two-norm initial, final = 0.635688 5.32077e-12 Force max component initial, final = 0.572352 4.63135e-12 Final line search alpha, max atom move = 1 4.63135e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2305 | 1.2305 | 1.2305 | 0.0 | 84.46 Neigh | 0.044233 | 0.044233 | 0.044233 | 0.0 | 3.04 Comm | 0.047692 | 0.047692 | 0.047692 | 0.0 | 3.27 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.02 Modify | 0.0019381 | 0.0019381 | 0.0019381 | 0.0 | 0.13 Other | | 0.1322 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 532563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532563 -326.93346 -326.93346 166.83397 -97.754625 -63.060385 661.31692 -326.93346 0 532600 -326.93637 -326.93637 21.201352 -4.4207297 58.182785 9.842001 -326.93637 0 532700 -326.93652 -326.93652 0.67090173 2.5635311 -2.0998811 1.5490552 -326.93652 0 532800 -326.93653 -326.93653 -1.6402057 -0.82634119 -2.1099017 -1.9843743 -326.93653 0 532900 -326.93653 -326.93653 0.57386793 0.93590851 0.099994984 0.68570029 -326.93653 0 533000 -326.93653 -326.93653 -0.05334644 -0.10798184 -0.022066768 -0.029990717 -326.93653 0 533100 -326.93653 -326.93653 -0.015963986 -0.035749447 -0.025040618 0.012898106 -326.93653 0 533200 -326.93653 -326.93653 -0.00056291739 -0.003961016 0.0012226947 0.0010495692 -326.93653 0 533278 -326.93653 -326.93653 5.3006796e-08 -3.3015436e-05 -6.250058e-06 3.9424514e-05 -326.93653 0 Loop time of 1.05507 on 1 procs for 715 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 = -326.933458881 -326.936525906 -326.936525906 Force two-norm initial, final = 0.874488 8.04072e-08 Force max component initial, final = 0.824284 4.91339e-08 Final line search alpha, max atom move = 1 4.91339e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85214 | 0.85214 | 0.85214 | 0.0 | 80.77 Neigh | 0.071494 | 0.071494 | 0.071494 | 0.0 | 6.78 Comm | 0.036776 | 0.036776 | 0.036776 | 0.0 | 3.49 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0013943 | 0.0013943 | 0.0013943 | 0.0 | 0.13 Other | | 0.09305 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533278 -326.80846 -326.80846 175.00888 -224.00765 -97.628856 846.66315 -326.80846 0 533300 -326.81283 -326.81283 2.2922683 6.4799837 107.87161 -107.47479 -326.81283 0 533400 -326.81329 -326.81329 0.010666579 -5.2888254 0.074381677 5.2464435 -326.81329 0 533500 -326.81329 -326.81329 -0.62584661 -0.39562754 -1.0446164 -0.4372959 -326.81329 0 533600 -326.8133 -326.8133 -0.93609171 -0.22065663 -2.6053349 0.01771634 -326.8133 0 533700 -326.8133 -326.8133 0.06245978 0.15895548 0.14182256 -0.11339871 -326.8133 0 533800 -326.8133 -326.8133 -0.066127467 0.083526453 0.073617821 -0.35552668 -326.8133 0 533837 -326.8133 -326.8133 -0.025193561 -0.016863747 -0.012536847 -0.04618009 -326.8133 0 Loop time of 0.815435 on 1 procs for 559 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.80845815 -326.813296499 -326.813296499 Force two-norm initial, final = 1.14392 8.34645e-05 Force max component initial, final = 1.05549 5.75598e-05 Final line search alpha, max atom move = 1 5.75598e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67479 | 0.67479 | 0.67479 | 0.0 | 82.75 Neigh | 0.04001 | 0.04001 | 0.04001 | 0.0 | 4.91 Comm | 0.027184 | 0.027184 | 0.027184 | 0.0 | 3.33 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.03 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.13 Other | | 0.07218 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 58 Dangerous builds = 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 : 533837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533837 -326.66995 -326.66995 268.43166 -251.86286 -15.405547 1072.5634 -326.66995 0 533900 -326.67658 -326.67658 6.4460843 16.161656 -0.40219066 3.5787874 -326.67658 0 534000 -326.67677 -326.67677 -2.4602193 -11.116017 1.9141328 1.8212264 -326.67677 0 534100 -326.67678 -326.67678 0.32182663 0.87827165 0.015361234 0.071846992 -326.67678 0 534200 -326.67678 -326.67678 -0.021786822 0.012172726 -0.086358764 0.0088255729 -326.67678 0 534300 -326.67678 -326.67678 -0.00015854424 -0.0010511835 -0.003597891 0.0041734418 -326.67678 0 534400 -326.67678 -326.67678 -0.0003269431 0.0014441518 -0.0051265499 0.0027015687 -326.67678 0 534427 -326.67678 -326.67678 3.9921959e-06 -9.5827549e-06 -0.00012533342 0.00014689277 -326.67678 0 Loop time of 0.891536 on 1 procs for 590 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.669952608 -326.676780572 -326.676780572 Force two-norm initial, final = 1.42323 5.24358e-07 Force max component initial, final = 1.33737 1.8313e-07 Final line search alpha, max atom move = 1 1.8313e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70272 | 0.70272 | 0.70272 | 0.0 | 78.82 Neigh | 0.079627 | 0.079627 | 0.079627 | 0.0 | 8.93 Comm | 0.031718 | 0.031718 | 0.031718 | 0.0 | 3.56 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.0011315 | 0.0011315 | 0.0011315 | 0.0 | 0.13 Other | | 0.07618 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 115 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534427 -326.5275 -326.5275 280.93996 -294.68199 8.4779394 1129.0239 -326.5275 0 534500 -326.53478 -326.53478 -28.236548 -50.70163 -34.704682 0.69666948 -326.53478 0 534600 -326.53486 -326.53486 -3.9800098 -5.4218699 -3.394603 -3.1235564 -326.53486 0 534700 -326.53487 -326.53487 -1.2086827 0.095482499 -2.4431665 -1.278364 -326.53487 0 534800 -326.53487 -326.53487 0.0014265869 0.0026161071 0.0020897586 -0.00042610496 -326.53487 0 534900 -326.53487 -326.53487 -3.0927589e-05 -0.00010487849 -0.00020042984 0.00021252557 -326.53487 0 535000 -326.53487 -326.53487 -6.6277043e-07 -5.0872149e-06 3.5759874e-07 2.7413049e-06 -326.53487 0 535083 -326.53487 -326.53487 -2.8382717e-09 -7.1078865e-09 -6.3077665e-09 4.9008378e-09 -326.53487 0 Loop time of 0.97032 on 1 procs for 656 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.527496465 -326.534873511 -326.534873511 Force two-norm initial, final = 1.50621 1.90696e-11 Force max component initial, final = 1.4082 8.87033e-12 Final line search alpha, max atom move = 1 8.87033e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78201 | 0.78201 | 0.78201 | 0.0 | 80.59 Neigh | 0.06824 | 0.06824 | 0.06824 | 0.0 | 7.03 Comm | 0.033843 | 0.033843 | 0.033843 | 0.0 | 3.49 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.0012555 | 0.0012555 | 0.0012555 | 0.0 | 0.13 Other | | 0.08479 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535083 -326.48396 -326.48396 86.296959 4.9478282 -115.86738 369.81043 -326.48396 0 535100 -326.48469 -326.48469 -61.339094 6.5172234 -101.29107 -89.243438 -326.48469 0 535200 -326.48479 -326.48479 -1.1294478 1.4186556 -1.7943211 -3.012678 -326.48479 0 535300 -326.48479 -326.48479 -2.1661354 -1.3828756 -3.7727292 -1.3428013 -326.48479 0 535400 -326.48479 -326.48479 -0.19438334 -0.30225851 -0.12789167 -0.15299984 -326.48479 0 535500 -326.48479 -326.48479 0.00053764722 0.0012023493 0.0012151227 -0.00080453029 -326.48479 0 535600 -326.48479 -326.48479 2.3668947e-08 7.8302208e-07 -7.1271955e-07 7.0431796e-10 -326.48479 0 535608 -326.48479 -326.48479 5.6140983e-08 -9.0280056e-07 -7.8141429e-07 1.8526378e-06 -326.48479 0 Loop time of 0.761956 on 1 procs for 525 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.483961987 -326.484789141 -326.484789141 Force two-norm initial, final = 0.500456 4.19686e-09 Force max component initial, final = 0.461402 2.31137e-09 Final line search alpha, max atom move = 1 2.31137e-09 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62538 | 0.62538 | 0.62538 | 0.0 | 82.08 Neigh | 0.04189 | 0.04189 | 0.04189 | 0.0 | 5.50 Comm | 0.025823 | 0.025823 | 0.025823 | 0.0 | 3.39 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.13 Other | | 0.06769 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535608 -326.33276 -326.33276 256.15476 -324.35066 -24.451021 1117.266 -326.33276 0 535700 -326.33998 -326.33998 -6.4321486 -18.632871 1.6290483 -2.292623 -326.33998 0 535800 -326.34001 -326.34001 0.59064049 0.46246233 -0.29359362 1.6030527 -326.34001 0 535900 -326.34002 -326.34002 0.018252083 -0.048822309 -0.025114917 0.12869348 -326.34002 0 536000 -326.34002 -326.34002 -0.073909307 -0.069156786 0.0037918158 -0.15636295 -326.34002 0 536100 -326.34002 -326.34002 -0.0051233025 -0.0031189029 -0.0093191916 -0.0029318132 -326.34002 0 536200 -326.34002 -326.34002 -0.00062720125 0.0042718503 -0.00090704623 -0.0052464078 -326.34002 0 536300 -326.34002 -326.34002 -2.9313296e-05 -7.7355224e-05 -1.9751626e-05 9.1669623e-06 -326.34002 0 536400 -326.34002 -326.34002 -5.9789199e-07 -7.4025904e-07 -7.5269436e-07 -3.0072256e-07 -326.34002 0 536488 -326.34002 -326.34002 -3.1205034e-08 -6.5604984e-08 -2.0135356e-08 -7.8747632e-09 -326.34002 0 Loop time of 1.25345 on 1 procs for 880 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 = -326.332764805 -326.34001543 -326.34001543 Force two-norm initial, final = 1.50361 9.10964e-11 Force max component initial, final = 1.39413 8.1905e-11 Final line search alpha, max atom move = 1 8.1905e-11 Iterations, force evaluations = 880 1759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0505 | 1.0505 | 1.0505 | 0.0 | 83.81 Neigh | 0.045948 | 0.045948 | 0.045948 | 0.0 | 3.67 Comm | 0.041494 | 0.041494 | 0.041494 | 0.0 | 3.31 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.02 Modify | 0.0017006 | 0.0017006 | 0.0017006 | 0.0 | 0.14 Other | | 0.1136 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536488 -326.19957 -326.19957 239.71255 -316.15499 -9.2650238 1044.5577 -326.19957 0 536500 -326.20454 -326.20454 -18.153305 -83.308029 -8.6607126 37.508827 -326.20454 0 536600 -326.20578 -326.20578 1.2155389 -0.9137097 7.4327094 -2.8723831 -326.20578 0 536700 -326.20578 -326.20578 2.0737028 2.8861427 -1.3003741 4.6353399 -326.20578 0 536800 -326.20578 -326.20578 1.3824108 1.1095012 2.2367137 0.80101759 -326.20578 0 536900 -326.20578 -326.20578 -0.11181889 -0.067905222 -0.1464384 -0.12111305 -326.20578 0 537000 -326.20578 -326.20578 -0.020461135 -0.040907917 0.0080937596 -0.028569249 -326.20578 0 537014 -326.20578 -326.20578 -0.012689129 -0.027763714 -0.0032797282 -0.0070239432 -326.20578 0 Loop time of 0.780451 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.199571578 -326.205784717 -326.205784717 Force two-norm initial, final = 1.40932 3.62612e-05 Force max component initial, final = 1.30381 3.46714e-05 Final line search alpha, max atom move = 1 3.46714e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63485 | 0.63485 | 0.63485 | 0.0 | 81.34 Neigh | 0.048819 | 0.048819 | 0.048819 | 0.0 | 6.26 Comm | 0.026621 | 0.026621 | 0.026621 | 0.0 | 3.41 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.13 Other | | 0.06894 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537014 -326.08262 -326.08262 178.56458 -356.42008 -24.03921 916.15304 -326.08262 0 537100 -326.0873 -326.0873 5.5232404 -10.630028 3.7196647 23.480084 -326.0873 0 537200 -326.08735 -326.08735 0.97156006 -0.95659382 3.6104955 0.26077845 -326.08735 0 537300 -326.08735 -326.08735 0.59650369 0.97705337 0.72122237 0.091235338 -326.08735 0 537400 -326.08735 -326.08735 -0.016489797 -0.031314215 -0.0093921421 -0.0087630345 -326.08735 0 537500 -326.08735 -326.08735 -3.4325459e-06 -1.8128367e-05 -4.9393649e-05 5.7224378e-05 -326.08735 0 537600 -326.08735 -326.08735 -1.4244454e-06 -2.6063271e-06 -6.8275931e-07 -9.8424979e-07 -326.08735 0 537665 -326.08735 -326.08735 1.6694112e-08 1.3226459e-08 1.8003777e-08 1.8852101e-08 -326.08735 0 Loop time of 0.966904 on 1 procs for 651 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.082624415 -326.087347436 -326.087347436 Force two-norm initial, final = 1.26716 5.31654e-11 Force max component initial, final = 1.14388 2.35351e-11 Final line search alpha, max atom move = 1 2.35351e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77917 | 0.77917 | 0.77917 | 0.0 | 80.58 Neigh | 0.068411 | 0.068411 | 0.068411 | 0.0 | 7.08 Comm | 0.033385 | 0.033385 | 0.033385 | 0.0 | 3.45 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.0012422 | 0.0012422 | 0.0012422 | 0.0 | 0.13 Other | | 0.08448 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537665 -325.98473 -325.98473 178.56408 -254.08156 3.1827557 786.59104 -325.98473 0 537700 -325.98797 -325.98797 24.01354 -7.7099116 11.109059 68.641474 -325.98797 0 537800 -325.98816 -325.98816 2.9763053 2.9903483 4.8585077 1.08006 -325.98816 0 537900 -325.98816 -325.98816 -5.0342826 -2.3755109 -12.768079 0.040742291 -325.98816 0 538000 -325.98816 -325.98816 -0.40314875 -0.50969194 -0.050329603 -0.64942471 -325.98816 0 538100 -325.98816 -325.98816 0.01078273 0.0051242604 0.023151158 0.004072771 -325.98816 0 538200 -325.98816 -325.98816 0.00082287509 0.00085577353 0.00030938051 0.0013034712 -325.98816 0 538300 -325.98816 -325.98816 0.0002073954 0.0007859884 0.0002820822 -0.00044588439 -325.98816 0 538400 -325.98816 -325.98816 3.0205477e-07 -4.428653e-07 1.9890848e-05 -1.8541819e-05 -325.98816 0 538444 -325.98816 -325.98816 1.2214583e-08 1.254386e-08 1.3418525e-08 1.0681362e-08 -325.98816 0 Loop time of 1.15905 on 1 procs for 779 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.984727253 -325.988163614 -325.988163614 Force two-norm initial, final = 1.06624 2.94417e-11 Force max component initial, final = 0.982347 1.67609e-11 Final line search alpha, max atom move = 1 1.67609e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94023 | 0.94023 | 0.94023 | 0.0 | 81.12 Neigh | 0.075753 | 0.075753 | 0.075753 | 0.0 | 6.54 Comm | 0.039737 | 0.039737 | 0.039737 | 0.0 | 3.43 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.0015457 | 0.0015457 | 0.0015457 | 0.0 | 0.13 Other | | 0.1015 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538444 -325.90747 -325.90747 141.84547 -202.9798 5.5924827 622.92373 -325.90747 0 538500 -325.90955 -325.90955 -3.6292535 -1.4055602 -3.2944326 -6.1877677 -325.90955 0 538600 -325.90961 -325.90961 -1.1341224 2.2561755 -3.3082606 -2.3502822 -325.90961 0 538700 -325.90961 -325.90961 0.459202 0.48332092 0.53986689 0.3544182 -325.90961 0 538800 -325.90961 -325.90961 0.079607795 0.098381997 0.64336846 -0.50292708 -325.90961 0 538900 -325.90961 -325.90961 -0.20412995 0.30698443 -0.62981357 -0.28956072 -325.90961 0 539000 -325.90961 -325.90961 -0.098754777 -0.056258644 -0.16368636 -0.076319324 -325.90961 0 539100 -325.90961 -325.90961 -0.063886451 -0.055335372 -0.092698999 -0.043624982 -325.90961 0 539200 -325.90961 -325.90961 0.0072408583 -0.0085569753 -0.0060249322 0.036304482 -325.90961 0 539239 -325.90961 -325.90961 -0.0034640878 -0.0011981899 -0.00604693 -0.0031471434 -325.90961 0 Loop time of 1.1568 on 1 procs for 795 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.90746803 -325.909612368 -325.909612368 Force two-norm initial, final = 0.844835 1.37661e-05 Force max component initial, final = 0.778132 7.55467e-06 Final line search alpha, max atom move = 1 7.55467e-06 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95506 | 0.95506 | 0.95506 | 0.0 | 82.56 Neigh | 0.05754 | 0.05754 | 0.05754 | 0.0 | 4.97 Comm | 0.039041 | 0.039041 | 0.039041 | 0.0 | 3.37 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.0015461 | 0.0015461 | 0.0015461 | 0.0 | 0.13 Other | | 0.1034 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539239 -325.85234 -325.85234 67.63986 -171.19816 -18.117912 392.23566 -325.85234 0 539300 -325.85331 -325.85331 8.9592098 33.473578 -0.37325098 -6.222698 -325.85331 0 539400 -325.85333 -325.85333 -0.21265167 -1.3210732 4.2894967 -3.6063785 -325.85333 0 539500 -325.85333 -325.85333 0.66452669 0.17214369 1.6141761 0.20726023 -325.85333 0 539600 -325.85333 -325.85333 0.038001559 0.053397089 0.02822564 0.032381948 -325.85333 0 539666 -325.85333 -325.85333 -0.027975008 -0.082193589 0.023707831 -0.025439264 -325.85333 0 Loop time of 0.622096 on 1 procs for 427 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.852342827 -325.853331541 -325.853331541 Force two-norm initial, final = 0.554556 0.000114451 Force max component initial, final = 0.490059 0.000102711 Final line search alpha, max atom move = 1 0.000102711 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51267 | 0.51267 | 0.51267 | 0.0 | 82.41 Neigh | 0.031932 | 0.031932 | 0.031932 | 0.0 | 5.13 Comm | 0.02102 | 0.02102 | 0.02102 | 0.0 | 3.38 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.13 Other | | 0.0555 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 539666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539666 -325.8202 -325.8202 25.143805 -109.9196 -20.617316 205.96833 -325.8202 0 539700 -325.82049 -325.82049 5.9216443 -7.1673976 30.528906 -5.5965758 -325.82049 0 539800 -325.8205 -325.8205 0.86200973 3.2901849 0.28535292 -0.98950859 -325.8205 0 539900 -325.8205 -325.8205 -2.3956799 -2.2450186 -2.2407967 -2.7012244 -325.8205 0 540000 -325.8205 -325.8205 -0.39191844 -0.3215608 -1.2052124 0.35101791 -325.8205 0 540100 -325.8205 -325.8205 0.2530782 0.11014366 0.36104447 0.28804647 -325.8205 0 540200 -325.8205 -325.8205 0.2068111 0.089105919 0.25498692 0.27634047 -325.8205 0 540300 -325.8205 -325.8205 0.086110537 0.097001649 0.061218773 0.10011119 -325.8205 0 540400 -325.8205 -325.8205 0.0086651474 0.034347093 -0.0044992302 -0.0038524207 -325.8205 0 540437 -325.8205 -325.8205 -0.0019285372 0.0012694645 -0.0036756198 -0.0033794564 -325.8205 0 Loop time of 1.08166 on 1 procs for 771 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 = -325.820202956 -325.820500571 -325.820500571 Force two-norm initial, final = 0.304239 7.24506e-06 Force max component initial, final = 0.257363 4.59294e-06 Final line search alpha, max atom move = 1 4.59294e-06 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92644 | 0.92644 | 0.92644 | 0.0 | 85.65 Neigh | 0.018263 | 0.018263 | 0.018263 | 0.0 | 1.69 Comm | 0.034819 | 0.034819 | 0.034819 | 0.0 | 3.22 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.0015099 | 0.0015099 | 0.0015099 | 0.0 | 0.14 Other | | 0.1004 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 26 Dangerous builds = 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 : 540437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540437 -325.81156 -325.81156 16.056743 -20.889828 -0.62396779 69.684026 -325.81156 0 540500 -325.8116 -325.8116 0.69737599 0.38090217 -0.4033275 2.1145533 -325.8116 0 540600 -325.8116 -325.8116 0.39818539 -1.3673897 -0.65710777 3.2190537 -325.8116 0 540700 -325.8116 -325.8116 0.060796071 -0.026651634 0.03063019 0.17840966 -325.8116 0 540800 -325.8116 -325.8116 -0.00057135793 -0.012264665 0.017472693 -0.0069221022 -325.8116 0 540900 -325.8116 -325.8116 -1.5372418e-05 0.00070087331 -0.00071215045 -3.484012e-05 -325.8116 0 541000 -325.8116 -325.8116 -6.3997892e-07 2.1105007e-06 -1.6678074e-06 -2.3626301e-06 -325.8116 0 541029 -325.8116 -325.8116 -2.2842819e-06 -2.1606222e-06 -1.7489632e-06 -2.9432602e-06 -325.8116 0 Loop time of 0.823406 on 1 procs for 592 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.811555053 -325.811596893 -325.811596893 Force two-norm initial, final = 0.0954115 5.08673e-09 Force max component initial, final = 0.0870761 3.67784e-09 Final line search alpha, max atom move = 1 3.67784e-09 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71199 | 0.71199 | 0.71199 | 0.0 | 86.47 Neigh | 0.0070362 | 0.0070362 | 0.0070362 | 0.0 | 0.85 Comm | 0.026268 | 0.026268 | 0.026268 | 0.0 | 3.19 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.14 Other | | 0.07681 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541029 -325.82607 -325.82607 -59.218587 41.742073 -50.715364 -168.68247 -325.82607 0 541100 -325.82623 -325.82623 0.32315671 1.338878 -0.78389374 0.41448587 -325.82623 0 541200 -325.82623 -325.82623 0.10690572 0.23399959 0.85917748 -0.77245991 -325.82623 0 541300 -325.82623 -325.82623 0.066793266 0.51522934 -1.2262529 0.91140338 -325.82623 0 541400 -325.82623 -325.82623 0.48155036 0.75399077 -0.86605807 1.5567184 -325.82623 0 541500 -325.82623 -325.82623 0.10991842 -0.063196786 0.42298113 -0.030029096 -325.82623 0 541600 -325.82623 -325.82623 0.093031614 0.02101641 0.27308596 -0.015007524 -325.82623 0 541700 -325.82623 -325.82623 0.4067605 0.38537091 0.52072652 0.31418407 -325.82623 0 541800 -325.82623 -325.82623 -0.087915193 -0.14115623 -0.031900889 -0.090688456 -325.82623 0 541900 -325.82623 -325.82623 0.026219428 0.18919342 -0.10395773 -0.006577401 -325.82623 0 542000 -325.82623 -325.82623 0.018518362 0.0031050403 0.030685678 0.021764367 -325.82623 0 542100 -325.82623 -325.82623 -0.0016433707 -0.024079137 -0.021872636 0.041021662 -325.82623 0 542200 -325.82623 -325.82623 3.966499e-05 3.6228749e-05 4.2122429e-05 4.0643793e-05 -325.82623 0 542300 -325.82623 -325.82623 -1.1339488e-08 4.863223e-08 -2.9070582e-08 -5.3580113e-08 -325.82623 0 542336 -325.82623 -325.82623 -7.6885479e-09 -2.8602116e-07 -2.7008277e-07 5.3303829e-07 -325.82623 0 Loop time of 1.82021 on 1 procs for 1307 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 = -325.826072413 -325.826234563 -325.826234563 Force two-norm initial, final = 0.231525 8.36683e-10 Force max component initial, final = 0.210788 6.66086e-10 Final line search alpha, max atom move = 1 6.66086e-10 Iterations, force evaluations = 1307 2614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5708 | 1.5708 | 1.5708 | 0.0 | 86.30 Neigh | 0.019653 | 0.019653 | 0.019653 | 0.0 | 1.08 Comm | 0.05753 | 0.05753 | 0.05753 | 0.0 | 3.16 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.02 Modify | 0.0025139 | 0.0025139 | 0.0025139 | 0.0 | 0.14 Other | | 0.1693 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542336 -325.86373 -325.86373 -99.928352 103.70612 -53.01897 -350.47221 -325.86373 0 542400 -325.86431 -325.86431 15.807936 12.047261 18.685414 16.691135 -325.86431 0 542500 -325.86435 -325.86435 1.3203815 -0.23263148 3.7181488 0.4756272 -325.86435 0 542600 -325.86435 -325.86435 -0.13762807 1.039341 -1.1624774 -0.28974777 -325.86435 0 542700 -325.86435 -325.86435 -0.12501317 0.10770563 -0.35287742 -0.12986774 -325.86435 0 542800 -325.86435 -325.86435 -0.027743265 -0.19807326 -0.029848654 0.14469212 -325.86435 0 542900 -325.86435 -325.86435 -5.9859158e-05 0.00017999676 -0.00043045118 7.087695e-05 -325.86435 0 543000 -325.86435 -325.86435 -6.3579084e-06 -2.8972796e-06 -1.8897308e-05 2.7208621e-06 -325.86435 0 543051 -325.86435 -325.86435 -2.6228685e-07 -2.7589034e-07 -2.4775385e-07 -2.6321635e-07 -325.86435 0 Loop time of 1.06376 on 1 procs for 715 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.863732245 -325.864352488 -325.864352488 Force two-norm initial, final = 0.473392 1.271e-09 Force max component initial, final = 0.437923 3.44666e-10 Final line search alpha, max atom move = 1 3.44666e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85778 | 0.85778 | 0.85778 | 0.0 | 80.64 Neigh | 0.075092 | 0.075092 | 0.075092 | 0.0 | 7.06 Comm | 0.036685 | 0.036685 | 0.036685 | 0.0 | 3.45 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.0013931 | 0.0013931 | 0.0013931 | 0.0 | 0.13 Other | | 0.0926 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543051 -325.92494 -325.92494 -73.255296 202.70753 0.55104349 -423.02446 -325.92494 0 543100 -325.92607 -325.92607 3.546123 3.6862901 1.0040155 5.9480633 -325.92607 0 543200 -325.9261 -325.9261 -1.5274829 -1.8014081 -1.8248464 -0.95619432 -325.9261 0 543300 -325.9261 -325.9261 -0.70271196 -0.96309678 -0.23868178 -0.90635732 -325.9261 0 543400 -325.9261 -325.9261 -0.22860315 0.17016639 -0.62683604 -0.22913981 -325.9261 0 543500 -325.9261 -325.9261 -0.0042073653 -0.005875072 -0.0072442938 0.00049726997 -325.9261 0 543600 -325.9261 -325.9261 2.4532076e-05 -0.00015672311 0.0004085165 -0.00017819716 -325.9261 0 543682 -325.9261 -325.9261 2.904369e-05 1.6931435e-05 2.5051913e-05 4.5147722e-05 -325.9261 0 Loop time of 0.914867 on 1 procs for 631 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.924943396 -325.92610401 -325.92610401 Force two-norm initial, final = 0.606207 6.81012e-08 Force max component initial, final = 0.528509 5.64089e-08 Final line search alpha, max atom move = 1 5.64089e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76444 | 0.76444 | 0.76444 | 0.0 | 83.56 Neigh | 0.036325 | 0.036325 | 0.036325 | 0.0 | 3.97 Comm | 0.030084 | 0.030084 | 0.030084 | 0.0 | 3.29 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.0012276 | 0.0012276 | 0.0012276 | 0.0 | 0.13 Other | | 0.0826 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 52 Dangerous builds = 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 : 543682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543682 -326.00812 -326.00812 -110.78208 252.36088 1.0107797 -585.71789 -326.00812 0 543700 -326.01004 -326.01004 -32.145353 -19.847652 -50.69796 -25.890445 -326.01004 0 543800 -326.01032 -326.01032 10.331197 10.189582 6.373745 14.430265 -326.01032 0 543900 -326.01033 -326.01033 -0.34674788 -0.51138721 0.47320634 -1.0020628 -326.01033 0 544000 -326.01033 -326.01033 -0.4453492 -0.42790351 0.39420936 -1.3023534 -326.01033 0 544100 -326.01033 -326.01033 -0.0267513 0.0070987864 -0.16611214 0.078759452 -326.01033 0 544200 -326.01033 -326.01033 -0.0071408974 0.050916 0.31230554 -0.38464423 -326.01033 0 544300 -326.01033 -326.01033 -0.025094097 0.02163519 -0.015512934 -0.081404546 -326.01033 0 544400 -326.01033 -326.01033 -0.011071322 -0.0045756726 -0.016729239 -0.011909055 -326.01033 0 544468 -326.01033 -326.01033 -0.0037967636 -0.0042411445 -0.007832345 0.0006831986 -326.01033 0 Loop time of 1.15279 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.008117163 -326.010332891 -326.010332891 Force two-norm initial, final = 0.823969 1.11704e-05 Force max component initial, final = 0.731688 9.78322e-06 Final line search alpha, max atom move = 1 9.78322e-06 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94237 | 0.94237 | 0.94237 | 0.0 | 81.75 Neigh | 0.068359 | 0.068359 | 0.068359 | 0.0 | 5.93 Comm | 0.038975 | 0.038975 | 0.038975 | 0.0 | 3.38 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.0015156 | 0.0015156 | 0.0015156 | 0.0 | 0.13 Other | | 0.1014 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544468 -326.1115 -326.1115 -160.37332 284.4451 7.9613264 -773.52638 -326.1115 0 544500 -326.11471 -326.11471 31.117346 -26.509933 59.512643 60.34933 -326.11471 0 544600 -326.11508 -326.11508 1.3925357 -1.0922716 -1.369775 6.6396536 -326.11508 0 544700 -326.1151 -326.1151 -0.41954316 0.52380992 -0.30571379 -1.4767256 -326.1151 0 544800 -326.1151 -326.1151 -0.07223241 0.64194567 -0.42087763 -0.43776527 -326.1151 0 544900 -326.1151 -326.1151 -0.0056730327 -0.0039249265 -0.0059944909 -0.0070996806 -326.1151 0 545000 -326.1151 -326.1151 -2.5936756e-06 0.00012714164 -0.00019183273 5.6910057e-05 -326.1151 0 545100 -326.1151 -326.1151 -1.5897771e-08 -1.1174823e-05 -7.4672232e-08 1.1201801e-05 -326.1151 0 545200 -326.1151 -326.1151 1.6745295e-08 3.6313702e-09 5.8594412e-08 -1.1989897e-08 -326.1151 0 Loop time of 1.0909 on 1 procs for 732 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.111503055 -326.115098428 -326.115098428 Force two-norm initial, final = 1.06206 8.42405e-11 Force max component initial, final = 0.966139 7.31727e-11 Final line search alpha, max atom move = 1 7.31727e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87914 | 0.87914 | 0.87914 | 0.0 | 80.59 Neigh | 0.076841 | 0.076841 | 0.076841 | 0.0 | 7.04 Comm | 0.037805 | 0.037805 | 0.037805 | 0.0 | 3.47 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.0014453 | 0.0014453 | 0.0014453 | 0.0 | 0.13 Other | | 0.09545 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 110 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545200 -326.23432 -326.23432 -157.1519 359.27107 14.397412 -845.12417 -326.23432 0 545300 -326.23889 -326.23889 10.845853 22.42871 5.5512328 4.5576151 -326.23889 0 545400 -326.23896 -326.23896 0.064028903 -2.370601 1.8681205 0.6945673 -326.23896 0 545500 -326.23896 -326.23896 0.01321126 0.1991689 -0.063340129 -0.096194989 -326.23896 0 545600 -326.23896 -326.23896 0.021513544 0.10025427 -0.00054836813 -0.035165268 -326.23896 0 545700 -326.23896 -326.23896 6.753879e-05 9.1886601e-05 5.0558945e-05 6.0170825e-05 -326.23896 0 545800 -326.23896 -326.23896 2.0147855e-06 5.7026625e-06 -5.7986934e-08 3.9968109e-07 -326.23896 0 545900 -326.23896 -326.23896 5.3572582e-08 8.9902731e-07 -7.9510036e-07 5.6790798e-08 -326.23896 0 545978 -326.23896 -326.23896 1.1953622e-08 1.4889013e-08 2.0899648e-08 7.2205249e-11 -326.23896 0 Loop time of 1.17082 on 1 procs for 778 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.234316985 -326.238960294 -326.238960294 Force two-norm initial, final = 1.1855 4.64367e-11 Force max component initial, final = 1.05532 2.60939e-11 Final line search alpha, max atom move = 1 2.60939e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93769 | 0.93769 | 0.93769 | 0.0 | 80.09 Neigh | 0.089396 | 0.089396 | 0.089396 | 0.0 | 7.64 Comm | 0.040706 | 0.040706 | 0.040706 | 0.0 | 3.48 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0015624 | 0.0015624 | 0.0015624 | 0.0 | 0.13 Other | | 0.1012 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545978 -326.37178 -326.37178 -195.96149 341.87307 12.667658 -942.42521 -326.37178 0 546000 -326.37678 -326.37678 10.513977 65.155208 -60.108888 26.495612 -326.37678 0 546100 -326.37763 -326.37763 7.6061162 34.06057 1.2744395 -12.516661 -326.37763 0 546200 -326.37766 -326.37766 0.24036136 -3.1207139 2.4379906 1.4038074 -326.37766 0 546300 -326.37767 -326.37767 -0.53384173 -1.4599459 -0.82244438 0.68086509 -326.37767 0 546400 -326.37767 -326.37767 -0.27597937 -0.22175 -0.44622302 -0.15996509 -326.37767 0 546500 -326.37767 -326.37767 -0.42151736 -0.59531096 -0.71025974 0.041018613 -326.37767 0 546600 -326.37767 -326.37767 -0.011229325 -0.0419438 -0.024836334 0.03309216 -326.37767 0 546602 -326.37767 -326.37767 -0.025524013 -0.0045542024 -0.019658144 -0.052359692 -326.37767 0 Loop time of 0.947057 on 1 procs for 624 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 = -326.371775628 -326.377666937 -326.377666937 Force two-norm initial, final = 1.29595 7.86869e-05 Force max component initial, final = 1.17655 6.53764e-05 Final line search alpha, max atom move = 1 6.53764e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74873 | 0.74873 | 0.74873 | 0.0 | 79.06 Neigh | 0.082245 | 0.082245 | 0.082245 | 0.0 | 8.68 Comm | 0.033553 | 0.033553 | 0.033553 | 0.0 | 3.54 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0012026 | 0.0012026 | 0.0012026 | 0.0 | 0.13 Other | | 0.08112 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 118 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546602 -326.51876 -326.51876 -241.61098 292.47593 26.108929 -1043.4178 -326.51876 0 546700 -326.52571 -326.52571 -2.7553879 -2.348156 4.2307121 -10.14872 -326.52571 0 546800 -326.52579 -326.52579 -1.3282557 -0.46775895 -2.1613243 -1.3556839 -326.52579 0 546900 -326.52579 -326.52579 -0.064474079 -0.36335503 0.16706155 0.0028712335 -326.52579 0 547000 -326.52579 -326.52579 -0.067749654 -0.10311392 -0.072182756 -0.027952287 -326.52579 0 547054 -326.52579 -326.52579 -0.0012940597 -0.0022841078 -0.0016157989 1.7727704e-05 -326.52579 0 Loop time of 0.682437 on 1 procs for 452 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.5187624 -326.525786509 -326.525786509 Force two-norm initial, final = 1.40013 6.16681e-06 Force max component initial, final = 1.30228 2.84924e-06 Final line search alpha, max atom move = 1 2.84924e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54299 | 0.54299 | 0.54299 | 0.0 | 79.57 Neigh | 0.055729 | 0.055729 | 0.055729 | 0.0 | 8.17 Comm | 0.024062 | 0.024062 | 0.024062 | 0.0 | 3.53 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.13 Other | | 0.05867 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547054 -326.66863 -326.66863 -275.33427 222.52923 45.831925 -1094.364 -326.66863 0 547100 -326.6759 -326.6759 3.7732803 -23.054674 4.8416797 29.532835 -326.6759 0 547200 -326.67623 -326.67623 0.64370022 -2.0647338 2.8812818 1.1145527 -326.67623 0 547300 -326.67624 -326.67624 3.2018213 4.3518301 1.0777502 4.1758835 -326.67624 0 547400 -326.67624 -326.67624 -0.21181357 -0.14657564 -0.65122208 0.16235702 -326.67624 0 547500 -326.67624 -326.67624 -0.00061924294 0.0056710186 0.0022681876 -0.0097969351 -326.67624 0 547600 -326.67624 -326.67624 -0.00040733256 -0.00065253654 -0.00015471952 -0.00041474164 -326.67624 0 547700 -326.67624 -326.67624 1.869472e-06 -4.7534055e-06 -5.222867e-06 1.5584689e-05 -326.67624 0 547800 -326.67624 -326.67624 3.3697627e-08 3.3556872e-08 4.1462473e-08 2.6073535e-08 -326.67624 0 547900 -326.67624 -326.67624 2.4450221e-08 -4.4925802e-09 3.1848406e-08 4.5994836e-08 -326.67624 0 547942 -326.67624 -326.67624 8.5735576e-10 2.7965344e-09 -3.0397748e-11 -1.9406937e-10 -326.67624 0 Loop time of 1.29773 on 1 procs for 888 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 = -326.668633164 -326.676241799 -326.676241799 Force two-norm initial, final = 1.44284 5.54898e-12 Force max component initial, final = 1.36543 3.48732e-12 Final line search alpha, max atom move = 1 3.48732e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0674 | 1.0674 | 1.0674 | 0.0 | 82.25 Neigh | 0.065493 | 0.065493 | 0.065493 | 0.0 | 5.05 Comm | 0.043648 | 0.043648 | 0.043648 | 0.0 | 3.36 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.02 Modify | 0.0017529 | 0.0017529 | 0.0017529 | 0.0 | 0.14 Other | | 0.1191 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547942 -326.81458 -326.81458 -248.4271 212.54766 80.474253 -1038.3032 -326.81458 0 548000 -326.82144 -326.82144 -33.500677 -14.516324 -69.360653 -16.625053 -326.82144 0 548100 -326.82157 -326.82157 -18.704514 -23.296252 -4.5588357 -28.258453 -326.82157 0 548200 -326.82158 -326.82158 -2.5395636 -4.1870378 -2.641482 -0.79017092 -326.82158 0 548300 -326.82158 -326.82158 -0.14196809 -0.093356267 -0.082309069 -0.25023895 -326.82158 0 548400 -326.82158 -326.82158 0.044262083 0.018149319 0.06264276 0.051994169 -326.82158 0 548500 -326.82158 -326.82158 -0.0017409774 0.0030626797 -0.0049600111 -0.0033256006 -326.82158 0 548600 -326.82158 -326.82158 0.00015324984 -9.5429336e-06 0.0002770854 0.00019220704 -326.82158 0 548700 -326.82158 -326.82158 1.5414904e-07 5.0461307e-07 5.8185574e-07 -6.2402168e-07 -326.82158 0 548786 -326.82158 -326.82158 -5.753917e-09 5.0228376e-09 -2.4581524e-09 -1.9826436e-08 -326.82158 0 Loop time of 1.22709 on 1 procs for 844 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.81457785 -326.821579326 -326.821579326 Force two-norm initial, final = 1.3722 2.91924e-11 Force max component initial, final = 1.29504 2.47334e-11 Final line search alpha, max atom move = 1 2.47334e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0146 | 1.0146 | 1.0146 | 0.0 | 82.69 Neigh | 0.060235 | 0.060235 | 0.060235 | 0.0 | 4.91 Comm | 0.041021 | 0.041021 | 0.041021 | 0.0 | 3.34 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.0016515 | 0.0016515 | 0.0016515 | 0.0 | 0.13 Other | | 0.1093 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548786 -326.94786 -326.94786 -261.31688 47.642648 107.3723 -938.9656 -326.94786 0 548800 -326.95218 -326.95218 -1.468574 -62.034136 -125.02991 182.65832 -326.95218 0 548900 -326.95347 -326.95347 -13.497755 -41.134305 -32.612524 33.253562 -326.95347 0 549000 -326.95362 -326.95362 0.85615073 1.7550036 3.4307904 -2.6173418 -326.95362 0 549100 -326.95363 -326.95363 -0.96746778 -1.9833709 -1.3851575 0.46612506 -326.95363 0 549200 -326.95363 -326.95363 -0.43346764 -0.20152752 -0.57283046 -0.52604492 -326.95363 0 549300 -326.95363 -326.95363 0.58252228 0.83994361 1.1789108 -0.27128758 -326.95363 0 549345 -326.95363 -326.95363 -0.011431185 0.02273475 -0.015263099 -0.041765206 -326.95363 0 Loop time of 0.98807 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.947858283 -326.953627612 -326.953627612 Force two-norm initial, final = 1.22308 8.17333e-05 Force max component initial, final = 1.17079 5.2084e-05 Final line search alpha, max atom move = 1 5.2084e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67332 | 0.67332 | 0.67332 | 0.0 | 68.14 Neigh | 0.19833 | 0.19833 | 0.19833 | 0.0 | 20.07 Comm | 0.041008 | 0.041008 | 0.041008 | 0.0 | 4.15 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.11 Other | | 0.07411 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 288 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549345 -327.05698 -327.05698 -239.41856 -58.222989 109.90123 -769.93391 -327.05698 0 549400 -327.06078 -327.06078 7.1459373 -3.9420305 19.347522 6.0323209 -327.06078 0 549500 -327.06088 -327.06088 2.406558 -1.6680987 3.5821869 5.3055857 -327.06088 0 549600 -327.06088 -327.06088 -1.5664995 -1.6951957 -2.4540671 -0.5502359 -327.06088 0 549700 -327.06088 -327.06088 0.21743706 0.18732049 0.27743455 0.18755615 -327.06088 0 549800 -327.06089 -327.06089 -0.16368922 0.10698381 0.070898268 -0.66894975 -327.06089 0 549900 -327.06089 -327.06089 -0.0085548653 -0.038036811 -0.00086361695 0.013235832 -327.06089 0 549965 -327.06089 -327.06089 0.004250305 0.0080647684 0.0015488825 0.0031372642 -327.06089 0 Loop time of 0.913777 on 1 procs for 620 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 = -327.056981459 -327.060885107 -327.060885107 Force two-norm initial, final = 1.00746 1.33882e-05 Force max component initial, final = 0.959737 1.00499e-05 Final line search alpha, max atom move = 1 1.00499e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74667 | 0.74667 | 0.74667 | 0.0 | 81.71 Neigh | 0.05377 | 0.05377 | 0.05377 | 0.0 | 5.88 Comm | 0.031122 | 0.031122 | 0.031122 | 0.0 | 3.41 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.13 Other | | 0.08081 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549965 -327.13361 -327.13361 -155.65343 -129.0904 156.6179 -494.48781 -327.13361 0 550000 -327.13514 -327.13514 -33.789022 -7.8408457 -11.701896 -81.824323 -327.13514 0 550100 -327.13533 -327.13533 -18.374187 -31.63077 10.000952 -33.492743 -327.13533 0 550200 -327.13535 -327.13535 -0.86074864 -0.98447793 0.24785173 -1.8456197 -327.13535 0 550300 -327.13535 -327.13535 -1.3872475 -0.99048895 -1.3998997 -1.771354 -327.13535 0 550400 -327.13535 -327.13535 0.17689774 0.69255123 0.12250756 -0.28436557 -327.13535 0 550500 -327.13535 -327.13535 0.13810914 0.17834599 0.24943629 -0.01345485 -327.13535 0 550600 -327.13535 -327.13535 0.024547117 0.015383616 0.0014713534 0.056786381 -327.13535 0 550690 -327.13535 -327.13535 -0.00012707054 0.0019276426 -0.0049236047 0.0026147505 -327.13535 0 Loop time of 1.09617 on 1 procs for 725 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.13360817 -327.135354825 -327.135354825 Force two-norm initial, final = 0.690129 1.27985e-05 Force max component initial, final = 0.616228 6.1341e-06 Final line search alpha, max atom move = 1 6.1341e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87555 | 0.87555 | 0.87555 | 0.0 | 79.87 Neigh | 0.085266 | 0.085266 | 0.085266 | 0.0 | 7.78 Comm | 0.038539 | 0.038539 | 0.038539 | 0.0 | 3.52 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0014911 | 0.0014911 | 0.0014911 | 0.0 | 0.14 Other | | 0.09511 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 122 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550690 -327.16931 -327.16931 -57.975703 -186.78356 230.67575 -217.8193 -327.16931 0 550700 -327.16963 -327.16963 -96.204377 -64.050569 -68.469088 -156.09347 -327.16963 0 550800 -327.16971 -327.16971 2.0794779 2.994149 1.4052878 1.838997 -327.16971 0 550900 -327.16971 -327.16971 -0.11965046 0.24518343 -0.36121646 -0.24291834 -327.16971 0 551000 -327.16971 -327.16971 -0.0078386817 -0.035622857 -0.0024503984 0.014557211 -327.16971 0 551100 -327.16971 -327.16971 -2.4547891e-05 -0.00042059019 0.00038927899 -4.2332481e-05 -327.16971 0 551200 -327.16971 -327.16971 1.7761376e-08 2.6332335e-07 -3.7101974e-07 1.6098052e-07 -327.16971 0 551300 -327.16971 -327.16971 2.9153909e-09 2.6001541e-09 4.2400505e-09 1.9059682e-09 -327.16971 0 551319 -327.16971 -327.16971 -6.5696142e-10 -2.5728059e-10 -1.4893046e-09 -2.2429904e-10 -327.16971 0 Loop time of 0.907982 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.169310242 -327.169711412 -327.169711412 Force two-norm initial, final = 0.466202 4.40106e-12 Force max component initial, final = 0.287419 1.85524e-12 Final line search alpha, max atom move = 1 1.85524e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75562 | 0.75562 | 0.75562 | 0.0 | 83.22 Neigh | 0.039839 | 0.039839 | 0.039839 | 0.0 | 4.39 Comm | 0.029988 | 0.029988 | 0.029988 | 0.0 | 3.30 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.13 Other | | 0.08114 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 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 : 551319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551319 -327.16423 -327.16423 40.38666 -201.33775 264.06981 58.427916 -327.16423 0 551400 -327.16434 -327.16434 2.6141572 4.0531496 0.14653826 3.6427838 -327.16434 0 551500 -327.16434 -327.16434 0.95029975 0.53233872 -0.64738312 2.9659436 -327.16434 0 551600 -327.16434 -327.16434 0.32517037 0.070017556 -0.2648296 1.1703232 -327.16434 0 551700 -327.16434 -327.16434 0.12213716 0.43599072 -0.045314551 -0.024264686 -327.16434 0 551800 -327.16434 -327.16434 0.11011736 0.087474318 0.1220235 0.12085425 -327.16434 0 551900 -327.16434 -327.16434 0.07718111 -0.008921459 0.12319379 0.117271 -327.16434 0 551907 -327.16434 -327.16434 -0.038093055 -0.022084981 -0.079218162 -0.012976021 -327.16434 0 Loop time of 0.825062 on 1 procs for 588 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 = -327.164228784 -327.164340496 -327.164340496 Force two-norm initial, final = 0.421478 0.000113588 Force max component initial, final = 0.329008 9.86846e-05 Final line search alpha, max atom move = 1 9.86846e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70814 | 0.70814 | 0.70814 | 0.0 | 85.83 Neigh | 0.01398 | 0.01398 | 0.01398 | 0.0 | 1.69 Comm | 0.026148 | 0.026148 | 0.026148 | 0.0 | 3.17 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.0011225 | 0.0011225 | 0.0011225 | 0.0 | 0.14 Other | | 0.07551 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551907 -327.12468 -327.12468 62.105656 -374.39565 283.34115 277.37147 -327.12468 0 552000 -327.12534 -327.12534 -1.2285679 -0.34120846 -3.0247116 -0.3197836 -327.12534 0 552100 -327.12534 -327.12534 -0.65918591 -1.9140635 -0.51629332 0.45279908 -327.12534 0 552200 -327.12534 -327.12534 0.78631181 0.24885661 1.5002116 0.60986722 -327.12534 0 552300 -327.12534 -327.12534 0.19992572 0.30875236 0.076672212 0.21435259 -327.12534 0 552400 -327.12534 -327.12534 0.021330416 0.016727474 0.036142239 0.011121534 -327.12534 0 552500 -327.12534 -327.12534 0.028151433 0.0083750298 0.067016353 0.0090629154 -327.12534 0 552530 -327.12534 -327.12534 0.009278221 0.0053888971 0.0047517037 0.017694062 -327.12534 0 Loop time of 0.891021 on 1 procs for 623 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 = -327.124684884 -327.125340073 -327.125340073 Force two-norm initial, final = 0.687385 3.52656e-05 Force max component initial, final = 0.466483 2.20446e-05 Final line search alpha, max atom move = 1 2.20446e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75021 | 0.75021 | 0.75021 | 0.0 | 84.20 Neigh | 0.030108 | 0.030108 | 0.030108 | 0.0 | 3.38 Comm | 0.028941 | 0.028941 | 0.028941 | 0.0 | 3.25 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.13 Other | | 0.08039 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 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 : 552530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552530 -327.05893 -327.05893 107.07307 -420.13324 288.29226 453.06019 -327.05893 0 552600 -327.06041 -327.06041 -4.3194116 -17.690863 12.579704 -7.8470762 -327.06041 0 552700 -327.06043 -327.06043 0.36116414 0.77849628 0.57069629 -0.26570015 -327.06043 0 552800 -327.06043 -327.06043 -0.090905961 -0.067729902 0.094815564 -0.29980354 -327.06043 0 552900 -327.06043 -327.06043 -0.056151467 -0.042701064 -0.060247723 -0.065505614 -327.06043 0 553000 -327.06043 -327.06043 -0.17166824 -0.27545948 -0.11255367 -0.12699158 -327.06043 0 553100 -327.06043 -327.06043 -0.060250238 -0.1638206 -0.037967615 0.021037501 -327.06043 0 553115 -327.06043 -327.06043 0.013541559 0.018925244 -0.0065040696 0.028203501 -327.06043 0 Loop time of 0.851785 on 1 procs for 585 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 = -327.058931044 -327.060427391 -327.060427391 Force two-norm initial, final = 0.865611 6.58561e-05 Force max component initial, final = 0.564533 3.51393e-05 Final line search alpha, max atom move = 1 3.51393e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7094 | 0.7094 | 0.7094 | 0.0 | 83.28 Neigh | 0.036397 | 0.036397 | 0.036397 | 0.0 | 4.27 Comm | 0.028444 | 0.028444 | 0.028444 | 0.0 | 3.34 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.03 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.13 Other | | 0.07618 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553115 -326.97779 -326.97779 135.36531 -432.87292 278.3434 560.62546 -326.97779 0 553200 -326.97992 -326.97992 2.1809987 2.4403759 -2.532487 6.6351072 -326.97992 0 553300 -326.97995 -326.97995 -0.46612319 -1.2976161 -1.1521155 1.051362 -326.97995 0 553400 -326.97995 -326.97995 -0.20922191 0.27093514 -0.21649078 -0.68211009 -326.97995 0 553500 -326.97995 -326.97995 0.031866303 0.023457114 0.018041372 0.054100422 -326.97995 0 553555 -326.97995 -326.97995 -0.00044861976 -0.0013324273 0.00036957551 -0.00038300748 -326.97995 0 Loop time of 0.672826 on 1 procs for 440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.977788736 -326.9799476 -326.9799476 Force two-norm initial, final = 0.96988 4.90683e-06 Force max component initial, final = 0.698643 1.6612e-06 Final line search alpha, max atom move = 1 1.6612e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53159 | 0.53159 | 0.53159 | 0.0 | 79.01 Neigh | 0.058834 | 0.058834 | 0.058834 | 0.0 | 8.74 Comm | 0.023886 | 0.023886 | 0.023886 | 0.0 | 3.55 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.13 Other | | 0.05754 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553555 -326.89166 -326.89166 180.32745 -390.86375 319.35871 612.48739 -326.89166 0 553600 -326.89403 -326.89403 3.8042324 -4.8292047 6.1554282 10.086474 -326.89403 0 553700 -326.89415 -326.89415 -0.49640195 0.78805891 -1.037409 -1.2398558 -326.89415 0 553800 -326.89415 -326.89415 0.072039749 -0.18152374 -0.38017948 0.77782247 -326.89415 0 553900 -326.89415 -326.89415 -0.44800969 -0.17798062 -0.11605277 -1.0499957 -326.89415 0 554000 -326.89415 -326.89415 0.065272401 0.1483003 0.081273033 -0.033756127 -326.89415 0 554100 -326.89415 -326.89415 -0.00013052742 -0.00027391084 -0.00058084851 0.00046317709 -326.89415 0 554200 -326.89415 -326.89415 5.9705853e-05 0.00012866569 0.00059647311 -0.00054602124 -326.89415 0 554300 -326.89415 -326.89415 -1.2716138e-07 -1.3637359e-07 -7.9145205e-08 -1.6596533e-07 -326.89415 0 554395 -326.89415 -326.89415 1.1673933e-08 1.3006299e-08 1.5644563e-08 6.3709373e-09 -326.89415 0 Loop time of 1.20186 on 1 procs for 840 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 = -326.891661892 -326.894152449 -326.894152449 Force two-norm initial, final = 1.0134 2.66364e-11 Force max component initial, final = 0.763382 1.94986e-11 Final line search alpha, max atom move = 1 1.94986e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0109 | 1.0109 | 1.0109 | 0.0 | 84.11 Neigh | 0.040846 | 0.040846 | 0.040846 | 0.0 | 3.40 Comm | 0.039309 | 0.039309 | 0.039309 | 0.0 | 3.27 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.02 Modify | 0.0016186 | 0.0016186 | 0.0016186 | 0.0 | 0.13 Other | | 0.109 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 58 Dangerous builds = 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 : 554395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554395 -326.81026 -326.81026 207.99843 -319.45401 304.54786 638.90144 -326.81026 0 554400 -326.81185 -326.81185 -187.8512 -293.16954 -148.4943 -121.88974 -326.81185 0 554500 -326.8127 -326.8127 -4.512378 -14.176129 0.67836825 -0.039372993 -326.8127 0 554600 -326.81272 -326.81272 0.91097338 -3.2952193 2.4335224 3.5946171 -326.81272 0 554700 -326.81272 -326.81272 0.85397378 0.67668025 1.5321277 0.35311342 -326.81272 0 554800 -326.81272 -326.81272 -0.020936896 0.0040402286 0.037820444 -0.10467136 -326.81272 0 554900 -326.81272 -326.81272 0.088101476 0.14048861 -0.0067545658 0.13057038 -326.81272 0 555000 -326.81272 -326.81272 -0.00013758157 -0.00094345374 -0.00029377076 0.00082447978 -326.81272 0 555100 -326.81272 -326.81272 6.2896544e-05 5.8613486e-05 6.9070577e-05 6.1005569e-05 -326.81272 0 555114 -326.81272 -326.81272 1.0382094e-07 -7.7893104e-06 -6.9173901e-06 1.5018163e-05 -326.81272 0 Loop time of 1.05426 on 1 procs for 719 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.810261692 -326.812717318 -326.812717318 Force two-norm initial, final = 0.991637 4.64214e-08 Force max component initial, final = 0.796457 1.87208e-08 Final line search alpha, max atom move = 1 1.87208e-08 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86529 | 0.86529 | 0.86529 | 0.0 | 82.08 Neigh | 0.058046 | 0.058046 | 0.058046 | 0.0 | 5.51 Comm | 0.035686 | 0.035686 | 0.035686 | 0.0 | 3.38 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.03 Modify | 0.0014024 | 0.0014024 | 0.0014024 | 0.0 | 0.13 Other | | 0.09357 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 83 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555114 -326.73985 -326.73985 156.76074 -282.69953 199.32748 553.65426 -326.73985 0 555200 -326.74166 -326.74166 18.712408 62.392476 46.947277 -53.20253 -326.74166 0 555300 -326.74167 -326.74167 0.89351385 1.9213312 0.21040977 0.5488006 -326.74167 0 555400 -326.74167 -326.74167 0.81222564 0.97144684 -0.093184083 1.5584142 -326.74167 0 555500 -326.74167 -326.74167 0.018815041 0.166984 -0.12340282 0.012863949 -326.74167 0 555600 -326.74167 -326.74167 0.0061777606 0.036705859 -0.0032840885 -0.014888488 -326.74167 0 555700 -326.74167 -326.74167 0.0037681414 0.0046697788 0.0090232524 -0.0023886072 -326.74167 0 555715 -326.74167 -326.74167 0.0019644753 0.00093039357 0.0021926527 0.0027703797 -326.74167 0 Loop time of 0.88104 on 1 procs for 601 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 = -326.73985293 -326.741672414 -326.741672414 Force two-norm initial, final = 0.834631 4.76327e-06 Force max component initial, final = 0.690342 3.45412e-06 Final line search alpha, max atom move = 1 3.45412e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72122 | 0.72122 | 0.72122 | 0.0 | 81.86 Neigh | 0.050313 | 0.050313 | 0.050313 | 0.0 | 5.71 Comm | 0.030233 | 0.030233 | 0.030233 | 0.0 | 3.43 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.0011435 | 0.0011435 | 0.0011435 | 0.0 | 0.13 Other | | 0.07795 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555715 -326.68431 -326.68431 114.60635 -262.05371 164.88574 440.98701 -326.68431 0 555800 -326.68543 -326.68543 1.5237612 -4.2374157 3.1954555 5.6132437 -326.68543 0 555900 -326.68543 -326.68543 -0.73758887 -0.82959174 0.019266562 -1.4024414 -326.68543 0 556000 -326.68543 -326.68543 0.097262546 0.35096549 -0.41506568 0.35588782 -326.68543 0 556100 -326.68543 -326.68543 0.0058497779 0.0044911145 0.0059112678 0.0071469514 -326.68543 0 556200 -326.68543 -326.68543 0.00028751208 0.00030632386 0.00036278396 0.00019342841 -326.68543 0 556221 -326.68543 -326.68543 3.8907451e-05 0.000223441 -5.188276e-05 -5.4835887e-05 -326.68543 0 Loop time of 0.740396 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 = -326.684306335 -326.685433519 -326.685433519 Force two-norm initial, final = 0.687139 3.21026e-07 Force max component initial, final = 0.549955 2.78734e-07 Final line search alpha, max atom move = 1 2.78734e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60742 | 0.60742 | 0.60742 | 0.0 | 82.04 Neigh | 0.040691 | 0.040691 | 0.040691 | 0.0 | 5.50 Comm | 0.02517 | 0.02517 | 0.02517 | 0.0 | 3.40 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.14 Other | | 0.06595 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 58 Dangerous builds = 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 : 556221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556221 -326.64704 -326.64704 65.80848 -210.27295 101.79076 305.90763 -326.64704 0 556300 -326.64758 -326.64758 14.93594 6.0431873 20.046955 18.717678 -326.64758 0 556400 -326.64759 -326.64759 0.085301305 0.45318694 0.062938006 -0.26022103 -326.64759 0 556500 -326.64759 -326.64759 -1.7210211 -1.520818 -2.3114467 -1.3307984 -326.64759 0 556600 -326.64759 -326.64759 0.50411167 0.19593048 0.81015255 0.50625198 -326.64759 0 556700 -326.64759 -326.64759 0.021349795 0.073112616 0.18941661 -0.19847984 -326.64759 0 556777 -326.64759 -326.64759 0.0029986729 0.0036666428 0.0084137115 -0.0030843356 -326.64759 0 Loop time of 0.80089 on 1 procs for 556 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 = -326.647044207 -326.647589064 -326.647589064 Force two-norm initial, final = 0.489723 1.44831e-05 Force max component initial, final = 0.381553 1.04944e-05 Final line search alpha, max atom move = 1 1.04944e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66706 | 0.66706 | 0.66706 | 0.0 | 83.29 Neigh | 0.033365 | 0.033365 | 0.033365 | 0.0 | 4.17 Comm | 0.026801 | 0.026801 | 0.026801 | 0.0 | 3.35 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.13 Other | | 0.07246 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 48 Dangerous builds = 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 : 556777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556777 -326.62926 -326.62926 32.034418 -71.748055 39.467769 128.38354 -326.62926 0 556800 -326.62936 -326.62936 0.84930398 3.8984642 -2.1111384 0.76058606 -326.62936 0 556900 -326.62938 -326.62938 0.76753931 0.54100624 0.29311958 1.4684921 -326.62938 0 557000 -326.62938 -326.62938 0.067712488 -0.032244081 0.11712708 0.11825446 -326.62938 0 557100 -326.62938 -326.62938 -0.0012346611 -0.00098679316 -0.00087657676 -0.0018406132 -326.62938 0 557176 -326.62938 -326.62938 -1.1232872e-05 -4.0441948e-05 -3.4775117e-05 4.1518448e-05 -326.62938 0 Loop time of 0.56545 on 1 procs for 399 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.629263801 -326.629376507 -326.629376507 Force two-norm initial, final = 0.195619 2.02322e-07 Force max component initial, final = 0.160143 5.17884e-08 Final line search alpha, max atom move = 1 5.17884e-08 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47842 | 0.47842 | 0.47842 | 0.0 | 84.61 Neigh | 0.015415 | 0.015415 | 0.015415 | 0.0 | 2.73 Comm | 0.018614 | 0.018614 | 0.018614 | 0.0 | 3.29 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.14 Other | | 0.05209 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 22 Dangerous builds = 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 : 557176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557176 -326.63091 -326.63091 -1.2371539 16.154277 -4.2541831 -15.611556 -326.63091 0 557200 -326.63092 -326.63092 -2.3716729 -9.6115279 -3.0433022 5.5398114 -326.63092 0 557300 -326.63092 -326.63092 0.41528555 -0.10247371 0.70066173 0.64766863 -326.63092 0 557400 -326.63092 -326.63092 0.0094136112 0.015569167 -0.014251192 0.026922858 -326.63092 0 557438 -326.63092 -326.63092 0.011563315 0.027256543 0.00073679755 0.0066966029 -326.63092 0 Loop time of 0.361283 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 = -326.63091138 -326.630923852 -326.630923852 Force two-norm initial, final = 0.0326736 3.53613e-05 Force max component initial, final = 0.0201513 3.40002e-05 Final line search alpha, max atom move = 1 3.40002e-05 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3138 | 0.3138 | 0.3138 | 0.0 | 86.86 Neigh | 0.0014691 | 0.0014691 | 0.0014691 | 0.0 | 0.41 Comm | 0.011353 | 0.011353 | 0.011353 | 0.0 | 3.14 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.14 Other | | 0.03406 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 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 : 557438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557438 -326.65248 -326.65248 -35.150611 120.89424 -67.154094 -159.19198 -326.65248 0 557500 -326.65266 -326.65266 -0.66475599 -0.20855934 1.0475772 -2.8332858 -326.65266 0 557600 -326.65266 -326.65266 -0.14130624 1.1343517 0.2775711 -1.8358415 -326.65266 0 557700 -326.65266 -326.65266 -0.67097373 -1.4980599 -2.1665417 1.6516804 -326.65266 0 557800 -326.65266 -326.65266 0.050804883 0.11441276 0.092648885 -0.054646994 -326.65266 0 557900 -326.65266 -326.65266 -0.0023901723 -0.00011652667 -0.010502533 0.0034485429 -326.65266 0 558000 -326.65266 -326.65266 0.00089629887 0.0074898994 0.019636063 -0.024437066 -326.65266 0 558032 -326.65266 -326.65266 -0.0027753359 -0.0023440134 -0.010633832 0.0046518372 -326.65266 0 Loop time of 0.863637 on 1 procs for 594 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 = -326.652478381 -326.652660131 -326.652660131 Force two-norm initial, final = 0.269594 1.50325e-05 Force max component initial, final = 0.19858 1.32649e-05 Final line search alpha, max atom move = 1 1.32649e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71603 | 0.71603 | 0.71603 | 0.0 | 82.91 Neigh | 0.038984 | 0.038984 | 0.038984 | 0.0 | 4.51 Comm | 0.028736 | 0.028736 | 0.028736 | 0.0 | 3.33 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.13 Other | | 0.07857 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558032 -326.69478 -326.69478 -3.2459781 276.20904 -50.572984 -235.37399 -326.69478 0 558100 -326.69527 -326.69527 -6.2945365 -18.200858 11.772762 -12.455514 -326.69527 0 558200 -326.69528 -326.69528 -0.46860262 0.069134206 -1.5222944 0.047352384 -326.69528 0 558300 -326.69528 -326.69528 0.0050259862 -0.052087133 -0.0011796876 0.06834478 -326.69528 0 558400 -326.69528 -326.69528 -0.0013179829 -0.00085489636 -0.0011385633 -0.0019604892 -326.69528 0 558500 -326.69528 -326.69528 1.8748527e-07 -6.5711873e-07 -2.183602e-08 1.2414106e-06 -326.69528 0 558548 -326.69528 -326.69528 -2.0622141e-09 2.3544588e-09 1.7455019e-09 -1.0286603e-08 -326.69528 0 Loop time of 0.740655 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.694776323 -326.695277463 -326.695277463 Force two-norm initial, final = 0.467408 3.66184e-11 Force max component initial, final = 0.344535 1.28323e-11 Final line search alpha, max atom move = 1 1.28323e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61529 | 0.61529 | 0.61529 | 0.0 | 83.07 Neigh | 0.031983 | 0.031983 | 0.031983 | 0.0 | 4.32 Comm | 0.024854 | 0.024854 | 0.024854 | 0.0 | 3.36 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.14 Other | | 0.06737 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 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 : 558548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558548 -326.75493 -326.75493 -101.08784 252.30809 -138.85862 -416.71299 -326.75493 0 558600 -326.75603 -326.75603 -12.839894 -47.221699 0.79156296 7.9104542 -326.75603 0 558700 -326.75608 -326.75608 -1.9049633 -5.4095178 -2.9491713 2.6437992 -326.75608 0 558800 -326.75608 -326.75608 -0.1196417 -0.045832451 0.0037537331 -0.31684639 -326.75608 0 558858 -326.75608 -326.75608 -0.015290936 -0.047661918 0.0078819474 -0.0060928381 -326.75608 0 Loop time of 0.492778 on 1 procs for 310 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.754929085 -326.756084231 -326.756084231 Force two-norm initial, final = 0.648665 6.86785e-05 Force max component initial, final = 0.519769 5.94327e-05 Final line search alpha, max atom move = 1 5.94327e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37218 | 0.37218 | 0.37218 | 0.0 | 75.53 Neigh | 0.06101 | 0.06101 | 0.06101 | 0.0 | 12.38 Comm | 0.018385 | 0.018385 | 0.018385 | 0.0 | 3.73 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.12 Other | | 0.0405 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558858 -326.82751 -326.82751 -119.75348 318.13004 -175.64041 -501.75007 -326.82751 0 558900 -326.82915 -326.82915 2.6667151 1.4785325 14.286024 -7.764411 -326.82915 0 559000 -326.82923 -326.82923 1.9320801 1.2654375 1.9533424 2.5774604 -326.82923 0 559100 -326.82923 -326.82923 -0.36207067 -0.57441858 0.0019002632 -0.51369369 -326.82923 0 559200 -326.82923 -326.82923 -0.018596147 -0.031579402 -0.017680082 -0.0065289555 -326.82923 0 559288 -326.82923 -326.82923 -2.3799778e-05 -3.030335e-06 -6.4984918e-06 -6.1870507e-05 -326.82923 0 Loop time of 0.638598 on 1 procs for 430 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.827514177 -326.829229107 -326.829229107 Force two-norm initial, final = 0.792933 1.47992e-07 Force max component initial, final = 0.625761 7.7169e-08 Final line search alpha, max atom move = 1 7.7169e-08 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51945 | 0.51945 | 0.51945 | 0.0 | 81.34 Neigh | 0.040094 | 0.040094 | 0.040094 | 0.0 | 6.28 Comm | 0.021787 | 0.021787 | 0.021787 | 0.0 | 3.41 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.13 Other | | 0.0563 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 559288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559288 -326.90768 -326.90768 -164.05092 345.3299 -274.35816 -563.1245 -326.90768 0 559300 -326.9095 -326.9095 -66.164217 -82.825574 -79.02031 -36.646766 -326.9095 0 559400 -326.90988 -326.90988 3.7734352 -8.4771768 -8.7011289 28.498611 -326.90988 0 559500 -326.90991 -326.90991 -0.37909809 3.682444 -0.96294098 -3.8567973 -326.90991 0 559600 -326.90991 -326.90991 0.31499034 1.1421335 -0.41828117 0.22111865 -326.90991 0 559700 -326.90991 -326.90991 0.072374288 -0.019513871 0.068007699 0.16862904 -326.90991 0 559800 -326.90991 -326.90991 0.29288754 0.36918141 0.2547922 0.25468901 -326.90991 0 559900 -326.90991 -326.90991 0.073882952 0.10018531 0.054099162 0.067364385 -326.90991 0 560000 -326.90991 -326.90991 0.0024680903 0.078317981 0.021289574 -0.092203284 -326.90991 0 560055 -326.90991 -326.90991 -0.0023729985 0.038475963 -0.021421269 -0.02417369 -326.90991 0 Loop time of 1.15516 on 1 procs for 767 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 = -326.90768453 -326.909906967 -326.909906967 Force two-norm initial, final = 0.914502 6.76578e-05 Force max component initial, final = 0.702205 4.7958e-05 Final line search alpha, max atom move = 1 4.7958e-05 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91788 | 0.91788 | 0.91788 | 0.0 | 79.46 Neigh | 0.094148 | 0.094148 | 0.094148 | 0.0 | 8.15 Comm | 0.041128 | 0.041128 | 0.041128 | 0.0 | 3.56 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.0015209 | 0.0015209 | 0.0015209 | 0.0 | 0.13 Other | | 0.1002 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 136 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560055 -326.98976 -326.98976 -165.36682 378.05405 -307.71035 -566.44415 -326.98976 0 560100 -326.992 -326.992 -5.4853245 -20.538917 -8.9141341 12.997078 -326.992 0 560200 -326.99208 -326.99208 -0.42925759 -0.59205857 0.38945698 -1.0851712 -326.99208 0 560300 -326.99208 -326.99208 0.20175366 2.3098747 -0.04931799 -1.6552958 -326.99208 0 560400 -326.99208 -326.99208 0.17499907 -0.59754919 0.57418742 0.54835898 -326.99208 0 560500 -326.99208 -326.99208 0.0025213827 0.0080317342 0.073763185 -0.074230771 -326.99208 0 560509 -326.99208 -326.99208 -0.00045911017 -0.0011694741 -0.0094464729 0.0092386165 -326.99208 0 Loop time of 0.679102 on 1 procs for 454 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 = -326.989764758 -326.99208259 -326.99208259 Force two-norm initial, final = 0.953981 2.01825e-05 Force max component initial, final = 0.706214 1.17777e-05 Final line search alpha, max atom move = 1 1.17777e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54309 | 0.54309 | 0.54309 | 0.0 | 79.97 Neigh | 0.052414 | 0.052414 | 0.052414 | 0.0 | 7.72 Comm | 0.023753 | 0.023753 | 0.023753 | 0.0 | 3.50 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.13 Other | | 0.05884 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 560509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560509 -327.06432 -327.06432 -151.25093 358.73256 -263.30576 -549.1796 -327.06432 0 560600 -327.06634 -327.06634 -1.8138444 0.4811529 -1.7198228 -4.2028632 -327.06634 0 560700 -327.06636 -327.06636 -1.0274562 -3.1352913 0.72731159 -0.67438885 -327.06636 0 560800 -327.06636 -327.06636 -0.11306774 -0.18511102 0.42215644 -0.57624863 -327.06636 0 560900 -327.06636 -327.06636 -0.086255065 -0.025305229 -0.12687175 -0.10658821 -327.06636 0 561000 -327.06636 -327.06636 0.00033897914 -0.0016282503 0.00071901871 0.001926169 -327.06636 0 561013 -327.06636 -327.06636 -0.0021544855 -0.00237348 -0.0021547979 -0.0019351786 -327.06636 0 Loop time of 0.759993 on 1 procs for 504 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.064319545 -327.066363334 -327.066363334 Force two-norm initial, final = 0.900776 6.2745e-06 Force max component initial, final = 0.684563 2.95726e-06 Final line search alpha, max atom move = 1 2.95726e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60268 | 0.60268 | 0.60268 | 0.0 | 79.30 Neigh | 0.063452 | 0.063452 | 0.063452 | 0.0 | 8.35 Comm | 0.027054 | 0.027054 | 0.027054 | 0.0 | 3.56 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.13 Other | | 0.06569 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561013 -327.12287 -327.12287 -91.088308 389.49452 -271.75794 -391.0015 -327.12287 0 561100 -327.12408 -327.12408 10.762201 -7.5087389 22.180274 17.615069 -327.12408 0 561200 -327.12411 -327.12411 -2.098582 -4.1929213 -2.2931769 0.19035231 -327.12411 0 561300 -327.12411 -327.12411 -0.5811024 -3.8624372 -1.2941109 3.4132409 -327.12411 0 561400 -327.12412 -327.12412 0.91333922 0.79955651 1.6184827 0.32197847 -327.12412 0 561500 -327.12412 -327.12412 -0.061646847 -0.21593383 0.39530934 -0.36431605 -327.12412 0 561600 -327.12412 -327.12412 -0.0356945 -0.053769985 -0.061729299 0.008415786 -327.12412 0 561700 -327.12412 -327.12412 -0.010849568 -0.011513915 -0.0041912313 -0.016843558 -327.12412 0 561800 -327.12412 -327.12412 -1.5928457e-05 -5.7646616e-06 -6.259457e-06 -3.5761251e-05 -327.12412 0 561900 -327.12412 -327.12412 5.7541909e-09 2.7521139e-08 -9.1446194e-08 8.1187628e-08 -327.12412 0 561948 -327.12412 -327.12412 -1.6840542e-08 -1.8179319e-08 -3.5476725e-08 3.1344194e-09 -327.12412 0 Loop time of 1.37377 on 1 procs for 935 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.122868959 -327.124117161 -327.124117161 Force two-norm initial, final = 0.780178 5.07309e-11 Force max component initial, final = 0.487311 4.42202e-11 Final line search alpha, max atom move = 1 4.42202e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.118 | 1.118 | 1.118 | 0.0 | 81.38 Neigh | 0.085421 | 0.085421 | 0.085421 | 0.0 | 6.22 Comm | 0.047334 | 0.047334 | 0.047334 | 0.0 | 3.45 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.02 Modify | 0.0017951 | 0.0017951 | 0.0017951 | 0.0 | 0.13 Other | | 0.121 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 124 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561948 -327.15511 -327.15511 -32.633084 343.13629 -267.06446 -173.97108 -327.15511 0 562000 -327.15547 -327.15547 -4.7700389 -10.602011 0.068827117 -3.776933 -327.15547 0 562100 -327.15548 -327.15548 -1.1302385 2.0043571 -0.693191 -4.7018815 -327.15548 0 562200 -327.15548 -327.15548 1.5358722 1.4301632 0.74695306 2.4305003 -327.15548 0 562300 -327.15548 -327.15548 -0.56156691 -0.86176473 -0.012873172 -0.81006284 -327.15548 0 562400 -327.15548 -327.15548 -0.0072178002 -0.019353411 0.015990494 -0.018290484 -327.15548 0 562500 -327.15548 -327.15548 -0.00034752465 -0.00064090372 -0.0018634372 0.001461767 -327.15548 0 562600 -327.15548 -327.15548 1.9312072e-05 6.0557183e-05 0.0001672387 -0.00016985967 -327.15548 0 562700 -327.15548 -327.15548 3.2631041e-07 1.0088119e-06 1.5612957e-07 -1.8601025e-07 -327.15548 0 562755 -327.15548 -327.15548 -1.2216432e-08 -2.0837546e-08 -9.0381612e-09 -6.7735899e-09 -327.15548 0 Loop time of 1.15313 on 1 procs for 807 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.155114183 -327.1554822 -327.1554822 Force two-norm initial, final = 0.588677 4.39679e-11 Force max component initial, final = 0.427613 2.59597e-11 Final line search alpha, max atom move = 1 2.59597e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96795 | 0.96795 | 0.96795 | 0.0 | 83.94 Neigh | 0.041176 | 0.041176 | 0.041176 | 0.0 | 3.57 Comm | 0.038102 | 0.038102 | 0.038102 | 0.0 | 3.30 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.02 Modify | 0.0015912 | 0.0015912 | 0.0015912 | 0.0 | 0.14 Other | | 0.104 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 562755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562755 -327.15205 -327.15205 -10.918726 202.3994 -248.9522 13.796622 -327.15205 0 562800 -327.15214 -327.15214 1.2016257 0.19861394 1.5424179 1.8638451 -327.15214 0 562900 -327.15214 -327.15214 1.2732616 -0.51151053 3.1342092 1.1970861 -327.15214 0 563000 -327.15214 -327.15214 0.63300763 0.1171393 0.96654614 0.81533744 -327.15214 0 563100 -327.15214 -327.15214 0.4914253 0.67218467 0.097792747 0.70429848 -327.15214 0 563200 -327.15214 -327.15214 0.013931518 0.076460708 -0.042022604 0.0073564494 -327.15214 0 563300 -327.15214 -327.15214 -0.063556625 0.032435023 -0.16634091 -0.056763985 -327.15214 0 563378 -327.15214 -327.15214 -0.027927186 0.0088983937 -0.099725672 0.0070457199 -327.15214 0 Loop time of 0.867814 on 1 procs for 623 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 = -327.152046144 -327.152139569 -327.152139569 Force two-norm initial, final = 0.401295 0.000126689 Force max component initial, final = 0.310231 0.000124294 Final line search alpha, max atom move = 1 0.000124294 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74301 | 0.74301 | 0.74301 | 0.0 | 85.62 Neigh | 0.015021 | 0.015021 | 0.015021 | 0.0 | 1.73 Comm | 0.028006 | 0.028006 | 0.028006 | 0.0 | 3.23 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.0012445 | 0.0012445 | 0.0012445 | 0.0 | 0.14 Other | | 0.08035 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 22 Dangerous builds = 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 : 563378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563378 -327.10772 -327.10772 72.989292 144.96085 -218.60759 292.61462 -327.10772 0 563400 -327.10831 -327.10831 -8.1940548 -4.8532573 -1.156031 -18.572876 -327.10831 0 563500 -327.10837 -327.10837 -0.90810818 -0.54959931 -0.63619509 -1.5385301 -327.10837 0 563600 -327.10837 -327.10837 0.49174777 1.2077352 0.076679333 0.19082876 -327.10837 0 563700 -327.10837 -327.10837 0.015680933 0.43452022 -0.25737958 -0.13009784 -327.10837 0 563800 -327.10837 -327.10837 0.075375594 0.99536662 -0.47501034 -0.2942295 -327.10837 0 563900 -327.10837 -327.10837 -0.0021908267 -3.3078101e-05 -0.0041312763 -0.0024081258 -327.10837 0 563928 -327.10837 -327.10837 -0.0029737816 0.0021521527 -0.0067149263 -0.004358571 -327.10837 0 Loop time of 0.783529 on 1 procs for 550 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 = -327.107720213 -327.108373772 -327.108373772 Force two-norm initial, final = 0.502203 1.07826e-05 Force max component initial, final = 0.364637 8.36955e-06 Final line search alpha, max atom move = 1 8.36955e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65605 | 0.65605 | 0.65605 | 0.0 | 83.73 Neigh | 0.028775 | 0.028775 | 0.028775 | 0.0 | 3.67 Comm | 0.026401 | 0.026401 | 0.026401 | 0.0 | 3.37 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.13 Other | | 0.07109 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 563928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563928 -327.02383 -327.02383 189.15439 125.98135 -143.90241 585.38422 -327.02383 0 564000 -327.02613 -327.02613 -7.6588961 -23.855036 -10.982809 11.861156 -327.02613 0 564100 -327.02616 -327.02616 0.51996134 -0.0051239721 0.94111103 0.62389696 -327.02616 0 564200 -327.02616 -327.02616 -0.086348748 0.1404332 -0.024039001 -0.37544045 -327.02616 0 564300 -327.02616 -327.02616 0.016982975 0.018219208 0.017461744 0.015267973 -327.02616 0 564400 -327.02616 -327.02616 8.4403311e-05 0.00064161078 -0.00090048885 0.000512088 -327.02616 0 564471 -327.02616 -327.02616 -2.0198247e-06 -7.3971968e-07 -2.9581099e-06 -2.3616446e-06 -327.02616 0 Loop time of 0.788072 on 1 procs for 543 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 = -327.02383414 -327.026156584 -327.026156584 Force two-norm initial, final = 0.797067 5.24039e-09 Force max component initial, final = 0.729521 3.68753e-09 Final line search alpha, max atom move = 1 3.68753e-09 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64608 | 0.64608 | 0.64608 | 0.0 | 81.98 Neigh | 0.043897 | 0.043897 | 0.043897 | 0.0 | 5.57 Comm | 0.026778 | 0.026778 | 0.026778 | 0.0 | 3.40 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.13 Other | | 0.07012 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564471 -326.90813 -326.90813 176.01485 -112.00199 -125.53057 765.57712 -326.90813 0 564500 -326.91189 -326.91189 -5.8908076 7.4913286 -17.003402 -8.1603495 -326.91189 0 564600 -326.91215 -326.91215 2.3925767 4.3026264 3.0210707 -0.14596701 -326.91215 0 564700 -326.91215 -326.91215 -1.8090942 -2.7512978 1.9593444 -4.6353293 -326.91215 0 564800 -326.91215 -326.91215 -0.50644308 0.32120538 -0.115659 -1.7248756 -326.91215 0 564900 -326.91215 -326.91215 0.055603759 0.095400439 0.0379854 0.033425439 -326.91215 0 565000 -326.91215 -326.91215 -0.0025852956 -0.011471114 -0.0052187502 0.0089339776 -326.91215 0 565100 -326.91215 -326.91215 -0.0053028904 0.030693375 0.0018096716 -0.048411718 -326.91215 0 565193 -326.91215 -326.91215 0.0003208186 0.00042762996 0.00035233887 0.00018248696 -326.91215 0 Loop time of 1.03478 on 1 procs for 722 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.908126314 -326.912152236 -326.912152236 Force two-norm initial, final = 1.01927 1.13574e-06 Force max component initial, final = 0.954268 5.33198e-07 Final line search alpha, max atom move = 1 5.33198e-07 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85901 | 0.85901 | 0.85901 | 0.0 | 83.01 Neigh | 0.046595 | 0.046595 | 0.046595 | 0.0 | 4.50 Comm | 0.034584 | 0.034584 | 0.034584 | 0.0 | 3.34 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0013738 | 0.0013738 | 0.0013738 | 0.0 | 0.13 Other | | 0.09304 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565193 -326.77035 -326.77035 232.28799 -197.98183 -95.51806 990.36385 -326.77035 0 565200 -326.77493 -326.77493 -200.92275 -493.17838 362.59246 -472.18234 -326.77493 0 565300 -326.77675 -326.77675 18.629011 8.0809973 20.187421 27.618614 -326.77675 0 565400 -326.77682 -326.77682 -2.4539499 -0.71392153 -5.5803477 -1.0675806 -326.77682 0 565500 -326.77682 -326.77682 -0.74539861 -1.5815545 -0.57011461 -0.084526757 -326.77682 0 565600 -326.77682 -326.77682 0.18359308 0.077369358 1.2297798 -0.75636988 -326.77682 0 565700 -326.77682 -326.77682 0.10551448 0.042419201 0.14107635 0.1330479 -326.77682 0 565800 -326.77682 -326.77682 0.019916483 0.031347959 -0.068927319 0.097328808 -326.77682 0 565900 -326.77682 -326.77682 -0.0070155115 -0.21386655 0.19023906 0.0025809607 -326.77682 0 566000 -326.77682 -326.77682 -0.0081993299 -0.011376032 -0.0071521393 -0.0060698184 -326.77682 0 566013 -326.77682 -326.77682 0.0089315704 0.0053790761 0.014122804 0.0072928312 -326.77682 0 Loop time of 1.22099 on 1 procs for 820 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.770353398 -326.776818158 -326.776818158 Force two-norm initial, final = 1.31413 2.0968e-05 Force max component initial, final = 1.23469 1.76123e-05 Final line search alpha, max atom move = 1 1.76123e-05 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97612 | 0.97612 | 0.97612 | 0.0 | 79.95 Neigh | 0.094169 | 0.094169 | 0.094169 | 0.0 | 7.71 Comm | 0.042899 | 0.042899 | 0.042899 | 0.0 | 3.51 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.0015478 | 0.0015478 | 0.0015478 | 0.0 | 0.13 Other | | 0.106 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 136 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566013 -326.6239 -326.6239 234.52864 -325.0355 -59.882102 1088.5035 -326.6239 0 566100 -326.63112 -326.63112 10.216011 31.090264 5.9312251 -6.3734564 -326.63112 0 566200 -326.63117 -326.63117 0.20689496 2.1374035 0.12441361 -1.6411323 -326.63117 0 566300 -326.63117 -326.63117 0.16619555 0.36994314 0.44934096 -0.32069744 -326.63117 0 566400 -326.63117 -326.63117 0.0039406977 0.022112516 -0.0013014714 -0.0089889515 -326.63117 0 566500 -326.63117 -326.63117 -0.00060834299 0.0038145364 -0.0028083304 -0.002831235 -326.63117 0 566565 -326.63117 -326.63117 0.001683754 0.0085743323 -0.0005759357 -0.0029471345 -326.63117 0 Loop time of 0.812925 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.623896228 -326.631171913 -326.631171913 Force two-norm initial, final = 1.47099 1.13834e-05 Force max component initial, final = 1.35746 1.06986e-05 Final line search alpha, max atom move = 1 1.06986e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65799 | 0.65799 | 0.65799 | 0.0 | 80.94 Neigh | 0.053981 | 0.053981 | 0.053981 | 0.0 | 6.64 Comm | 0.028161 | 0.028161 | 0.028161 | 0.0 | 3.46 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.13 Other | | 0.07159 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566565 -326.47459 -326.47459 260.42715 -309.71259 -45.704226 1136.6983 -326.47459 0 566600 -326.48181 -326.48181 -40.250976 -37.92767 37.147778 -119.97303 -326.48181 0 566700 -326.48227 -326.48227 -6.9609694 -16.328727 -8.2120452 3.6578641 -326.48227 0 566800 -326.48228 -326.48228 0.64787697 -0.91246216 1.6286515 1.2274416 -326.48228 0 566900 -326.48228 -326.48228 -1.0320687 -1.6256965 -2.3767601 0.90625049 -326.48228 0 567000 -326.48228 -326.48228 0.011097264 0.013927627 -0.072934229 0.092298394 -326.48228 0 567100 -326.48228 -326.48228 5.7342978e-05 9.6532244e-05 -4.266661e-05 0.0001181633 -326.48228 0 567125 -326.48228 -326.48228 -4.7789022e-05 -5.1364565e-05 -6.4155145e-05 -2.7847355e-05 -326.48228 0 Loop time of 0.841605 on 1 procs for 560 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.474585165 -326.482279085 -326.482279085 Force two-norm initial, final = 1.52468 1.68428e-07 Force max component initial, final = 1.41795 8.00485e-08 Final line search alpha, max atom move = 1 8.00485e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66916 | 0.66916 | 0.66916 | 0.0 | 79.51 Neigh | 0.068392 | 0.068392 | 0.068392 | 0.0 | 8.13 Comm | 0.029818 | 0.029818 | 0.029818 | 0.0 | 3.54 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.13 Other | | 0.07294 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567125 -326.4365 -326.4365 78.021025 5.2389856 -104.35458 333.17867 -326.4365 0 567200 -326.43716 -326.43716 2.2207258 3.3712935 3.833795 -0.54291113 -326.43716 0 567300 -326.43717 -326.43717 -0.30259344 -0.49728857 -0.57236139 0.16186962 -326.43717 0 567400 -326.43717 -326.43717 0.00080575353 0.10132554 -0.040981622 -0.05792666 -326.43717 0 567500 -326.43717 -326.43717 0.018057394 -0.33108276 0.22290291 0.16235203 -326.43717 0 567577 -326.43717 -326.43717 -0.00095659469 0.0040056943 -0.0025977803 -0.004277698 -326.43717 0 Loop time of 0.654922 on 1 procs for 452 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.43650254 -326.437167011 -326.437167011 Force two-norm initial, final = 0.45073 8.67993e-06 Force max component initial, final = 0.415743 5.33752e-06 Final line search alpha, max atom move = 1 5.33752e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54278 | 0.54278 | 0.54278 | 0.0 | 82.88 Neigh | 0.030481 | 0.030481 | 0.030481 | 0.0 | 4.65 Comm | 0.021778 | 0.021778 | 0.021778 | 0.0 | 3.33 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.13 Other | | 0.05888 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567577 -326.28059 -326.28059 231.09232 -322.59539 -88.762514 1104.6349 -326.28059 0 567600 -326.28746 -326.28746 -200.72339 -169.73428 -307.26057 -125.17533 -326.28746 0 567700 -326.28824 -326.28824 -3.669904 -1.9139791 -4.6788717 -4.4168613 -326.28824 0 567800 -326.28825 -326.28825 1.1591732 1.2656028 0.86201097 1.3499057 -326.28825 0 567900 -326.28826 -326.28826 1.6595382 1.262324 3.3254335 0.39085714 -326.28826 0 568000 -326.28826 -326.28826 0.29039956 -0.12664785 -0.48020292 1.4780495 -326.28826 0 568100 -326.28826 -326.28826 0.12413058 0.071752876 0.085030871 0.21560799 -326.28826 0 568200 -326.28826 -326.28826 0.005276553 -0.0031774031 -0.0047381938 0.023745256 -326.28826 0 568239 -326.28826 -326.28826 0.020643101 0.039643098 0.012829406 0.0094567998 -326.28826 0 Loop time of 0.98454 on 1 procs for 662 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.280593112 -326.288255568 -326.288255568 Force two-norm initial, final = 1.4943 8.30071e-05 Force max component initial, final = 1.37851 4.94981e-05 Final line search alpha, max atom move = 1 4.94981e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79484 | 0.79484 | 0.79484 | 0.0 | 80.73 Neigh | 0.067447 | 0.067447 | 0.067447 | 0.0 | 6.85 Comm | 0.034368 | 0.034368 | 0.034368 | 0.0 | 3.49 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0012848 | 0.0012848 | 0.0012848 | 0.0 | 0.13 Other | | 0.08639 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568239 -326.145 -326.145 194.7476 -346.34728 -82.458689 1013.0488 -326.145 0 568300 -326.15114 -326.15114 -101.20778 -230.52294 -135.45536 62.354952 -326.15114 0 568400 -326.15137 -326.15137 -0.037099599 0.2010671 -1.6503638 1.3379979 -326.15137 0 568500 -326.15137 -326.15137 0.0011701811 0.38014484 -0.24742252 -0.12921178 -326.15137 0 568600 -326.15137 -326.15137 0.01274672 0.11775518 -0.0089455279 -0.070569494 -326.15137 0 568700 -326.15137 -326.15137 0.053355976 -0.080292498 0.089465782 0.15089464 -326.15137 0 568800 -326.15137 -326.15137 0.032798659 0.034870321 -0.18432862 0.24785427 -326.15137 0 568900 -326.15137 -326.15137 0.066779062 -0.14380396 0.17087781 0.17326333 -326.15137 0 569000 -326.15137 -326.15137 0.039799284 0.13982101 -0.053880371 0.033457215 -326.15137 0 569046 -326.15137 -326.15137 0.00093374861 0.0077624237 -0.0031968038 -0.001764374 -326.15137 0 Loop time of 1.18934 on 1 procs for 807 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 = -326.145001184 -326.151371185 -326.151371185 Force two-norm initial, final = 1.38853 1.07946e-05 Force max component initial, final = 1.26462 9.69489e-06 Final line search alpha, max atom move = 1 9.69489e-06 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96747 | 0.96747 | 0.96747 | 0.0 | 81.35 Neigh | 0.075272 | 0.075272 | 0.075272 | 0.0 | 6.33 Comm | 0.04045 | 0.04045 | 0.04045 | 0.0 | 3.40 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.0015886 | 0.0015886 | 0.0015886 | 0.0 | 0.13 Other | | 0.1043 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569046 -326.02685 -326.02685 164.66953 -323.01628 -72.214106 889.23896 -326.02685 0 569100 -326.03157 -326.03157 -4.955153 18.609497 -7.415738 -26.059218 -326.03157 0 569200 -326.03173 -326.03173 -0.32993706 1.2810312 -1.5795478 -0.69129461 -326.03173 0 569300 -326.03173 -326.03173 1.2827506 2.1667503 -1.311998 2.9934994 -326.03173 0 569400 -326.03173 -326.03173 -0.18883914 -0.25276813 -0.072640016 -0.24110928 -326.03173 0 569500 -326.03173 -326.03173 -0.075484216 -0.032879771 -0.16706439 -0.026508489 -326.03173 0 569600 -326.03173 -326.03173 -0.0011304983 -0.0010231192 -0.0014887021 -0.00087967355 -326.03173 0 569700 -326.03173 -326.03173 -8.4456296e-08 1.8263765e-06 -2.3857262e-06 3.0598088e-07 -326.03173 0 569800 -326.03173 -326.03173 -7.990241e-08 -9.6055938e-08 -7.5699283e-08 -6.7952009e-08 -326.03173 0 569900 -326.03173 -326.03173 -2.3920309e-08 -1.8289947e-08 -8.32793e-09 -4.514305e-08 -326.03173 0 569956 -326.03173 -326.03173 -2.149632e-09 -5.0171412e-09 -1.2597752e-09 -1.7197971e-10 -326.03173 0 Loop time of 1.31104 on 1 procs for 910 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.02685345 -326.031729652 -326.031729652 Force two-norm initial, final = 1.22631 9.32615e-12 Force max component initial, final = 1.11039 6.26764e-12 Final line search alpha, max atom move = 1 6.26764e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0915 | 1.0915 | 1.0915 | 0.0 | 83.25 Neigh | 0.055966 | 0.055966 | 0.055966 | 0.0 | 4.27 Comm | 0.043688 | 0.043688 | 0.043688 | 0.0 | 3.33 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.02 Modify | 0.0017343 | 0.0017343 | 0.0017343 | 0.0 | 0.13 Other | | 0.1179 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569956 -325.92824 -325.92824 147.00295 -250.85104 -53.819543 745.67945 -325.92824 0 570000 -325.93148 -325.93148 20.940937 23.679751 13.49561 25.647449 -325.93148 0 570100 -325.93166 -325.93166 2.4323045 4.0561874 0.16189018 3.078836 -325.93166 0 570200 -325.93166 -325.93166 -0.65777075 -0.47642541 -2.1078718 0.610985 -325.93166 0 570300 -325.93166 -325.93166 -1.6239328 -0.17841956 -2.8533853 -1.8399935 -325.93166 0 570400 -325.93166 -325.93166 0.14920507 0.30085182 -0.013068894 0.15983227 -325.93166 0 570500 -325.93166 -325.93166 -0.002247238 -0.020954536 -0.010791877 0.025004699 -325.93166 0 570600 -325.93166 -325.93166 -3.2062419e-05 0.00069399826 -0.0014049879 0.00061480242 -325.93166 0 570700 -325.93166 -325.93166 -0.00052778389 -0.00062238364 -0.00043963041 -0.00052133761 -325.93166 0 570800 -325.93166 -325.93166 1.3830162e-09 -7.8328552e-09 1.2752412e-08 -7.7050867e-10 -325.93166 0 570835 -325.93166 -325.93166 -9.4345001e-09 -2.406382e-08 -1.3548079e-08 9.3083983e-09 -325.93166 0 Loop time of 1.2612 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.928235829 -325.931658114 -325.931658114 Force two-norm initial, final = 1.02006 4.81405e-11 Force max component initial, final = 0.931377 3.00675e-11 Final line search alpha, max atom move = 1 3.00675e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0528 | 1.0528 | 1.0528 | 0.0 | 83.47 Neigh | 0.051773 | 0.051773 | 0.051773 | 0.0 | 4.11 Comm | 0.04167 | 0.04167 | 0.04167 | 0.0 | 3.30 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.02 Modify | 0.001677 | 0.001677 | 0.001677 | 0.0 | 0.13 Other | | 0.113 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 74 Dangerous builds = 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 : 570835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570835 -325.85072 -325.85072 75.143241 -226.8711 -71.633262 523.93409 -325.85072 0 570900 -325.85264 -325.85264 4.0284746 3.8439648 4.0528259 4.1886333 -325.85264 0 571000 -325.8527 -325.8527 -0.46405901 -0.6606319 -0.41894494 -0.3126002 -325.8527 0 571100 -325.8527 -325.8527 -0.11434299 -0.34462049 0.13323436 -0.13164284 -325.8527 0 571200 -325.8527 -325.8527 -0.0069522461 0.025013927 0.0032343517 -0.049105017 -325.8527 0 571300 -325.8527 -325.8527 -0.0028219783 -0.0027844547 -0.0025173206 -0.0031641596 -325.8527 0 571400 -325.8527 -325.8527 -2.1535217e-06 -1.1043342e-05 -4.6385634e-06 9.2213407e-06 -325.8527 0 571500 -325.8527 -325.8527 9.1585019e-07 9.6345888e-07 3.0989544e-07 1.4741963e-06 -325.8527 0 571600 -325.8527 -325.8527 -8.2021782e-08 -4.5203541e-08 3.9506703e-08 -2.4036851e-07 -325.8527 0 571650 -325.8527 -325.8527 1.0633866e-09 4.3181653e-09 9.3692159e-09 -1.0497221e-08 -325.8527 0 Loop time of 1.17537 on 1 procs for 815 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.850724992 -325.852699739 -325.852699739 Force two-norm initial, final = 0.747005 2.0003e-11 Force max component initial, final = 0.654568 1.31139e-11 Final line search alpha, max atom move = 1 1.31139e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97781 | 0.97781 | 0.97781 | 0.0 | 83.19 Neigh | 0.05149 | 0.05149 | 0.05149 | 0.0 | 4.38 Comm | 0.038927 | 0.038927 | 0.038927 | 0.0 | 3.31 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.0015669 | 0.0015669 | 0.0015669 | 0.0 | 0.13 Other | | 0.1053 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571650 -325.79597 -325.79597 -0.81648278 -172.2792 -117.23068 287.06043 -325.79597 0 571700 -325.79684 -325.79684 6.4264788 6.4168563 8.6937661 4.1688139 -325.79684 0 571800 -325.79686 -325.79686 3.3257822 16.028462 -0.79359774 -5.2575182 -325.79686 0 571900 -325.79686 -325.79686 -0.34332983 -1.3346008 1.0619199 -0.75730853 -325.79686 0 572000 -325.79686 -325.79686 -1.3414556 -2.0344699 -0.86604084 -1.1238561 -325.79686 0 572100 -325.79686 -325.79686 -0.40739934 -0.41323027 -0.51564171 -0.29332603 -325.79686 0 572200 -325.79686 -325.79686 0.12304206 0.34662857 0.024983375 -0.0024857508 -325.79686 0 572300 -325.79686 -325.79686 0.054187645 -0.07346432 0.42254862 -0.18652136 -325.79686 0 572400 -325.79686 -325.79686 -0.039733759 0.0091014259 -0.009433886 -0.11886882 -325.79686 0 572500 -325.79686 -325.79686 0.0031248481 0.027350914 -0.03622198 0.01824561 -325.79686 0 572503 -325.79686 -325.79686 0.012420368 0.0044930776 0.0095256787 0.023242348 -325.79686 0 Loop time of 1.22538 on 1 procs for 853 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 = -325.795974013 -325.796864039 -325.796864039 Force two-norm initial, final = 0.46392 3.31966e-05 Force max component initial, final = 0.358704 2.90411e-05 Final line search alpha, max atom move = 1 2.90411e-05 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0267 | 1.0267 | 1.0267 | 0.0 | 83.78 Neigh | 0.044729 | 0.044729 | 0.044729 | 0.0 | 3.65 Comm | 0.04083 | 0.04083 | 0.04083 | 0.0 | 3.33 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.02 Modify | 0.0017536 | 0.0017536 | 0.0017536 | 0.0 | 0.14 Other | | 0.1111 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 64 Dangerous builds = 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 : 572503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572503 -325.76458 -325.76458 -10.267498 -109.59409 -71.496778 150.28838 -325.76458 0 572600 -325.76481 -325.76481 -0.61720923 2.6492923 -3.6290641 -0.87185589 -325.76481 0 572700 -325.76481 -325.76481 0.19974378 2.3303737 -0.57278028 -1.158362 -325.76481 0 572800 -325.76481 -325.76481 0.3492893 -1.3868541 1.196031 1.238691 -325.76481 0 572900 -325.76482 -325.76482 0.07270985 0.21390802 -0.19626589 0.20048742 -325.76482 0 573000 -325.76482 -325.76482 -0.0014202138 -0.0030575712 0.0021814719 -0.0033845421 -325.76482 0 573100 -325.76482 -325.76482 0.00073803659 0.00063135013 0.00088383939 0.00069892026 -325.76482 0 573200 -325.76482 -325.76482 -5.5033134e-05 -5.4865715e-05 -9.0199348e-05 -2.003434e-05 -325.76482 0 573300 -325.76482 -325.76482 -2.0915059e-09 -1.6649084e-08 2.2007204e-08 -1.1632637e-08 -325.76482 0 573356 -325.76482 -325.76482 -1.2367298e-08 -1.4033035e-08 -1.336451e-09 -2.1732407e-08 -325.76482 0 Loop time of 1.1883 on 1 procs for 853 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 = -325.76458071 -325.764815285 -325.764815285 Force two-norm initial, final = 0.260826 3.37434e-11 Force max component initial, final = 0.187809 2.71567e-11 Final line search alpha, max atom move = 1 2.71567e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0254 | 1.0254 | 1.0254 | 0.0 | 86.29 Neigh | 0.012664 | 0.012664 | 0.012664 | 0.0 | 1.07 Comm | 0.037621 | 0.037621 | 0.037621 | 0.0 | 3.17 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.02 Modify | 0.0016544 | 0.0016544 | 0.0016544 | 0.0 | 0.14 Other | | 0.1107 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 18 Dangerous builds = 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 : 573356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573356 -325.75661 -325.75661 14.569653 -18.806652 -3.220323 65.735935 -325.75661 0 573400 -325.75664 -325.75664 0.53913333 0.23342392 0.12322818 1.2607479 -325.75664 0 573500 -325.75665 -325.75665 -0.35480642 0.45369082 -1.1831592 -0.33495092 -325.75665 0 573600 -325.75665 -325.75665 -0.11082536 -0.24714098 0.15508575 -0.24042084 -325.75665 0 573700 -325.75665 -325.75665 0.5713569 0.13186024 0.68839094 0.89381952 -325.75665 0 573794 -325.75665 -325.75665 0.012855408 0.019666652 0.019972038 -0.0010724657 -325.75665 0 Loop time of 0.616302 on 1 procs for 438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.75660659 -325.756646133 -325.756646133 Force two-norm initial, final = 0.090115 4.706e-05 Force max component initial, final = 0.0821482 2.49589e-05 Final line search alpha, max atom move = 1 2.49589e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52662 | 0.52662 | 0.52662 | 0.0 | 85.45 Neigh | 0.012526 | 0.012526 | 0.012526 | 0.0 | 2.03 Comm | 0.019703 | 0.019703 | 0.019703 | 0.0 | 3.20 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.14 Other | | 0.05651 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 573794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573794 -325.77194 -325.77194 -27.100431 43.620105 -2.7893671 -122.13203 -325.77194 0 573800 -325.77201 -325.77201 -12.34081 -12.010429 -34.966111 9.9541097 -325.77201 0 573900 -325.77204 -325.77204 -2.3511808 -2.5174154 1.5307557 -6.0668826 -325.77204 0 574000 -325.77204 -325.77204 -1.0286908 -0.27636071 -2.8727637 0.06305196 -325.77204 0 574100 -325.77204 -325.77204 0.41996371 -0.53381743 0.9306343 0.86307426 -325.77204 0 574200 -325.77204 -325.77204 0.021590175 0.02576695 0.040973333 -0.0019697586 -325.77204 0 574300 -325.77204 -325.77204 0.0012279562 0.00041709707 -0.00021819615 0.0034849676 -325.77204 0 574400 -325.77204 -325.77204 2.9362563e-06 -0.00056092922 -0.00059884018 0.0011685782 -325.77204 0 574500 -325.77204 -325.77204 5.5403874e-08 3.4061785e-07 1.9067005e-07 -3.6507628e-07 -325.77204 0 574533 -325.77204 -325.77204 4.4739804e-08 5.2164783e-06 -4.9528893e-06 -1.2936958e-07 -325.77204 0 Loop time of 1.04789 on 1 procs for 739 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.77194285 -325.77204183 -325.77204183 Force two-norm initial, final = 0.168062 1.55328e-08 Force max component initial, final = 0.152628 6.51862e-09 Final line search alpha, max atom move = 1 6.51862e-09 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88847 | 0.88847 | 0.88847 | 0.0 | 84.79 Neigh | 0.02644 | 0.02644 | 0.02644 | 0.0 | 2.52 Comm | 0.03568 | 0.03568 | 0.03568 | 0.0 | 3.40 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.001436 | 0.001436 | 0.001436 | 0.0 | 0.14 Other | | 0.09564 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574533 -325.81029 -325.81029 -67.769466 103.9132 -2.028902 -305.19269 -325.81029 0 574600 -325.81082 -325.81082 -3.1847705 -5.6637957 -8.555177 4.6646613 -325.81082 0 574700 -325.81084 -325.81084 -0.089053438 -0.07721743 -0.10206288 -0.08788 -325.81084 0 574800 -325.81084 -325.81084 -0.035830925 -0.1028722 0.016551065 -0.021171642 -325.81084 0 574900 -325.81084 -325.81084 -0.008006474 0.12637853 0.15551837 -0.30591633 -325.81084 0 575000 -325.81084 -325.81084 0.00063629164 0.0046304542 0.00026981903 -0.0029913983 -325.81084 0 575100 -325.81084 -325.81084 3.7251697e-06 -1.0762296e-05 1.0821054e-05 1.1116751e-05 -325.81084 0 575200 -325.81084 -325.81084 4.1843485e-07 5.2431356e-06 3.6773258e-07 -4.3555636e-06 -325.81084 0 575268 -325.81084 -325.81084 -1.2371547e-06 -2.2717592e-06 -3.4067199e-07 -1.099033e-06 -325.81084 0 Loop time of 1.06273 on 1 procs for 735 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 = -325.810294885 -325.810838483 -325.810838483 Force two-norm initial, final = 0.415962 3.19256e-09 Force max component initial, final = 0.381383 2.83848e-09 Final line search alpha, max atom move = 1 2.83848e-09 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88295 | 0.88295 | 0.88295 | 0.0 | 83.08 Neigh | 0.047299 | 0.047299 | 0.047299 | 0.0 | 4.45 Comm | 0.03536 | 0.03536 | 0.03536 | 0.0 | 3.33 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.0014424 | 0.0014424 | 0.0014424 | 0.0 | 0.14 Other | | 0.09549 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575268 -325.87209 -325.87209 -74.827528 200.58305 6.1682014 -431.23383 -325.87209 0 575300 -325.87322 -325.87322 35.12633 48.070447 61.162203 -3.8536607 -325.87322 0 575400 -325.87329 -325.87329 -0.40447425 -1.6337047 -1.2408616 1.6611436 -325.87329 0 575500 -325.87329 -325.87329 0.24372694 -0.84499344 1.1360275 0.44014674 -325.87329 0 575600 -325.87329 -325.87329 -0.06419322 0.70991226 -1.0159588 0.11346688 -325.87329 0 575700 -325.87329 -325.87329 -0.14288459 -0.21259399 -0.02224618 -0.1938136 -325.87329 0 575775 -325.87329 -325.87329 0.00015021427 -0.002813398 -0.0012235857 0.0044876265 -325.87329 0 Loop time of 0.748777 on 1 procs for 507 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.872092184 -325.873289201 -325.873289201 Force two-norm initial, final = 0.614808 6.83059e-06 Force max component initial, final = 0.538838 5.60771e-06 Final line search alpha, max atom move = 1 5.60771e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60992 | 0.60992 | 0.60992 | 0.0 | 81.46 Neigh | 0.046024 | 0.046024 | 0.046024 | 0.0 | 6.15 Comm | 0.025573 | 0.025573 | 0.025573 | 0.0 | 3.42 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.13 Other | | 0.06613 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 66 Dangerous builds = 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 : 575775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575775 -325.95626 -325.95626 -113.023 248.98631 8.9132122 -596.96852 -325.95626 0 575800 -325.95833 -325.95833 -3.4794644 24.18183 17.603224 -52.223447 -325.95833 0 575900 -325.95854 -325.95854 -2.1642682 -7.5964355 -0.20189411 1.3055249 -325.95854 0 576000 -325.95854 -325.95854 1.1894751 1.9362086 -1.347736 2.9799527 -325.95854 0 576100 -325.95854 -325.95854 0.67192065 1.5583985 0.91859091 -0.46122741 -325.95854 0 576200 -325.95854 -325.95854 -0.0037911831 0.034266317 0.041723769 -0.087363636 -325.95854 0 576300 -325.95854 -325.95854 -0.039689124 0.0023962215 0.12138924 -0.24285283 -325.95854 0 576360 -325.95854 -325.95854 0.021127328 0.020780489 0.014666516 0.027934978 -325.95854 0 Loop time of 0.870529 on 1 procs for 585 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.956258842 -325.958543872 -325.958543872 Force two-norm initial, final = 0.83588 4.76968e-05 Force max component initial, final = 0.745838 3.49038e-05 Final line search alpha, max atom move = 1 3.49038e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70298 | 0.70298 | 0.70298 | 0.0 | 80.75 Neigh | 0.060117 | 0.060117 | 0.060117 | 0.0 | 6.91 Comm | 0.03002 | 0.03002 | 0.03002 | 0.0 | 3.45 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.13 Other | | 0.07612 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576360 -326.06121 -326.06121 -146.80039 294.80301 9.5660682 -744.77024 -326.06121 0 576400 -326.06463 -326.06463 32.533285 76.249888 38.055026 -16.70506 -326.06463 0 576500 -326.06487 -326.06487 4.4731014 2.4350392 3.7519982 7.2322668 -326.06487 0 576600 -326.06488 -326.06488 -1.5578561 2.1564296 -4.2985075 -2.5314905 -326.06488 0 576700 -326.06488 -326.06488 0.095390348 0.20264538 0.38886455 -0.30533889 -326.06488 0 576800 -326.06488 -326.06488 -0.072010304 -0.13646237 -0.014848931 -0.064719613 -326.06488 0 576884 -326.06488 -326.06488 0.0016681054 0.0015321904 -0.0011908904 0.0046630161 -326.06488 0 Loop time of 0.82439 on 1 procs for 524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.061207642 -326.064884505 -326.064884505 Force two-norm initial, final = 1.03473 6.33022e-06 Force max component initial, final = 0.930338 5.82529e-06 Final line search alpha, max atom move = 1 5.82529e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63075 | 0.63075 | 0.63075 | 0.0 | 76.51 Neigh | 0.093656 | 0.093656 | 0.093656 | 0.0 | 11.36 Comm | 0.030437 | 0.030437 | 0.030437 | 0.0 | 3.69 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.12 Other | | 0.06834 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 134 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576884 -326.1863 -326.1863 -144.88701 386.61993 38.927082 -860.20803 -326.1863 0 576900 -326.19035 -326.19035 -188.91459 -393.28429 -206.74565 33.286177 -326.19035 0 577000 -326.19106 -326.19106 0.085750478 -10.782206 -1.6922538 12.731711 -326.19106 0 577100 -326.19107 -326.19107 0.6631325 2.5006756 -1.0813399 0.57006181 -326.19107 0 577200 -326.19107 -326.19107 -1.2785377 -2.7723552 -0.30292191 -0.76033615 -326.19107 0 577300 -326.19107 -326.19107 0.027669841 -0.047141724 -0.18721396 0.31736521 -326.19107 0 577397 -326.19107 -326.19107 0.034584868 0.0056639205 0.060873873 0.037216812 -326.19107 0 Loop time of 0.776202 on 1 procs for 513 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 = -326.186295469 -326.191069292 -326.191069292 Force two-norm initial, final = 1.21734 9.335e-05 Force max component initial, final = 1.07427 7.60109e-05 Final line search alpha, max atom move = 1 7.60109e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61687 | 0.61687 | 0.61687 | 0.0 | 79.47 Neigh | 0.06422 | 0.06422 | 0.06422 | 0.0 | 8.27 Comm | 0.027237 | 0.027237 | 0.027237 | 0.0 | 3.51 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.13 Other | | 0.06671 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577397 -326.32725 -326.32725 -202.85864 334.30215 28.132547 -971.01063 -326.32725 0 577400 -326.3289 -326.3289 -125.20491 -1174.6206 608.56677 190.43915 -326.3289 0 577500 -326.33339 -326.33339 8.4869234 22.318961 4.5673361 -1.4255267 -326.33339 0 577600 -326.33344 -326.33344 -0.67047705 -5.3461437 -0.74855373 4.0832663 -326.33344 0 577700 -326.33344 -326.33344 2.4189108 4.5354633 1.6220606 1.0992086 -326.33344 0 577800 -326.33345 -326.33345 -0.74283886 -1.4178403 -0.3888776 -0.42179873 -326.33345 0 577900 -326.33345 -326.33345 -0.080460731 0.076094654 0.10173039 -0.41920724 -326.33345 0 578000 -326.33345 -326.33345 -0.039154668 -0.032070409 0.030687409 -0.116081 -326.33345 0 578100 -326.33345 -326.33345 -0.0075868604 -0.064019513 0.015417349 0.025841583 -326.33345 0 578122 -326.33345 -326.33345 -0.0006594231 -0.00032985679 -0.00089777259 -0.00075063992 -326.33345 0 Loop time of 1.07846 on 1 procs for 725 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.327246715 -326.333446183 -326.333446183 Force two-norm initial, final = 1.32809 1.34948e-05 Force max component initial, final = 1.21237 2.59965e-06 Final line search alpha, max atom move = 1 2.59965e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87157 | 0.87157 | 0.87157 | 0.0 | 80.82 Neigh | 0.074106 | 0.074106 | 0.074106 | 0.0 | 6.87 Comm | 0.037393 | 0.037393 | 0.037393 | 0.0 | 3.47 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.0013926 | 0.0013926 | 0.0013926 | 0.0 | 0.13 Other | | 0.09377 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578122 -326.47883 -326.47883 -249.90065 285.96305 43.689387 -1079.3544 -326.47883 0 578200 -326.48619 -326.48619 4.9495172 6.1058127 -12.420066 21.162805 -326.48619 0 578300 -326.4863 -326.4863 -1.7324258 5.4035528 -2.312253 -8.2885771 -326.4863 0 578400 -326.4863 -326.4863 -0.28652871 -0.12045399 -0.32616827 -0.41296386 -326.4863 0 578500 -326.4863 -326.4863 0.39487665 1.1099199 0.072968941 0.0017411094 -326.4863 0 578600 -326.4863 -326.4863 0.0010135756 0.0039863308 0.0047090852 -0.0056546891 -326.4863 0 578700 -326.4863 -326.4863 5.5827712e-05 1.1713936e-05 0.00013535184 2.041736e-05 -326.4863 0 578755 -326.4863 -326.4863 -2.0476631e-05 -2.0226931e-05 4.5094526e-06 -4.5712414e-05 -326.4863 0 Loop time of 0.94328 on 1 procs for 633 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.478825504 -326.486299454 -326.486299454 Force two-norm initial, final = 1.44358 7.84233e-08 Force max component initial, final = 1.34726 5.7067e-08 Final line search alpha, max atom move = 1 5.7067e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75805 | 0.75805 | 0.75805 | 0.0 | 80.36 Neigh | 0.069268 | 0.069268 | 0.069268 | 0.0 | 7.34 Comm | 0.032655 | 0.032655 | 0.032655 | 0.0 | 3.46 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.0011919 | 0.0011919 | 0.0011919 | 0.0 | 0.13 Other | | 0.08194 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578755 -326.63481 -326.63481 -285.74796 217.21311 65.600463 -1140.0574 -326.63481 0 578800 -326.6428 -326.6428 87.86218 -14.481143 150.15386 127.91383 -326.6428 0 578900 -326.64304 -326.64304 8.7568671 22.059928 14.64701 -10.436337 -326.64304 0 579000 -326.64305 -326.64305 -3.7243007 -3.750945 -3.3155807 -4.1063765 -326.64305 0 579100 -326.64305 -326.64305 -0.87622018 -0.5612982 -0.75699042 -1.3103719 -326.64305 0 579200 -326.64305 -326.64305 -0.019057222 -0.0048268133 -0.015279345 -0.037065509 -326.64305 0 579234 -326.64305 -326.64305 -0.00457641 -0.005587447 -0.0095961598 0.0014543767 -326.64305 0 Loop time of 0.727525 on 1 procs for 479 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.634810983 -326.643049533 -326.643049533 Force two-norm initial, final = 1.50076 2.53678e-05 Force max component initial, final = 1.42256 1.19703e-05 Final line search alpha, max atom move = 1 1.19703e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57642 | 0.57642 | 0.57642 | 0.0 | 79.23 Neigh | 0.062081 | 0.062081 | 0.062081 | 0.0 | 8.53 Comm | 0.025514 | 0.025514 | 0.025514 | 0.0 | 3.51 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.13 Other | | 0.06243 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579234 -326.78938 -326.78938 -245.81523 243.53505 109.1693 -1090.15 -326.78938 0 579300 -326.79693 -326.79693 -6.2155023 -2.3548515 -32.676158 16.384503 -326.79693 0 579400 -326.79709 -326.79709 1.4702874 2.101133 3.3234547 -1.0137254 -326.79709 0 579500 -326.7971 -326.7971 0.45124921 -0.56259211 0.78938524 1.1269545 -326.7971 0 579600 -326.7971 -326.7971 -0.0071581954 -0.057064574 0.019245965 0.016344022 -326.7971 0 579700 -326.7971 -326.7971 -0.0025526045 -0.0041883273 -0.00085114603 -0.0026183403 -326.7971 0 579800 -326.7971 -326.7971 -7.8538361e-05 -8.1592737e-05 -8.3436716e-05 -7.0585629e-05 -326.7971 0 579900 -326.7971 -326.7971 -1.9537341e-05 -3.7379044e-06 -3.0761548e-05 -2.4112571e-05 -326.7971 0 580000 -326.7971 -326.7971 3.0600404e-08 5.8595913e-08 1.4775293e-08 1.8430005e-08 -326.7971 0 580045 -326.7971 -326.7971 4.7577402e-10 -1.165574e-09 5.3374499e-09 -2.7445539e-09 -326.7971 0 Loop time of 1.19793 on 1 procs for 811 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.789378103 -326.797095571 -326.797095571 Force two-norm initial, final = 1.44848 1.31688e-11 Force max component initial, final = 1.3598 6.65577e-12 Final line search alpha, max atom move = 1 6.65577e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9723 | 0.9723 | 0.9723 | 0.0 | 81.17 Neigh | 0.078121 | 0.078121 | 0.078121 | 0.0 | 6.52 Comm | 0.040935 | 0.040935 | 0.040935 | 0.0 | 3.42 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.0015581 | 0.0015581 | 0.0015581 | 0.0 | 0.13 Other | | 0.1048 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 113 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580045 -326.9336 -326.9336 -296.04498 4.283083 125.85583 -1018.2739 -326.9336 0 580100 -326.9401 -326.9401 1.1122335 43.637977 -52.896074 12.594797 -326.9401 0 580200 -326.94039 -326.94039 -1.588007 -5.1641324 -1.4240331 1.8241445 -326.94039 0 580300 -326.9404 -326.9404 -0.74306163 -0.54203269 -0.66951242 -1.0176398 -326.9404 0 580400 -326.9404 -326.9404 0.79662842 0.40342963 1.3147966 0.671659 -326.9404 0 580500 -326.9404 -326.9404 0.21137494 0.37267899 0.20106706 0.060378762 -326.9404 0 580600 -326.9404 -326.9404 0.021375646 0.054556965 0.066381671 -0.056811698 -326.9404 0 580700 -326.9404 -326.9404 0.014575121 0.008543033 0.022964769 0.01221756 -326.9404 0 580723 -326.9404 -326.9404 -0.00060097427 -0.013907395 0.0084351145 0.0036693577 -326.9404 0 Loop time of 1.01233 on 1 procs for 678 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.933603298 -326.940399967 -326.940399967 Force two-norm initial, final = 1.32631 2.12038e-05 Force max component initial, final = 1.26976 1.73346e-05 Final line search alpha, max atom move = 1 1.73346e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81388 | 0.81388 | 0.81388 | 0.0 | 80.40 Neigh | 0.074016 | 0.074016 | 0.074016 | 0.0 | 7.31 Comm | 0.035135 | 0.035135 | 0.035135 | 0.0 | 3.47 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.0012887 | 0.0012887 | 0.0012887 | 0.0 | 0.13 Other | | 0.08779 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 107 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580723 -327.0564 -327.0564 -243.84724 -49.411598 168.37638 -850.5065 -327.0564 0 580800 -327.06113 -327.06113 16.692328 61.987272 4.3614179 -16.271706 -327.06113 0 580900 -327.06119 -327.06119 -4.7047475 -7.1674235 -2.5635791 -4.3832401 -327.06119 0 581000 -327.0612 -327.0612 -0.58448312 -0.82799149 -0.55560542 -0.36985247 -327.0612 0 581100 -327.0612 -327.0612 0.0085589095 0.20746004 -0.14967293 -0.032110386 -327.0612 0 581170 -327.0612 -327.0612 -0.010020653 0.025450184 -0.048257959 -0.0072541828 -327.0612 0 Loop time of 0.687766 on 1 procs for 447 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 = -327.056398756 -327.06119618 -327.06119618 Force two-norm initial, final = 1.12142 6.91988e-05 Force max component initial, final = 1.0602 6.01345e-05 Final line search alpha, max atom move = 1 6.01345e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53829 | 0.53829 | 0.53829 | 0.0 | 78.27 Neigh | 0.065056 | 0.065056 | 0.065056 | 0.0 | 9.46 Comm | 0.025057 | 0.025057 | 0.025057 | 0.0 | 3.64 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.13 Other | | 0.05837 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581170 -327.14772 -327.14772 -178.12427 -133.54228 189.36425 -590.19478 -327.14772 0 581200 -327.14988 -327.14988 26.047309 2.7288614 152.71909 -77.306023 -327.14988 0 581300 -327.1502 -327.1502 10.570439 14.98207 4.8554989 11.873749 -327.1502 0 581400 -327.15021 -327.15021 -0.21298856 -10.615243 3.5106974 6.4655799 -327.15021 0 581500 -327.15021 -327.15021 -0.24057201 -0.23871561 -0.18609249 -0.29690795 -327.15021 0 581600 -327.15021 -327.15021 -0.0036117279 -0.04325136 0.001977881 0.030438295 -327.15021 0 581675 -327.15021 -327.15021 0.019996748 0.03947729 0.012074116 0.0084388394 -327.15021 0 Loop time of 0.790951 on 1 procs for 505 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.147722656 -327.150212052 -327.150212052 Force two-norm initial, final = 0.818668 5.64227e-05 Force max component initial, final = 0.735507 4.91888e-05 Final line search alpha, max atom move = 1 4.91888e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60817 | 0.60817 | 0.60817 | 0.0 | 76.89 Neigh | 0.08719 | 0.08719 | 0.08719 | 0.0 | 11.02 Comm | 0.028953 | 0.028953 | 0.028953 | 0.0 | 3.66 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.12 Other | | 0.06551 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581675 -327.19941 -327.19941 -82.748068 -192.58721 263.92524 -319.58224 -327.19941 0 581700 -327.2001 -327.2001 16.03778 70.382303 -26.240299 3.9713358 -327.2001 0 581800 -327.2002 -327.2002 2.6245014 6.4185858 4.659595 -3.2046765 -327.2002 0 581900 -327.2002 -327.2002 -0.11376273 4.4971463 -2.2683383 -2.5700962 -327.2002 0 582000 -327.2002 -327.2002 -0.013518817 0.072676465 -0.20520762 0.091974706 -327.2002 0 582100 -327.2002 -327.2002 -0.01113078 -0.013180314 -0.013660626 -0.0065514001 -327.2002 0 582200 -327.2002 -327.2002 -0.00045001167 0.00032008861 -0.00072945951 -0.00094066409 -327.2002 0 582300 -327.2002 -327.2002 -1.7497963e-05 7.4837344e-05 0.0003238693 -0.00045120053 -327.2002 0 582364 -327.2002 -327.2002 0.00055507913 0.00089014125 0.00015132509 0.00062377104 -327.2002 0 Loop time of 1.01076 on 1 procs for 689 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.199410011 -327.200201178 -327.200201178 Force two-norm initial, final = 0.581718 1.38707e-06 Force max component initial, final = 0.398185 1.10911e-06 Final line search alpha, max atom move = 1 1.10911e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83002 | 0.83002 | 0.83002 | 0.0 | 82.12 Neigh | 0.055856 | 0.055856 | 0.055856 | 0.0 | 5.53 Comm | 0.034256 | 0.034256 | 0.034256 | 0.0 | 3.39 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.0012982 | 0.0012982 | 0.0012982 | 0.0 | 0.13 Other | | 0.0891 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582364 -327.2097 -327.2097 -0.79803123 -253.57415 299.28468 -48.104622 -327.2097 0 582400 -327.20982 -327.20982 -11.344646 1.0766924 -17.123182 -17.987449 -327.20982 0 582500 -327.20983 -327.20983 -1.0854511 1.0930346 -0.62175888 -3.7276292 -327.20983 0 582600 -327.20983 -327.20983 -0.24041556 -0.046472299 -0.27861727 -0.39615712 -327.20983 0 582700 -327.20983 -327.20983 -0.23636778 -0.3036365 -0.27385296 -0.13161388 -327.20983 0 582800 -327.20983 -327.20983 0.00063632618 0.00037691482 0.002270758 -0.00073869429 -327.20983 0 582896 -327.20983 -327.20983 0.0010025622 0.0011285488 0.0008726303 0.0010065074 -327.20983 0 Loop time of 0.750328 on 1 procs for 532 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.209698175 -327.209827485 -327.209827485 Force two-norm initial, final = 0.493494 2.18668e-06 Force max component initial, final = 0.372863 1.40627e-06 Final line search alpha, max atom move = 1 1.40627e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63989 | 0.63989 | 0.63989 | 0.0 | 85.28 Neigh | 0.016722 | 0.016722 | 0.016722 | 0.0 | 2.23 Comm | 0.024008 | 0.024008 | 0.024008 | 0.0 | 3.20 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.14 Other | | 0.06852 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 24 Dangerous builds = 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 : 582896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582896 -327.18382 -327.18382 56.934842 -340.19467 320.52424 190.47496 -327.18382 0 582900 -327.18404 -327.18404 -76.025891 -297.77344 128.80667 -59.110906 -327.18404 0 583000 -327.1842 -327.1842 0.21941644 0.28801581 0.43830964 -0.068076127 -327.1842 0 583100 -327.1842 -327.1842 0.33755946 0.35788889 1.0228378 -0.36804827 -327.1842 0 583200 -327.1842 -327.1842 0.038231143 0.1352047 0.058336642 -0.078847917 -327.1842 0 583300 -327.1842 -327.1842 -0.019205015 -0.022393076 -0.017382502 -0.017839467 -327.1842 0 583362 -327.1842 -327.1842 -0.0013153699 -0.0023735564 -0.00057917189 -0.00099338134 -327.1842 0 Loop time of 0.660661 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 = energy tolerance Energy initial, next-to-last, final = -327.183820873 -327.184197741 -327.184197741 Force two-norm initial, final = 0.633048 3.31697e-06 Force max component initial, final = 0.423829 2.95804e-06 Final line search alpha, max atom move = 1 2.95804e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56166 | 0.56166 | 0.56166 | 0.0 | 85.01 Neigh | 0.01682 | 0.01682 | 0.01682 | 0.0 | 2.55 Comm | 0.021105 | 0.021105 | 0.021105 | 0.0 | 3.19 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.13 Other | | 0.06004 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583362 -327.12936 -327.12936 88.089013 -432.92065 325.09066 372.09702 -327.12936 0 583400 -327.1304 -327.1304 -7.2728991 -11.00624 5.8671335 -16.679591 -327.1304 0 583500 -327.13044 -327.13044 1.3540854 -7.1292482 3.3730863 7.8184182 -327.13044 0 583600 -327.13044 -327.13044 0.095113515 0.24451651 -0.10284166 0.14366569 -327.13044 0 583700 -327.13044 -327.13044 0.018482899 -0.055861821 -0.0065364262 0.11784694 -327.13044 0 583800 -327.13044 -327.13044 -6.7886769e-05 0.00011018427 -0.00027513105 -3.8713521e-05 -327.13044 0 583806 -327.13044 -327.13044 1.0668925e-05 5.5811408e-05 -6.8133653e-05 4.4329021e-05 -327.13044 0 Loop time of 0.672532 on 1 procs for 444 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.129355445 -327.13043939 -327.13043939 Force two-norm initial, final = 0.82989 2.90471e-07 Force max component initial, final = 0.539383 8.48762e-08 Final line search alpha, max atom move = 1 8.48762e-08 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5363 | 0.5363 | 0.5363 | 0.0 | 79.74 Neigh | 0.054256 | 0.054256 | 0.054256 | 0.0 | 8.07 Comm | 0.0235 | 0.0235 | 0.0235 | 0.0 | 3.49 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.13 Other | | 0.05749 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583806 -327.05698 -327.05698 120.08151 -446.94655 313.59031 493.60078 -327.05698 0 583900 -327.05871 -327.05871 -2.0335759 -3.9944823 2.6097743 -4.7160197 -327.05871 0 584000 -327.05872 -327.05872 0.60346206 0.27834302 2.3953383 -0.86329516 -327.05872 0 584100 -327.05872 -327.05872 -0.27948647 2.1012944 -1.3124704 -1.6272834 -327.05872 0 584200 -327.05872 -327.05872 0.031773873 -0.050175775 0.19268858 -0.047191181 -327.05872 0 584300 -327.05872 -327.05872 0.013892155 0.072052774 -0.04939763 0.01902132 -327.05872 0 584357 -327.05872 -327.05872 -0.008698427 -0.02996713 0.00024897594 0.0036228726 -327.05872 0 Loop time of 0.814931 on 1 procs for 551 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.05697609 -327.058718748 -327.058718748 Force two-norm initial, final = 0.934566 3.77807e-05 Force max component initial, final = 0.615041 3.73567e-05 Final line search alpha, max atom move = 1 3.73567e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66682 | 0.66682 | 0.66682 | 0.0 | 81.82 Neigh | 0.04756 | 0.04756 | 0.04756 | 0.0 | 5.84 Comm | 0.027777 | 0.027777 | 0.027777 | 0.0 | 3.41 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.13 Other | | 0.07155 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 68 Dangerous builds = 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 : 584357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584357 -326.97709 -326.97709 135.28394 -429.42043 288.12954 547.14272 -326.97709 0 584400 -326.97906 -326.97906 9.365458 7.6468553 15.525508 4.9240104 -326.97906 0 584500 -326.97913 -326.97913 1.1205831 1.726075 1.4102883 0.22538606 -326.97913 0 584600 -326.97913 -326.97913 -0.39655957 -1.8402359 -1.2633385 1.9138956 -326.97913 0 584700 -326.97913 -326.97913 0.063287438 0.014289813 0.10902293 0.066549572 -326.97913 0 584800 -326.97913 -326.97913 -0.011675596 -0.0093420114 -0.0058388243 -0.019845954 -326.97913 0 Loop time of 0.669485 on 1 procs for 443 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.97708957 -326.979134727 -326.979134727 Force two-norm initial, final = 0.958781 3.93932e-05 Force max component initial, final = 0.681842 2.47292e-05 Final line search alpha, max atom move = 1 2.47292e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53688 | 0.53688 | 0.53688 | 0.0 | 80.19 Neigh | 0.04908 | 0.04908 | 0.04908 | 0.0 | 7.33 Comm | 0.023221 | 0.023221 | 0.023221 | 0.0 | 3.47 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.16 Other | | 0.05913 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584800 -326.89909 -326.89909 168.01431 -344.0589 296.66095 551.44086 -326.89909 0 584900 -326.9011 -326.9011 -0.12652498 -0.81176196 -0.57318525 1.0053723 -326.9011 0 585000 -326.9011 -326.9011 0.3672494 -0.3911531 1.5503155 -0.057414208 -326.9011 0 585100 -326.9011 -326.9011 0.065805442 0.082811926 0.16710072 -0.052496323 -326.9011 0 585200 -326.9011 -326.9011 -0.0083725834 -0.0017039257 -0.0049334548 -0.01848037 -326.9011 0 585300 -326.9011 -326.9011 -0.00026700546 -0.00047956155 -0.00014698384 -0.00017447101 -326.9011 0 585309 -326.9011 -326.9011 -4.4129526e-05 0.00021603371 -0.00028217992 -6.6242366e-05 -326.9011 0 Loop time of 0.741813 on 1 procs for 509 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 = -326.899089815 -326.90110047 -326.90110047 Force two-norm initial, final = 0.912172 4.51608e-07 Force max component initial, final = 0.687297 3.51701e-07 Final line search alpha, max atom move = 1 3.51701e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61337 | 0.61337 | 0.61337 | 0.0 | 82.68 Neigh | 0.036438 | 0.036438 | 0.036438 | 0.0 | 4.91 Comm | 0.024851 | 0.024851 | 0.024851 | 0.0 | 3.35 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.13 Other | | 0.06603 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585309 -326.83075 -326.83075 169.60948 -288.89617 264.55148 533.17312 -326.83075 0 585400 -326.83248 -326.83248 -5.405301 -2.3988691 -5.4434099 -8.3736239 -326.83248 0 585500 -326.83249 -326.83249 -0.67809962 1.2783602 -1.7136839 -1.5989752 -326.83249 0 585600 -326.83249 -326.83249 -0.076596955 -0.42644772 0.28586696 -0.089210101 -326.83249 0 585700 -326.83249 -326.83249 -0.026059677 -0.15887945 0.010371303 0.070329115 -326.83249 0 585800 -326.83249 -326.83249 -0.0023698692 -0.0012813427 -0.00068746063 -0.0051408042 -326.83249 0 585900 -326.83249 -326.83249 -0.0024166147 -0.0071895999 -0.00071199506 0.00065175084 -326.83249 0 586000 -326.83249 -326.83249 -1.3665228e-06 2.8108942e-07 -8.9844338e-06 4.6037759e-06 -326.83249 0 586059 -326.83249 -326.83249 -4.9784181e-07 2.9727205e-05 -2.7352006e-05 -3.8687248e-06 -326.83249 0 Loop time of 1.08853 on 1 procs for 750 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.830753238 -326.832493276 -326.832493276 Force two-norm initial, final = 0.843593 5.09749e-08 Force max component initial, final = 0.664648 3.70722e-08 Final line search alpha, max atom move = 1 3.70722e-08 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90026 | 0.90026 | 0.90026 | 0.0 | 82.70 Neigh | 0.053165 | 0.053165 | 0.053165 | 0.0 | 4.88 Comm | 0.036421 | 0.036421 | 0.036421 | 0.0 | 3.35 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0014217 | 0.0014217 | 0.0014217 | 0.0 | 0.13 Other | | 0.09708 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586059 -326.77701 -326.77701 128.32727 -216.05553 173.10719 427.93016 -326.77701 0 586100 -326.77804 -326.77804 8.5427514 26.486619 1.2250577 -2.0834226 -326.77804 0 586200 -326.77809 -326.77809 0.36140597 1.5325334 -0.30819336 -0.14012212 -326.77809 0 586300 -326.7781 -326.7781 0.38500037 -1.7051931 2.1032224 0.75697183 -326.7781 0 586400 -326.7781 -326.7781 0.040201398 0.10690594 0.038001413 -0.024303161 -326.7781 0 586500 -326.7781 -326.7781 0.00073445673 0.0016370191 0.001385173 -0.00081882194 -326.7781 0 586550 -326.7781 -326.7781 0.016551365 0.019679863 0.022629906 0.007344325 -326.7781 0 Loop time of 0.708872 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.777012087 -326.778095304 -326.778095304 Force two-norm initial, final = 0.650772 3.87703e-05 Force max component initial, final = 0.533559 2.82172e-05 Final line search alpha, max atom move = 1 2.82172e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58959 | 0.58959 | 0.58959 | 0.0 | 83.17 Neigh | 0.03077 | 0.03077 | 0.03077 | 0.0 | 4.34 Comm | 0.023645 | 0.023645 | 0.023645 | 0.0 | 3.34 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.13 Other | | 0.06374 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 586550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586550 -326.74036 -326.74036 31.145776 -218.28223 66.552896 245.16666 -326.74036 0 586600 -326.74074 -326.74074 1.2097234 -9.0556453 -9.2937201 21.978536 -326.74074 0 586700 -326.74076 -326.74076 -0.26787404 -0.096770448 -0.67522476 -0.031626922 -326.74076 0 586800 -326.74076 -326.74076 0.14578536 -0.33048475 0.062763994 0.70507684 -326.74076 0 586900 -326.74076 -326.74076 -0.001475247 -0.0022043415 -0.0006780806 -0.0015433188 -326.74076 0 587000 -326.74076 -326.74076 3.265547e-06 2.437507e-05 2.4970054e-06 -1.7075435e-05 -326.74076 0 587100 -326.74076 -326.74076 2.5420751e-08 -1.8049962e-08 2.3903124e-08 7.0409091e-08 -326.74076 0 587200 -326.74076 -326.74076 9.4957767e-10 7.8193219e-10 1.1010752e-09 9.6572561e-10 -326.74076 0 587300 -326.74076 -326.74076 -3.1385862e-11 -3.5418751e-09 2.4239112e-09 1.0238063e-09 -326.74076 0 587305 -326.74076 -326.74076 -1.4168559e-09 -1.2359508e-10 4.313165e-10 -4.5582892e-09 -326.74076 0 Loop time of 1.07537 on 1 procs for 755 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.74035913 -326.740759102 -326.740759102 Force two-norm initial, final = 0.426705 6.1789e-12 Force max component initial, final = 0.305726 5.68382e-12 Final line search alpha, max atom move = 1 5.68382e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90435 | 0.90435 | 0.90435 | 0.0 | 84.10 Neigh | 0.036278 | 0.036278 | 0.036278 | 0.0 | 3.37 Comm | 0.03522 | 0.03522 | 0.03522 | 0.0 | 3.28 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.0014293 | 0.0014293 | 0.0014293 | 0.0 | 0.13 Other | | 0.09788 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 587305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587305 -326.72258 -326.72258 65.970412 -68.561829 93.480734 172.99233 -326.72258 0 587400 -326.72273 -326.72273 -1.2301331 -0.95445772 -3.0711895 0.33524804 -326.72273 0 587500 -326.72273 -326.72273 -0.76691698 -0.2784679 -0.45377716 -1.5685059 -326.72273 0 587600 -326.72273 -326.72273 -0.32974594 -0.093434372 -0.19191734 -0.70388611 -326.72273 0 587700 -326.72273 -326.72273 0.046868536 0.18370954 0.087292577 -0.13039651 -326.72273 0 587739 -326.72273 -326.72273 -0.021066092 -0.014602553 -0.032772352 -0.015823371 -326.72273 0 Loop time of 0.625377 on 1 procs for 434 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.722583454 -326.722731426 -326.722731426 Force two-norm initial, final = 0.264174 5.13433e-05 Force max component initial, final = 0.215732 4.08702e-05 Final line search alpha, max atom move = 1 4.08702e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51965 | 0.51965 | 0.51965 | 0.0 | 83.09 Neigh | 0.027787 | 0.027787 | 0.027787 | 0.0 | 4.44 Comm | 0.020814 | 0.020814 | 0.020814 | 0.0 | 3.33 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.13 Other | | 0.0562 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 40 Dangerous builds = 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 : 587739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587739 -326.72428 -326.72428 32.833609 23.538538 42.021083 32.941206 -326.72428 0 587800 -326.72431 -326.72431 1.4913393 0.40447295 3.6998935 0.36965151 -326.72431 0 587900 -326.72431 -326.72431 -1.3910749 0.40299662 -3.9205353 -0.65568601 -326.72431 0 588000 -326.72431 -326.72431 -0.23388946 0.13302921 0.47344626 -1.3081439 -326.72431 0 588100 -326.72431 -326.72431 0.3552723 0.093993261 1.6162178 -0.64439414 -326.72431 0 588200 -326.72431 -326.72431 0.0026437083 0.0091880441 -0.009039144 0.0077822247 -326.72431 0 588300 -326.72431 -326.72431 0.0008525186 0.0011454411 0.001190544 0.00022157072 -326.72431 0 588400 -326.72431 -326.72431 8.2568616e-05 0.00010393089 7.0601265e-05 7.317369e-05 -326.72431 0 588500 -326.72431 -326.72431 -6.2947273e-07 -5.6591099e-07 -6.3850772e-07 -6.8399949e-07 -326.72431 0 588540 -326.72431 -326.72431 -1.4520924e-08 -6.6747459e-09 -2.1106821e-08 -1.5781205e-08 -326.72431 0 Loop time of 1.11504 on 1 procs for 801 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 = -326.724277783 -326.724311291 -326.724311291 Force two-norm initial, final = 0.0754442 3.54688e-11 Force max component initial, final = 0.0524067 2.63238e-11 Final line search alpha, max atom move = 1 2.63238e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96142 | 0.96142 | 0.96142 | 0.0 | 86.22 Neigh | 0.012546 | 0.012546 | 0.012546 | 0.0 | 1.13 Comm | 0.03535 | 0.03535 | 0.03535 | 0.0 | 3.17 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.03 Modify | 0.0015626 | 0.0015626 | 0.0015626 | 0.0 | 0.14 Other | | 0.1039 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 18 Dangerous builds = 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 : 588540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588540 -326.74592 -326.74592 15.545911 173.54502 -26.653492 -100.2538 -326.74592 0 588600 -326.74603 -326.74603 -1.4466073 -2.0894438 -7.5492963 5.2989181 -326.74603 0 588700 -326.74603 -326.74603 -0.016391702 0.968604 0.65015185 -1.667931 -326.74603 0 588800 -326.74603 -326.74603 -0.45983573 -0.38077872 -0.23967665 -0.75905181 -326.74603 0 588900 -326.74603 -326.74603 -0.033576119 0.19418277 0.21691309 -0.51182422 -326.74603 0 588949 -326.74603 -326.74603 -0.00084552539 0.0014974176 -0.0021352811 -0.0018987126 -326.74603 0 Loop time of 0.582936 on 1 procs for 409 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.745918689 -326.746033408 -326.746033408 Force two-norm initial, final = 0.25716 5.89045e-06 Force max component initial, final = 0.216444 2.66322e-06 Final line search alpha, max atom move = 1 2.66322e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49148 | 0.49148 | 0.49148 | 0.0 | 84.31 Neigh | 0.018086 | 0.018086 | 0.018086 | 0.0 | 3.10 Comm | 0.01922 | 0.01922 | 0.01922 | 0.0 | 3.30 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.14 Other | | 0.05324 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588949 -326.78717 -326.78717 -52.240362 234.31756 -111.53234 -279.50631 -326.78717 0 589000 -326.78774 -326.78774 45.078557 47.335475 29.574192 58.326005 -326.78774 0 589100 -326.78777 -326.78777 -0.7722669 1.9461954 -3.9226494 -0.34034665 -326.78777 0 589200 -326.78777 -326.78777 0.32195331 1.0864531 0.30743937 -0.42803248 -326.78777 0 589300 -326.78777 -326.78777 0.071707045 0.073388249 0.070606994 0.071125892 -326.78777 0 589400 -326.78777 -326.78777 -0.011753917 -0.0025757171 0.0034960978 -0.036182131 -326.78777 0 589500 -326.78777 -326.78777 -0.0046354922 -0.0045071989 -0.035898263 0.026498985 -326.78777 0 589592 -326.78777 -326.78777 -0.00053581562 0.00012185817 -0.0018752067 0.00014590171 -326.78777 0 Loop time of 0.91343 on 1 procs for 643 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 = -326.787168963 -326.787769889 -326.787769889 Force two-norm initial, final = 0.486591 7.55596e-06 Force max component initial, final = 0.348601 2.33879e-06 Final line search alpha, max atom move = 1 2.33879e-06 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76667 | 0.76667 | 0.76667 | 0.0 | 83.93 Neigh | 0.031966 | 0.031966 | 0.031966 | 0.0 | 3.50 Comm | 0.030117 | 0.030117 | 0.030117 | 0.0 | 3.30 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.0012529 | 0.0012529 | 0.0012529 | 0.0 | 0.14 Other | | 0.08324 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 46 Dangerous builds = 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 : 589592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589592 -326.84487 -326.84487 -146.9737 239.13095 -229.17302 -450.87903 -326.84487 0 589600 -326.8457 -326.8457 35.922034 95.126208 21.300206 -8.6603124 -326.8457 0 589700 -326.84611 -326.84611 1.103947 -14.573109 10.401299 7.4836503 -326.84611 0 589800 -326.84612 -326.84612 -2.691043 -2.3894559 -1.8185015 -3.8651717 -326.84612 0 589900 -326.84612 -326.84612 -0.7041713 -1.4281129 -0.79403266 0.10963163 -326.84612 0 590000 -326.84612 -326.84612 -0.21783897 0.0084010201 -0.027207187 -0.63471075 -326.84612 0 590100 -326.84612 -326.84612 -0.0021228258 -0.039138114 -0.17437828 0.20714792 -326.84612 0 590200 -326.84612 -326.84612 0.14415895 0.20301303 0.1154317 0.11403212 -326.84612 0 590300 -326.84612 -326.84612 0.00023310752 0.0047368326 0.001211066 -0.005248576 -326.84612 0 590400 -326.84612 -326.84612 1.466723e-05 -4.6208271e-05 9.5897143e-05 -5.6871815e-06 -326.84612 0 590500 -326.84612 -326.84612 -3.3560167e-08 6.1744054e-08 -1.7581321e-07 1.338866e-08 -326.84612 0 590578 -326.84612 -326.84612 -3.5964873e-09 -4.2839773e-09 -1.2685716e-08 6.1802315e-09 -326.84612 0 Loop time of 1.39414 on 1 procs for 986 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 = -326.844868515 -326.846118288 -326.846118288 Force two-norm initial, final = 0.713102 2.07632e-11 Force max component initial, final = 0.562302 1.58201e-11 Final line search alpha, max atom move = 1 1.58201e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1849 | 1.1849 | 1.1849 | 0.0 | 84.99 Neigh | 0.033552 | 0.033552 | 0.033552 | 0.0 | 2.41 Comm | 0.045171 | 0.045171 | 0.045171 | 0.0 | 3.24 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.02 Modify | 0.0019002 | 0.0019002 | 0.0019002 | 0.0 | 0.14 Other | | 0.1283 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 590578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590578 -326.91469 -326.91469 -148.55438 306.88195 -265.96784 -486.57723 -326.91469 0 590600 -326.91606 -326.91606 23.398126 65.807774 70.277494 -65.89089 -326.91606 0 590700 -326.91632 -326.91632 4.3210683 -12.097713 1.8867841 23.174134 -326.91632 0 590800 -326.91634 -326.91634 -2.8085591 -1.5917429 0.15571452 -6.989649 -326.91634 0 590900 -326.91634 -326.91634 -0.2006823 -0.42851031 -0.50897681 0.33544022 -326.91634 0 591000 -326.91634 -326.91634 0.09260523 0.1491101 0.083318168 0.045387417 -326.91634 0 591100 -326.91634 -326.91634 0.025735067 0.039756196 0.043596035 -0.0061470313 -326.91634 0 591111 -326.91634 -326.91634 -0.032247858 -0.034976002 -0.029388171 -0.032379401 -326.91634 0 Loop time of 0.815723 on 1 procs for 533 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 = -326.914694124 -326.916343964 -326.916343964 Force two-norm initial, final = 0.809189 7.80521e-05 Force max component initial, final = 0.606723 4.35958e-05 Final line search alpha, max atom move = 1 4.35958e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63834 | 0.63834 | 0.63834 | 0.0 | 78.25 Neigh | 0.077697 | 0.077697 | 0.077697 | 0.0 | 9.52 Comm | 0.029124 | 0.029124 | 0.029124 | 0.0 | 3.57 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.13 Other | | 0.06937 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591111 -326.9911 -326.9911 -141.05119 363.81874 -268.14442 -518.82791 -326.9911 0 591200 -326.99301 -326.99301 -7.7461985 -11.198386 -3.1128306 -8.9273792 -326.99301 0 591300 -326.99302 -326.99302 -0.71076627 -1.8056559 1.2481101 -1.5747531 -326.99302 0 591400 -326.99302 -326.99302 -0.11793812 -0.29873991 -0.1777222 0.12264775 -326.99302 0 591500 -326.99302 -326.99302 0.021627293 0.21364398 -0.15586213 0.0071000212 -326.99302 0 591600 -326.99302 -326.99302 -2.375926e-05 0.00015197337 0.00022510406 -0.00044835521 -326.99302 0 591623 -326.99302 -326.99302 1.9755973e-05 1.023871e-05 3.8475873e-05 1.0553336e-05 -326.99302 0 Loop time of 0.74662 on 1 procs for 512 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 = -326.991095757 -326.993020377 -326.993020377 Force two-norm initial, final = 0.877996 7.01347e-08 Force max component initial, final = 0.64683 4.79692e-08 Final line search alpha, max atom move = 1 4.79692e-08 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61177 | 0.61177 | 0.61177 | 0.0 | 81.94 Neigh | 0.041343 | 0.041343 | 0.041343 | 0.0 | 5.54 Comm | 0.025594 | 0.025594 | 0.025594 | 0.0 | 3.43 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.13 Other | | 0.06678 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 591623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591623 -327.06611 -327.06611 -119.78737 418.78562 -277.15211 -500.99562 -327.06611 0 591700 -327.06794 -327.06794 -22.432361 -36.173149 -4.4915604 -26.632374 -327.06794 0 591800 -327.06797 -327.06797 4.818944 3.7904431 6.9995816 3.6668074 -327.06797 0 591900 -327.06797 -327.06797 0.48303522 0.52851616 0.32936522 0.59122428 -327.06797 0 592000 -327.06797 -327.06797 0.04306759 0.093798166 0.032473746 0.0029308577 -327.06797 0 592100 -327.06797 -327.06797 -0.0059616605 0.012914027 -0.044068182 0.013269174 -327.06797 0 592200 -327.06797 -327.06797 -0.00090544539 -0.0012905218 -0.00013429583 -0.0012915186 -327.06797 0 592300 -327.06797 -327.06797 -7.9650358e-05 -0.00017232136 -2.9954462e-05 -3.6675251e-05 -327.06797 0 592375 -327.06797 -327.06797 -6.0229856e-06 -1.3547743e-05 2.4624777e-06 -6.9836917e-06 -327.06797 0 Loop time of 1.08281 on 1 procs for 752 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 = -327.066106085 -327.067972356 -327.067972356 Force two-norm initial, final = 0.902872 1.95531e-08 Force max component initial, final = 0.6245 1.68801e-08 Final line search alpha, max atom move = 1 1.68801e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8981 | 0.8981 | 0.8981 | 0.0 | 82.94 Neigh | 0.04927 | 0.04927 | 0.04927 | 0.0 | 4.55 Comm | 0.036292 | 0.036292 | 0.036292 | 0.0 | 3.35 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0014334 | 0.0014334 | 0.0014334 | 0.0 | 0.13 Other | | 0.09749 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 71 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592375 -327.13099 -327.13099 -135.8125 372.71285 -299.16089 -480.98947 -327.13099 0 592400 -327.13244 -327.13244 34.21332 -35.338281 75.387411 62.59083 -327.13244 0 592500 -327.13259 -327.13259 -2.0974976 -14.037301 3.9073214 3.8374872 -327.13259 0 592600 -327.13259 -327.13259 0.11205724 0.10731526 0.13190138 0.096955083 -327.13259 0 592700 -327.13259 -327.13259 -0.11419446 -0.14479454 -0.18315581 -0.014633026 -327.13259 0 592800 -327.13259 -327.13259 6.8925642e-07 -9.2535861e-06 -1.676348e-05 2.8084835e-05 -327.13259 0 592848 -327.13259 -327.13259 -3.3353011e-07 -1.9457956e-06 1.681041e-06 -7.358358e-07 -327.13259 0 Loop time of 0.706492 on 1 procs for 473 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.13098981 -327.132592597 -327.132592597 Force two-norm initial, final = 0.860758 5.69308e-09 Force max component initial, final = 0.599482 2.42408e-09 Final line search alpha, max atom move = 1 2.42408e-09 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56522 | 0.56522 | 0.56522 | 0.0 | 80.00 Neigh | 0.054157 | 0.054157 | 0.054157 | 0.0 | 7.67 Comm | 0.024644 | 0.024644 | 0.024644 | 0.0 | 3.49 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.13 Other | | 0.06141 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19570 ave 19570 max 19570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19570 Ave neighs/atom = 168.707 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592848 -327.17695 -327.17695 -70.981537 402.28069 -309.20572 -306.01958 -327.17695 0 592900 -327.17777 -327.17777 -4.0078576 -16.983117 -2.1432586 7.1028028 -327.17777 0 593000 -327.17781 -327.17781 -3.617263 -5.4997104 1.1606129 -6.5126916 -327.17781 0 593100 -327.17781 -327.17781 2.5051824 0.47051849 3.9085267 3.1365021 -327.17781 0 593200 -327.17781 -327.17781 -1.1859316 -0.70487596 -2.5098987 -0.34302024 -327.17781 0 593300 -327.17781 -327.17781 -0.030788407 0.024175795 -0.087138253 -0.029402762 -327.17781 0 593337 -327.17781 -327.17781 -0.0018942799 0.0014266593 0.00325701 -0.010366509 -327.17781 0 Loop time of 0.750724 on 1 procs for 489 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.176952817 -327.177812877 -327.177812877 Force two-norm initial, final = 0.747284 1.52825e-05 Force max component initial, final = 0.50131 1.29194e-05 Final line search alpha, max atom move = 1 1.29194e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58805 | 0.58805 | 0.58805 | 0.0 | 78.33 Neigh | 0.069853 | 0.069853 | 0.069853 | 0.0 | 9.30 Comm | 0.02725 | 0.02725 | 0.02725 | 0.0 | 3.63 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.13 Other | | 0.06447 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 101 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593337 -327.19396 -327.19396 -8.2963954 353.19479 -304.5104 -73.573579 -327.19396 0 593400 -327.19414 -327.19414 -3.8144526 -4.555661 -0.090027898 -6.7976689 -327.19414 0 593500 -327.19414 -327.19414 -0.12689944 -2.1339974 2.4623505 -0.70905146 -327.19414 0 593600 -327.19414 -327.19414 -0.039213185 -0.43831849 0.11234583 0.20833311 -327.19414 0 593700 -327.19414 -327.19414 0.56728846 1.2068323 0.83457739 -0.33954429 -327.19414 0 593800 -327.19414 -327.19414 0.0057436952 0.048665764 0.0089863093 -0.040420988 -327.19414 0 593890 -327.19414 -327.19414 3.6879456e-05 0.00028857848 0.00010853688 -0.000286477 -327.19414 0 Loop time of 0.784717 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 = -327.193963419 -327.194141453 -327.194141453 Force two-norm initial, final = 0.589826 8.07947e-07 Force max component initial, final = 0.440108 3.59491e-07 Final line search alpha, max atom move = 1 3.59491e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65995 | 0.65995 | 0.65995 | 0.0 | 84.10 Neigh | 0.02613 | 0.02613 | 0.02613 | 0.0 | 3.33 Comm | 0.02581 | 0.02581 | 0.02581 | 0.0 | 3.29 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.14 Other | | 0.07159 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 593890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593890 -327.1742 -327.1742 15.803139 207.9985 -284.88877 124.29969 -327.1742 0 593900 -327.17438 -327.17438 -19.989439 -19.806477 -21.144345 -19.017497 -327.17438 0 594000 -327.17441 -327.17441 -1.8521158 -3.0609555 -6.2170457 3.7216539 -327.17441 0 594100 -327.17441 -327.17441 0.11346365 0.48581672 2.1949278 -2.3403535 -327.17441 0 594200 -327.17441 -327.17441 -0.025241639 -0.21854194 0.15593094 -0.013113922 -327.17441 0 594300 -327.17441 -327.17441 0.1402541 0.03846312 0.39145598 -0.0091568039 -327.17441 0 594400 -327.17441 -327.17441 -0.00086981715 0.0039956541 -0.00061888649 -0.0059862191 -327.17441 0 594500 -327.17441 -327.17441 -0.0011371699 -0.00048575873 -0.00098594862 -0.0019398024 -327.17441 0 594541 -327.17441 -327.17441 -4.7047855e-05 -2.0676674e-05 -9.4913703e-05 -2.5553188e-05 -327.17441 0 Loop time of 0.916197 on 1 procs for 651 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 = -327.174200801 -327.174412205 -327.174412205 Force two-norm initial, final = 0.469348 1.36493e-07 Force max component initial, final = 0.35499 1.18294e-07 Final line search alpha, max atom move = 1 1.18294e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77903 | 0.77903 | 0.77903 | 0.0 | 85.03 Neigh | 0.022048 | 0.022048 | 0.022048 | 0.0 | 2.41 Comm | 0.029686 | 0.029686 | 0.029686 | 0.0 | 3.24 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.0012953 | 0.0012953 | 0.0012953 | 0.0 | 0.14 Other | | 0.08393 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 594541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594541 -327.11287 -327.11287 117.63303 162.2264 -222.43531 413.10801 -327.11287 0 594600 -327.11408 -327.11408 0.18124818 -16.834186 15.495022 1.8829086 -327.11408 0 594700 -327.11411 -327.11411 -1.9731465 -9.3498372 2.9574398 0.47295797 -327.11411 0 594800 -327.11411 -327.11411 0.5947432 0.97350149 0.80889007 0.0018380524 -327.11411 0 594900 -327.11411 -327.11411 0.41141963 0.25946394 0.48157132 0.49322363 -327.11411 0 595000 -327.11411 -327.11411 0.042380349 -0.0095406276 0.13437562 0.0023060556 -327.11411 0 595100 -327.11411 -327.11411 0.00018023424 0.00027272958 0.00015030261 0.00011767053 -327.11411 0 595200 -327.11411 -327.11411 9.1641306e-06 2.8493067e-05 1.077975e-05 -1.1780426e-05 -327.11411 0 595270 -327.11411 -327.11411 3.1437997e-07 -8.0446857e-06 8.2435558e-06 7.4426978e-07 -327.11411 0 Loop time of 1.03208 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.112868851 -327.114106621 -327.114106621 Force two-norm initial, final = 0.637741 1.4429e-08 Force max component initial, final = 0.514768 1.02749e-08 Final line search alpha, max atom move = 1 1.02749e-08 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86825 | 0.86825 | 0.86825 | 0.0 | 84.13 Neigh | 0.033262 | 0.033262 | 0.033262 | 0.0 | 3.22 Comm | 0.034601 | 0.034601 | 0.034601 | 0.0 | 3.35 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0013773 | 0.0013773 | 0.0013773 | 0.0 | 0.13 Other | | 0.09438 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 595270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595270 -327.01348 -327.01348 198.22859 86.438403 -180.92935 689.17672 -327.01348 0 595300 -327.01647 -327.01647 23.844353 43.280664 -28.067975 56.320371 -327.01647 0 595400 -327.01669 -327.01669 -0.508873 -5.6940333 0.65023351 3.5171808 -327.01669 0 595500 -327.0167 -327.0167 1.4368608 -0.60251206 3.7751854 1.1379091 -327.0167 0 595600 -327.0167 -327.0167 -0.29020839 -1.3490106 0.80920796 -0.33082258 -327.0167 0 595700 -327.0167 -327.0167 -0.24558841 0.11279871 -0.71656831 -0.13299563 -327.0167 0 595799 -327.0167 -327.0167 0.024102542 0.071396408 0.00043662195 0.00047459525 -327.0167 0 Loop time of 0.813011 on 1 procs for 529 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 = -327.013484477 -327.016698345 -327.016698345 Force two-norm initial, final = 0.929439 0.000102201 Force max component initial, final = 0.858876 8.89948e-05 Final line search alpha, max atom move = 1 8.89948e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63061 | 0.63061 | 0.63061 | 0.0 | 77.57 Neigh | 0.083078 | 0.083078 | 0.083078 | 0.0 | 10.22 Comm | 0.029534 | 0.029534 | 0.029534 | 0.0 | 3.63 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.12 Other | | 0.06864 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 121 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595799 -326.88392 -326.88392 217.64158 -84.570912 -170.48151 907.97716 -326.88392 0 595800 -326.88423 -326.88423 -153.18116 -151.52433 -161.19882 -146.82034 -326.88423 0 595900 -326.88925 -326.88925 -12.803301 12.686903 -37.803217 -13.293588 -326.88925 0 596000 -326.88939 -326.88939 -1.030237 5.1144333 -10.500728 2.2955838 -326.88939 0 596100 -326.8894 -326.8894 -1.6716376 0.087320599 -3.5565843 -1.5456492 -326.8894 0 596200 -326.8894 -326.8894 -1.2773682 -0.86518695 -1.497712 -1.4692056 -326.8894 0 596300 -326.8894 -326.8894 0.2465968 0.46612706 0.55129899 -0.27763565 -326.8894 0 596400 -326.8894 -326.8894 -0.52381162 -0.25648114 -0.62626286 -0.68869086 -326.8894 0 596500 -326.8894 -326.8894 -0.070209761 -0.081817425 0.014988516 -0.14380037 -326.8894 0 596600 -326.8894 -326.8894 -0.00035069686 -0.022544278 0.019651038 0.0018411489 -326.8894 0 596610 -326.8894 -326.8894 0.0045175729 0.0065606904 0.0032552417 0.0037367868 -326.8894 0 Loop time of 1.2253 on 1 procs for 811 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.883920135 -326.889397446 -326.889397446 Force two-norm initial, final = 1.20214 1.02831e-05 Force max component initial, final = 1.1318 8.18107e-06 Final line search alpha, max atom move = 1 8.18107e-06 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96523 | 0.96523 | 0.96523 | 0.0 | 78.78 Neigh | 0.10894 | 0.10894 | 0.10894 | 0.0 | 8.89 Comm | 0.0441 | 0.0441 | 0.0441 | 0.0 | 3.60 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.02 Modify | 0.0015752 | 0.0015752 | 0.0015752 | 0.0 | 0.13 Other | | 0.1052 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 158 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596610 -326.73658 -326.73658 217.32756 -219.61576 -148.48102 1020.0794 -326.73658 0 596700 -326.74351 -326.74351 -1.1277436 0.94183006 -0.28311909 -4.0419417 -326.74351 0 596800 -326.74356 -326.74356 -2.7075596 1.4149631 -2.047149 -7.490493 -326.74356 0 596900 -326.74356 -326.74356 -1.3312039 -1.3444423 1.8824779 -4.5316474 -326.74356 0 597000 -326.74356 -326.74356 -1.0515652 -1.5709459 -0.64119247 -0.94255715 -326.74356 0 597100 -326.74356 -326.74356 -0.055598268 -0.042708266 -0.12428633 0.00019979534 -326.74356 0 597200 -326.74356 -326.74356 -0.1052303 -0.062602411 -0.2059525 -0.047135974 -326.74356 0 597300 -326.74356 -326.74356 -0.005358075 -0.0046020844 -0.0063029039 -0.0051692365 -326.74356 0 597400 -326.74356 -326.74356 8.1144056e-05 8.0357138e-05 9.42644e-05 6.8810631e-05 -326.74356 0 597500 -326.74356 -326.74356 -8.4112387e-08 -9.0226182e-07 8.3708905e-07 -1.8716439e-07 -326.74356 0 597518 -326.74356 -326.74356 -6.7026252e-09 -3.8289388e-08 1.4417327e-07 -1.2599176e-07 -326.74356 0 Loop time of 1.29661 on 1 procs for 908 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 = -326.736583306 -326.743562944 -326.743562944 Force two-norm initial, final = 1.36775 2.45867e-10 Force max component initial, final = 1.2719 1.79813e-10 Final line search alpha, max atom move = 1 1.79813e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0838 | 1.0838 | 1.0838 | 0.0 | 83.59 Neigh | 0.050448 | 0.050448 | 0.050448 | 0.0 | 3.89 Comm | 0.043237 | 0.043237 | 0.043237 | 0.0 | 3.33 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.02 Modify | 0.0017455 | 0.0017455 | 0.0017455 | 0.0 | 0.13 Other | | 0.1171 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 73 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597518 -326.58172 -326.58172 216.53841 -339.15135 -115.75142 1104.518 -326.58172 0 597600 -326.58939 -326.58939 -1.3069492 9.3785811 -11.542419 -1.7570092 -326.58939 0 597700 -326.58946 -326.58946 2.5633624 5.7593891 1.7248935 0.20580472 -326.58946 0 597800 -326.58946 -326.58946 -0.9323506 -1.608752 -1.1052714 -0.08302839 -326.58946 0 597900 -326.58946 -326.58946 0.11178385 0.63593833 -0.15338748 -0.14719929 -326.58946 0 598000 -326.58946 -326.58946 -0.01189039 -0.019684488 -0.0053723764 -0.010614304 -326.58946 0 598100 -326.58946 -326.58946 -0.0011302623 -0.0074338 0.0076899423 -0.0036469293 -326.58946 0 598136 -326.58946 -326.58946 -2.0787453e-06 7.3235289e-05 -0.0001225864 4.3114879e-05 -326.58946 0 Loop time of 0.918625 on 1 procs for 618 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.581723017 -326.589461513 -326.589461513 Force two-norm initial, final = 1.50424 3.7834e-07 Force max component initial, final = 1.37757 1.52925e-07 Final line search alpha, max atom move = 1 1.52925e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73723 | 0.73723 | 0.73723 | 0.0 | 80.25 Neigh | 0.066792 | 0.066792 | 0.066792 | 0.0 | 7.27 Comm | 0.032471 | 0.032471 | 0.032471 | 0.0 | 3.53 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0011923 | 0.0011923 | 0.0011923 | 0.0 | 0.13 Other | | 0.08075 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 96 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598136 -326.42625 -326.42625 272.5909 -304.48665 -65.99203 1188.2514 -326.42625 0 598200 -326.43415 -326.43415 -15.424717 -61.070539 62.392199 -47.595811 -326.43415 0 598300 -326.43454 -326.43454 -7.4285842 -16.016099 -0.55429227 -5.7153612 -326.43454 0 598400 -326.43456 -326.43456 0.54201859 1.1436966 -0.15304808 0.63540722 -326.43456 0 598500 -326.43456 -326.43456 0.0013184653 -0.0036130308 -0.021955979 0.029524406 -326.43456 0 598600 -326.43456 -326.43456 0.074202267 -0.25150619 0.20969505 0.26441795 -326.43456 0 598700 -326.43456 -326.43456 0.086140388 0.09027113 0.10817827 0.059971767 -326.43456 0 598800 -326.43456 -326.43456 0.01345694 0.027890983 -0.012417589 0.024897425 -326.43456 0 598900 -326.43456 -326.43456 6.8319142e-05 0.00010643411 2.661455e-05 7.1908764e-05 -326.43456 0 599000 -326.43456 -326.43456 2.340405e-09 1.0994176e-08 3.179271e-09 -7.1522322e-09 -326.43456 0 599078 -326.43456 -326.43456 6.4371574e-09 -5.2145387e-10 4.7615892e-09 1.5071337e-08 -326.43456 0 Loop time of 1.39148 on 1 procs for 942 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 = -326.426247497 -326.434561536 -326.434561536 Force two-norm initial, final = 1.58866 2.77685e-11 Force max component initial, final = 1.48238 1.87989e-11 Final line search alpha, max atom move = 1 1.87989e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1232 | 1.1232 | 1.1232 | 0.0 | 80.72 Neigh | 0.094614 | 0.094614 | 0.094614 | 0.0 | 6.80 Comm | 0.048521 | 0.048521 | 0.048521 | 0.0 | 3.49 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.02 Modify | 0.0018203 | 0.0018203 | 0.0018203 | 0.0 | 0.13 Other | | 0.1231 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599078 -326.39468 -326.39468 0.45756965 -5.9163432 -183.49378 190.78283 -326.39468 0 599100 -326.39501 -326.39501 -10.285773 -15.019341 -6.315425 -9.5225512 -326.39501 0 599200 -326.39506 -326.39506 -0.75779038 -7.6440657 1.1944886 4.1762059 -326.39506 0 599300 -326.39506 -326.39506 -0.93181726 -0.098332566 -1.2860572 -1.411062 -326.39506 0 599400 -326.39506 -326.39506 0.7898662 0.71991438 1.0241013 0.62558293 -326.39506 0 599500 -326.39506 -326.39506 -0.027638171 0.059785836 -0.10580366 -0.036896685 -326.39506 0 599598 -326.39506 -326.39506 0.008785378 -0.017029647 0.039000179 0.0043856025 -326.39506 0 Loop time of 0.763718 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.394680144 -326.395062164 -326.395062164 Force two-norm initial, final = 0.342987 6.8945e-05 Force max component initial, final = 0.238085 4.86754e-05 Final line search alpha, max atom move = 1 4.86754e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62836 | 0.62836 | 0.62836 | 0.0 | 82.28 Neigh | 0.040421 | 0.040421 | 0.040421 | 0.0 | 5.29 Comm | 0.025877 | 0.025877 | 0.025877 | 0.0 | 3.39 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.13 Other | | 0.06789 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 58 Dangerous builds = 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 : 599598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599598 -326.23514 -326.23514 237.23349 -318.29745 -105.7175 1135.7154 -326.23514 0 599600 -326.23576 -326.23576 174.35548 292.73466 253.0186 -22.686816 -326.23576 0 599700 -326.24278 -326.24278 -11.978461 -49.414346 8.0208364 5.4581275 -326.24278 0 599800 -326.2428 -326.2428 -2.1603998 -5.2140062 1.1312524 -2.3984457 -326.2428 0 599900 -326.2428 -326.2428 -1.2646422 -2.1759168 -1.0448354 -0.57317428 -326.2428 0 600000 -326.2428 -326.2428 -0.13675183 -0.15067276 -0.060019602 -0.19956311 -326.2428 0 600100 -326.2428 -326.2428 0.058216936 0.31129034 0.17411083 -0.31075036 -326.2428 0 600200 -326.2428 -326.2428 -0.025485428 -0.0018415039 0.012415011 -0.087029792 -326.2428 0 600300 -326.2428 -326.2428 -0.038385897 -0.038220653 -0.037549583 -0.039387457 -326.2428 0 600400 -326.2428 -326.2428 -0.0020671891 -0.0041519362 0.0019022933 -0.0039519245 -326.2428 0 600439 -326.2428 -326.2428 4.1675791e-05 0.00094447102 -9.8535566e-05 -0.00072090808 -326.2428 0 Loop time of 1.21019 on 1 procs for 841 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.23514484 -326.242802403 -326.242802403 Force two-norm initial, final = 1.53319 1.5217e-06 Force max component initial, final = 1.41737 1.17928e-06 Final line search alpha, max atom move = 1 1.17928e-06 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0068 | 1.0068 | 1.0068 | 0.0 | 83.20 Neigh | 0.051546 | 0.051546 | 0.051546 | 0.0 | 4.26 Comm | 0.040529 | 0.040529 | 0.040529 | 0.0 | 3.35 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.03 Modify | 0.001673 | 0.001673 | 0.001673 | 0.0 | 0.14 Other | | 0.1093 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600439 -326.09746 -326.09746 232.37143 -338.25992 -51.924218 1087.2984 -326.09746 0 600500 -326.1039 -326.1039 -6.0118776 -6.2878463 -1.2391126 -10.508674 -326.1039 0 600600 -326.10408 -326.10408 0.29607127 0.39938391 0.32650302 0.16232689 -326.10408 0 600700 -326.10408 -326.10408 -1.381183 -1.692374 -1.1316199 -1.3195553 -326.10408 0 600800 -326.10408 -326.10408 0.046146565 -0.0016300958 0.078165096 0.061904693 -326.10408 0 600900 -326.10408 -326.10408 -0.019223233 -0.13086774 -0.054738247 0.12793628 -326.10408 0 601000 -326.10408 -326.10408 0.016746052 -0.013754086 0.17801102 -0.11401878 -326.10408 0 601100 -326.10408 -326.10408 -0.0034102325 0.0075293081 -0.034862364 0.017102358 -326.10408 0 601200 -326.10408 -326.10408 0.010833051 -0.038893009 0.017803567 0.053588595 -326.10408 0 601300 -326.10408 -326.10408 3.0657052e-05 3.2209207e-05 2.8689479e-05 3.1072471e-05 -326.10408 0 601400 -326.10408 -326.10408 -6.0721016e-07 -4.4402013e-07 -5.1993302e-07 -8.5767732e-07 -326.10408 0 601437 -326.10408 -326.10408 3.1616779e-08 2.1202115e-07 -1.4781678e-07 3.0645965e-08 -326.10408 0 Loop time of 1.43213 on 1 procs for 998 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.097458808 -326.104079968 -326.104079968 Force two-norm initial, final = 1.47139 3.26687e-10 Force max component initial, final = 1.35736 2.64813e-10 Final line search alpha, max atom move = 1 2.64813e-10 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1971 | 1.1971 | 1.1971 | 0.0 | 83.59 Neigh | 0.055999 | 0.055999 | 0.055999 | 0.0 | 3.91 Comm | 0.047505 | 0.047505 | 0.047505 | 0.0 | 3.32 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.02 Modify | 0.0019276 | 0.0019276 | 0.0019276 | 0.0 | 0.13 Other | | 0.1293 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 601437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601437 -325.97849 -325.97849 200.54376 -315.56178 -39.149728 956.34279 -325.97849 0 601500 -325.98343 -325.98343 7.3457673 29.714122 -49.824173 42.147354 -325.98343 0 601600 -325.98354 -325.98354 5.1947549 3.2251545 12.734853 -0.37574307 -325.98354 0 601700 -325.98354 -325.98354 0.49850364 0.68605225 -0.75077884 1.5602375 -325.98354 0 601800 -325.98354 -325.98354 -4.1579666 -6.158489 -4.9583467 -1.357064 -325.98354 0 601900 -325.98354 -325.98354 0.53773343 0.037533258 1.1884328 0.38723429 -325.98354 0 602000 -325.98354 -325.98354 0.0032388302 0.012393892 0.0081210131 -0.010798414 -325.98354 0 602057 -325.98354 -325.98354 -0.0028548689 -0.0051141645 0.0013577641 -0.0048082065 -325.98354 0 Loop time of 0.930621 on 1 procs for 620 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 = -325.97849112 -325.983538655 -325.983538655 Force two-norm initial, final = 1.29995 9.34698e-06 Force max component initial, final = 1.19423 6.3891e-06 Final line search alpha, max atom move = 1 6.3891e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74811 | 0.74811 | 0.74811 | 0.0 | 80.39 Neigh | 0.06759 | 0.06759 | 0.06759 | 0.0 | 7.26 Comm | 0.032466 | 0.032466 | 0.032466 | 0.0 | 3.49 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.13 Other | | 0.08104 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 97 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602057 -325.87941 -325.87941 182.18651 -242.94942 -18.234365 807.74331 -325.87941 0 602100 -325.88285 -325.88285 -13.102604 37.820989 -69.957269 -7.1715309 -325.88285 0 602200 -325.88298 -325.88298 -0.22375116 -1.0724798 -1.2264075 1.6276338 -325.88298 0 602300 -325.88298 -325.88298 3.3319192 8.3125735 2.6435074 -0.96032327 -325.88298 0 602400 -325.88298 -325.88298 0.042284929 0.056782899 0.042486784 0.027585105 -325.88298 0 602500 -325.88298 -325.88298 -0.0049484948 -0.0081764623 0.005000249 -0.011669271 -325.88298 0 602600 -325.88298 -325.88298 -2.9507285e-05 -2.1094489e-05 -3.3919359e-05 -3.3508007e-05 -325.88298 0 602625 -325.88298 -325.88298 9.9789984e-07 6.5239574e-07 7.79817e-07 1.5614868e-06 -325.88298 0 Loop time of 0.838023 on 1 procs for 568 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.879414469 -325.882981651 -325.882981651 Force two-norm initial, final = 1.08853 1.28896e-08 Force max component initial, final = 1.00894 3.04868e-09 Final line search alpha, max atom move = 1 3.04868e-09 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68263 | 0.68263 | 0.68263 | 0.0 | 81.46 Neigh | 0.051741 | 0.051741 | 0.051741 | 0.0 | 6.17 Comm | 0.028626 | 0.028626 | 0.028626 | 0.0 | 3.42 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.13 Other | | 0.07378 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602625 -325.80228 -325.80228 108.53271 -220.89796 -33.503905 580 -325.80228 0 602700 -325.80427 -325.80427 -11.812264 5.1587106 -50.873986 10.278483 -325.80427 0 602800 -325.8043 -325.8043 1.0510604 -1.8262868 3.2600066 1.7194616 -325.8043 0 602900 -325.8043 -325.8043 -0.083310775 -0.052979556 -0.031473945 -0.16547883 -325.8043 0 603000 -325.8043 -325.8043 0.069813469 0.079079738 0.047583615 0.082777055 -325.8043 0 603100 -325.8043 -325.8043 -0.00059893849 -0.0071649564 0.0047945635 0.00057357744 -325.8043 0 603200 -325.8043 -325.8043 -0.0011999838 -8.3587917e-05 -0.00066313128 -0.0028532321 -325.8043 0 603300 -325.8043 -325.8043 -2.2561003e-06 0.00010332272 -4.3857059e-05 -6.6233966e-05 -325.8043 0 603400 -325.8043 -325.8043 6.0228479e-08 5.8813194e-08 7.4930312e-08 4.694193e-08 -325.8043 0 603489 -325.8043 -325.8043 2.4061632e-08 2.1453235e-08 6.8614659e-08 -1.7882999e-08 -325.8043 0 Loop time of 1.24163 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.802282158 -325.80430243 -325.80430243 Force two-norm initial, final = 0.80401 9.70979e-11 Force max component initial, final = 0.724647 8.5737e-11 Final line search alpha, max atom move = 1 8.5737e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0408 | 1.0408 | 1.0408 | 0.0 | 83.83 Neigh | 0.0449 | 0.0449 | 0.0449 | 0.0 | 3.62 Comm | 0.04103 | 0.04103 | 0.04103 | 0.0 | 3.30 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.001657 | 0.001657 | 0.001657 | 0.0 | 0.13 Other | | 0.113 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 64 Dangerous builds = 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 : 603489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603489 -325.74792 -325.74792 66.109714 -165.46649 -30.010312 393.80595 -325.74792 0 603500 -325.74871 -325.74871 -8.1497488 -12.977631 -13.905109 2.4334937 -325.74871 0 603600 -325.74888 -325.74888 0.78146964 -6.0256899 2.538171 5.8319278 -325.74888 0 603700 -325.74888 -325.74888 -0.63129415 -1.401706 -0.13721014 -0.35496628 -325.74888 0 603800 -325.74888 -325.74888 0.026811628 0.17420434 -0.11770731 0.023937855 -325.74888 0 603900 -325.74888 -325.74888 -0.0072886957 -0.050122885 0.0056732978 0.0225835 -325.74888 0 603905 -325.74888 -325.74888 0.02122697 0.028246964 0.0096544727 0.025779474 -325.74888 0 Loop time of 0.618688 on 1 procs for 416 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.747920037 -325.748877033 -325.748877033 Force two-norm initial, final = 0.554405 5.10755e-05 Force max component initial, final = 0.492096 3.53034e-05 Final line search alpha, max atom move = 1 3.53034e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50048 | 0.50048 | 0.50048 | 0.0 | 80.89 Neigh | 0.041816 | 0.041816 | 0.041816 | 0.0 | 6.76 Comm | 0.021336 | 0.021336 | 0.021336 | 0.0 | 3.45 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.13 Other | | 0.05411 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 603905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603905 -325.71707 -325.71707 56.450606 -78.966528 -6.3488775 254.66722 -325.71707 0 604000 -325.71744 -325.71744 -1.0524314 5.6905917 3.0427231 -11.890609 -325.71744 0 604100 -325.71744 -325.71744 0.53953453 -0.031244213 0.74524894 0.90459886 -325.71744 0 604200 -325.71744 -325.71744 0.062884434 0.12391566 0.022476348 0.042261291 -325.71744 0 604300 -325.71744 -325.71744 0.029319087 0.036501874 0.028963817 0.02249157 -325.71744 0 604400 -325.71744 -325.71744 8.1251169e-06 2.7015369e-05 -1.5076105e-05 1.2436086e-05 -325.71744 0 604500 -325.71744 -325.71744 9.1437454e-07 -1.2009863e-06 2.6190261e-06 1.3250838e-06 -325.71744 0 604503 -325.71744 -325.71744 -7.6658889e-07 2.2830363e-06 -5.7832635e-06 1.2004605e-06 -325.71744 0 Loop time of 0.868024 on 1 procs for 598 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 = -325.717069988 -325.717440938 -325.717440938 Force two-norm initial, final = 0.344471 7.95222e-09 Force max component initial, final = 0.318263 7.22792e-09 Final line search alpha, max atom move = 1 7.22792e-09 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72306 | 0.72306 | 0.72306 | 0.0 | 83.30 Neigh | 0.033618 | 0.033618 | 0.033618 | 0.0 | 3.87 Comm | 0.031974 | 0.031974 | 0.031974 | 0.0 | 3.68 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.001173 | 0.001173 | 0.001173 | 0.0 | 0.14 Other | | 0.07801 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 48 Dangerous builds = 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 : 604503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604503 -325.70958 -325.70958 14.005106 -17.397544 -3.8372543 63.250116 -325.70958 0 604600 -325.70961 -325.70961 -0.48660088 -0.81996256 -0.12728244 -0.51255764 -325.70961 0 604700 -325.70961 -325.70961 0.025136304 -0.13722796 0.13300006 0.079636813 -325.70961 0 604800 -325.70961 -325.70961 0.16207328 0.11946944 0.23291902 0.13383137 -325.70961 0 604900 -325.70961 -325.70961 -0.0027430411 -0.0021089362 -0.0037897221 -0.0023304649 -325.70961 0 604980 -325.70961 -325.70961 -1.0978917e-06 -5.9120576e-06 -7.6439334e-06 1.0262316e-05 -325.70961 0 Loop time of 0.667386 on 1 procs for 477 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.709576142 -325.709613946 -325.709613946 Force two-norm initial, final = 0.0866748 3.60955e-08 Force max component initial, final = 0.0790513 1.2826e-08 Final line search alpha, max atom move = 1 1.2826e-08 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5744 | 0.5744 | 0.5744 | 0.0 | 86.07 Neigh | 0.0083973 | 0.0083973 | 0.0083973 | 0.0 | 1.26 Comm | 0.021393 | 0.021393 | 0.021393 | 0.0 | 3.21 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.14 Other | | 0.06215 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604980 -325.72535 -325.72535 -28.006905 43.837574 -1.5217187 -126.33657 -325.72535 0 605000 -325.72544 -325.72544 -12.328736 -22.74743 -3.2688876 -10.969889 -325.72544 0 605100 -325.72546 -325.72546 -0.40202264 -0.26440735 -0.20342758 -0.73823298 -325.72546 0 605200 -325.72546 -325.72546 0.039717576 0.0093902508 0.073611892 0.036150584 -325.72546 0 605300 -325.72546 -325.72546 -0.0017167967 -0.032948572 -0.014585649 0.042383831 -325.72546 0 605323 -325.72546 -325.72546 0.0028671011 0.00065981705 0.0036090335 0.0043324528 -325.72546 0 Loop time of 0.496347 on 1 procs for 343 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 = -325.72535126 -325.725455801 -325.725455801 Force two-norm initial, final = 0.173245 7.31035e-06 Force max component initial, final = 0.157901 5.41494e-06 Final line search alpha, max atom move = 1 5.41494e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41239 | 0.41239 | 0.41239 | 0.0 | 83.08 Neigh | 0.022328 | 0.022328 | 0.022328 | 0.0 | 4.50 Comm | 0.016581 | 0.016581 | 0.016581 | 0.0 | 3.34 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.13 Other | | 0.04429 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605323 -325.76426 -325.76426 -69.006264 102.98179 1.1566562 -311.15724 -325.76426 0 605400 -325.7648 -325.7648 1.2288101 -7.2524266 11.222222 -0.28336484 -325.7648 0 605500 -325.76482 -325.76482 -0.40374784 0.56866861 -1.6802098 -0.099702373 -325.76482 0 605600 -325.76482 -325.76482 0.32219926 1.0444777 -0.51122933 0.4333494 -325.76482 0 605700 -325.76482 -325.76482 0.043696195 0.0071356883 0.11693847 0.0070144292 -325.76482 0 605800 -325.76482 -325.76482 -0.021389293 0.045771415 0.015944208 -0.1258835 -325.76482 0 605900 -325.76482 -325.76482 -0.007954782 0.011111363 0.055998341 -0.09097405 -325.76482 0 606000 -325.76482 -325.76482 0.011906473 0.0024743 0.014713313 0.018531807 -325.76482 0 606100 -325.76482 -325.76482 2.3656522e-05 -0.00040678267 -0.00048464949 0.00096240172 -325.76482 0 606200 -325.76482 -325.76482 -1.8414214e-07 -9.8218402e-08 -2.7607933e-07 -1.7812868e-07 -325.76482 0 606300 -325.76482 -325.76482 -7.0332509e-10 -5.0156465e-10 4.3887601e-11 -1.6522982e-09 -325.76482 0 606309 -325.76482 -325.76482 -3.3699029e-08 -4.0941573e-08 -4.304342e-08 -1.7112094e-08 -325.76482 0 Loop time of 1.41083 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 = -325.764259133 -325.764820804 -325.764820804 Force two-norm initial, final = 0.422906 7.75042e-11 Force max component initial, final = 0.388883 5.37915e-11 Final line search alpha, max atom move = 1 5.37915e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1851 | 1.1851 | 1.1851 | 0.0 | 84.00 Neigh | 0.048949 | 0.048949 | 0.048949 | 0.0 | 3.47 Comm | 0.046204 | 0.046204 | 0.046204 | 0.0 | 3.27 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.02 Modify | 0.0019138 | 0.0019138 | 0.0019138 | 0.0 | 0.14 Other | | 0.1284 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 70 Dangerous builds = 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 : 606309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606309 -325.82665 -325.82665 -76.195364 199.00964 10.907578 -438.50331 -325.82665 0 606400 -325.82788 -325.82788 3.2338736 7.2786947 4.8657117 -2.4427857 -325.82788 0 606500 -325.82788 -325.82788 0.27920048 1.001246 -0.50166186 0.33801727 -325.82788 0 606600 -325.82788 -325.82788 -0.0019791022 -0.0046895145 0.02166749 -0.022915282 -325.82788 0 606700 -325.82788 -325.82788 0.0097470888 0.010218034 0.0088800305 0.010143202 -325.82788 0 606800 -325.82788 -325.82788 0.00084101355 0.00059795648 0.00083083773 0.0010942464 -325.82788 0 606900 -325.82788 -325.82788 1.1286007e-05 1.0030105e-05 7.3576062e-06 1.647031e-05 -325.82788 0 607000 -325.82788 -325.82788 -5.1383452e-07 -3.7548885e-07 -7.0797928e-07 -4.5803542e-07 -325.82788 0 607018 -325.82788 -325.82788 -2.0447241e-09 -1.0102759e-08 4.588473e-08 -4.1916143e-08 -325.82788 0 Loop time of 1.01217 on 1 procs for 709 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.826651743 -325.827881936 -325.827881936 Force two-norm initial, final = 0.622705 1.14166e-10 Force max component initial, final = 0.547984 5.73363e-11 Final line search alpha, max atom move = 1 5.73363e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85194 | 0.85194 | 0.85194 | 0.0 | 84.17 Neigh | 0.034215 | 0.034215 | 0.034215 | 0.0 | 3.38 Comm | 0.032989 | 0.032989 | 0.032989 | 0.0 | 3.26 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.0013463 | 0.0013463 | 0.0013463 | 0.0 | 0.13 Other | | 0.09148 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 48 Dangerous builds = 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 : 607018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607018 -325.91167 -325.91167 -114.95315 246.34276 15.587883 -606.7901 -325.91167 0 607100 -325.91397 -325.91397 11.411833 0.3297748 39.539078 -5.6333536 -325.91397 0 607200 -325.91401 -325.91401 -1.0502895 -2.0834662 -0.71287079 -0.35453156 -325.91401 0 607300 -325.91402 -325.91402 -1.200409 -2.3271209 -1.4448473 0.17074119 -325.91402 0 607400 -325.91402 -325.91402 0.67610831 0.41672816 0.73517095 0.87642583 -325.91402 0 607500 -325.91402 -325.91402 0.012139881 0.010760492 0.0075611492 0.018098001 -325.91402 0 607600 -325.91402 -325.91402 0.0072545167 0.020298129 -0.0010373197 0.0025027403 -325.91402 0 607700 -325.91402 -325.91402 0.0021122484 0.00067255323 0.002545953 0.0031182389 -325.91402 0 607800 -325.91402 -325.91402 -5.9278905e-08 -2.4343093e-06 1.5228203e-06 7.3365234e-07 -325.91402 0 607900 -325.91402 -325.91402 -4.115311e-09 -2.2251399e-10 -4.9391641e-09 -7.1842549e-09 -325.91402 0 607988 -325.91402 -325.91402 -1.4160852e-09 -3.0597479e-09 -1.2093804e-10 -1.0675695e-09 -325.91402 0 Loop time of 1.40536 on 1 procs for 970 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.91167112 -325.91401814 -325.91401814 Force two-norm initial, final = 0.846593 5.59712e-12 Force max component initial, final = 0.758195 3.82205e-12 Final line search alpha, max atom move = 1 3.82205e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1614 | 1.1614 | 1.1614 | 0.0 | 82.64 Neigh | 0.069901 | 0.069901 | 0.069901 | 0.0 | 4.97 Comm | 0.046953 | 0.046953 | 0.046953 | 0.0 | 3.34 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0018373 | 0.0018373 | 0.0018373 | 0.0 | 0.13 Other | | 0.1251 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607988 -326.0183 -326.0183 -150.49334 289.55054 18.745778 -759.77632 -326.0183 0 608000 -326.02119 -326.02119 -94.733379 -169.15891 -5.1200712 -109.92116 -326.02119 0 608100 -326.02193 -326.02193 -5.5791633 0.19217271 1.2618625 -18.191525 -326.02193 0 608200 -326.02193 -326.02193 1.337226 -0.41084436 3.9166953 0.50582707 -326.02193 0 608300 -326.02193 -326.02193 0.0073558594 0.035749122 0.020596856 -0.034278401 -326.02193 0 608400 -326.02193 -326.02193 -0.18256386 0.084331226 0.16522487 -0.79724768 -326.02193 0 608500 -326.02193 -326.02193 -0.0016702195 0.00052323957 -0.00060694866 -0.0049269495 -326.02193 0 608521 -326.02193 -326.02193 -0.0030452751 0.00053301204 -0.0045023372 -0.0051665 -326.02193 0 Loop time of 0.805786 on 1 procs for 533 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 = -326.018297958 -326.021934741 -326.021934741 Force two-norm initial, final = 1.05063 8.84366e-06 Force max component initial, final = 0.949186 6.45506e-06 Final line search alpha, max atom move = 1 6.45506e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64113 | 0.64113 | 0.64113 | 0.0 | 79.57 Neigh | 0.065776 | 0.065776 | 0.065776 | 0.0 | 8.16 Comm | 0.028338 | 0.028338 | 0.028338 | 0.0 | 3.52 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.13 Other | | 0.06936 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608521 -326.14477 -326.14477 -148.18523 382.00092 49.987641 -876.54424 -326.14477 0 608600 -326.14978 -326.14978 6.1064884 29.51327 -9.7866136 -1.4071915 -326.14978 0 608700 -326.14991 -326.14991 -2.1248191 -1.7219405 -3.9062163 -0.74630063 -326.14991 0 608800 -326.14992 -326.14992 0.60850827 0.65664645 1.9779866 -0.8091082 -326.14992 0 608900 -326.14992 -326.14992 -0.23278058 -0.44713572 -0.015946126 -0.23525991 -326.14992 0 609000 -326.14992 -326.14992 0.00013561486 -0.00015161207 0.00043639255 0.0001220641 -326.14992 0 609084 -326.14992 -326.14992 2.5105854e-06 -3.4048118e-06 3.8901671e-05 -2.7965104e-05 -326.14992 0 Loop time of 0.904481 on 1 procs for 563 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 = -326.144770846 -326.149916623 -326.149916623 Force two-norm initial, final = 1.23508 1.37851e-07 Force max component initial, final = 1.09482 4.85784e-08 Final line search alpha, max atom move = 1 4.85784e-08 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69406 | 0.69406 | 0.69406 | 0.0 | 76.74 Neigh | 0.10196 | 0.10196 | 0.10196 | 0.0 | 11.27 Comm | 0.033049 | 0.033049 | 0.033049 | 0.0 | 3.65 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.12 Other | | 0.07416 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 146 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609084 -326.28902 -326.28902 -191.99634 361.10567 52.129928 -989.22463 -326.28902 0 609100 -326.29414 -326.29414 -135.46074 -189.94591 -61.443903 -154.9924 -326.29414 0 609200 -326.29539 -326.29539 -4.9671732 -10.119832 -0.66002278 -4.1216644 -326.29539 0 609300 -326.29541 -326.29541 0.46900245 1.7232382 -0.66354813 0.34731729 -326.29541 0 609400 -326.29542 -326.29542 -0.098266863 -0.19588606 -0.10439102 0.0054764887 -326.29542 0 609500 -326.29542 -326.29542 -0.020812281 0.025683369 -0.081924619 -0.0061955939 -326.29542 0 609600 -326.29542 -326.29542 -0.019142825 -0.0083118089 0.0048045316 -0.053921199 -326.29542 0 609667 -326.29542 -326.29542 0.0026860722 0.0021161717 0.0024997087 0.0034423363 -326.29542 0 Loop time of 0.880778 on 1 procs for 583 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.289016287 -326.295415712 -326.295415712 Force two-norm initial, final = 1.36211 7.7699e-06 Force max component initial, final = 1.23521 4.29897e-06 Final line search alpha, max atom move = 1 4.29897e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70001 | 0.70001 | 0.70001 | 0.0 | 79.48 Neigh | 0.072818 | 0.072818 | 0.072818 | 0.0 | 8.27 Comm | 0.031203 | 0.031203 | 0.031203 | 0.0 | 3.54 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.0011764 | 0.0011764 | 0.0011764 | 0.0 | 0.13 Other | | 0.0754 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609667 -326.44444 -326.44444 -257.03776 280.39956 58.712378 -1110.2252 -326.44444 0 609700 -326.45182 -326.45182 1.3279715 -7.5223721 17.869202 -6.3629151 -326.45182 0 609800 -326.45231 -326.45231 -1.0249114 -4.3487221 0.91178381 0.36220413 -326.45231 0 609900 -326.45231 -326.45231 -1.79258 1.6335694 -7.2377086 0.22639935 -326.45231 0 610000 -326.45231 -326.45231 0.77896933 -1.09177 1.7217751 1.7069029 -326.45231 0 610100 -326.45231 -326.45231 -0.36956234 -1.1062306 -0.85871765 0.85626126 -326.45231 0 610200 -326.45231 -326.45231 0.021587895 -0.088226641 0.39775828 -0.24476795 -326.45231 0 610300 -326.45231 -326.45231 0.30973395 0.59703495 0.22747182 0.10469508 -326.45231 0 610400 -326.45231 -326.45231 0.026203788 0.02365329 0.10491227 -0.049954191 -326.45231 0 610500 -326.45231 -326.45231 -0.00418829 -0.0016045965 -0.00253094 -0.0084293335 -326.45231 0 610585 -326.45231 -326.45231 7.4925317e-05 -0.00016987342 -0.00064022401 0.0010348734 -326.45231 0 Loop time of 1.31419 on 1 procs for 918 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 = -326.444443055 -326.452313962 -326.452313962 Force two-norm initial, final = 1.48133 1.55629e-06 Force max component initial, final = 1.38591 1.29203e-06 Final line search alpha, max atom move = 1 1.29203e-06 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1008 | 1.1008 | 1.1008 | 0.0 | 83.76 Neigh | 0.04864 | 0.04864 | 0.04864 | 0.0 | 3.70 Comm | 0.043615 | 0.043615 | 0.043615 | 0.0 | 3.32 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.02 Modify | 0.0017819 | 0.0017819 | 0.0017819 | 0.0 | 0.14 Other | | 0.1191 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 70 Dangerous builds = 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 : 610585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610585 -326.60588 -326.60588 -244.41762 298.09725 91.950245 -1123.3004 -326.60588 0 610600 -326.61302 -326.61302 70.122951 191.05036 4.3789265 14.939571 -326.61302 0 610700 -326.61441 -326.61441 -2.2101536 -0.51385646 -3.7300764 -2.3865281 -326.61441 0 610800 -326.61442 -326.61442 0.34922994 0.63199526 1.6480441 -1.2323495 -326.61442 0 610900 -326.61443 -326.61443 -1.330397 -0.26797264 -2.9853382 -0.73788024 -326.61443 0 611000 -326.61443 -326.61443 -1.9714185 -0.9376711 -3.7381238 -1.2384606 -326.61443 0 611100 -326.61443 -326.61443 -0.32071084 -0.15802506 -0.47846079 -0.32564666 -326.61443 0 611200 -326.61443 -326.61443 0.0020371324 0.085907224 -0.023725464 -0.056070362 -326.61443 0 611300 -326.61443 -326.61443 -0.007949253 -0.002826786 -0.014284373 -0.0067366002 -326.61443 0 611337 -326.61443 -326.61443 0.00096199802 0.0023533436 0.0038925602 -0.0033599098 -326.61443 0 Loop time of 1.11252 on 1 procs for 752 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.605880134 -326.614426278 -326.614426278 Force two-norm initial, final = 1.50654 1.94724e-05 Force max component initial, final = 1.40175 4.85586e-06 Final line search alpha, max atom move = 1 4.85586e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90685 | 0.90685 | 0.90685 | 0.0 | 81.51 Neigh | 0.066957 | 0.066957 | 0.066957 | 0.0 | 6.02 Comm | 0.038628 | 0.038628 | 0.038628 | 0.0 | 3.47 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.001478 | 0.001478 | 0.001478 | 0.0 | 0.13 Other | | 0.09838 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611337 -326.76789 -326.76789 -224.94366 285.52688 131.06304 -1091.4209 -326.76789 0 611400 -326.7759 -326.7759 -40.62204 39.273768 -141.26285 -19.877039 -326.7759 0 611500 -326.77613 -326.77613 10.764224 14.946257 7.2212287 10.125185 -326.77613 0 611600 -326.77613 -326.77613 -0.022455062 -0.059899632 -0.066736812 0.059271257 -326.77613 0 611700 -326.77613 -326.77613 -0.006592992 0.02521981 -0.017035413 -0.027963373 -326.77613 0 611800 -326.77613 -326.77613 -0.0030718365 -0.0019829779 -0.0034253284 -0.0038072033 -326.77613 0 611900 -326.77613 -326.77613 -2.2338487e-08 5.1490278e-07 -6.1870356e-07 3.6785322e-08 -326.77613 0 611978 -326.77613 -326.77613 -6.3292798e-09 -5.8528697e-09 -7.4906143e-09 -5.6443554e-09 -326.77613 0 Loop time of 0.947046 on 1 procs for 641 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.767892235 -326.776129675 -326.776129675 Force two-norm initial, final = 1.46796 1.61729e-11 Force max component initial, final = 1.36146 9.34106e-12 Final line search alpha, max atom move = 1 9.34106e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76972 | 0.76972 | 0.76972 | 0.0 | 81.28 Neigh | 0.059642 | 0.059642 | 0.059642 | 0.0 | 6.30 Comm | 0.032574 | 0.032574 | 0.032574 | 0.0 | 3.44 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.0012395 | 0.0012395 | 0.0012395 | 0.0 | 0.13 Other | | 0.08369 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611978 -326.92138 -326.92138 -311.21122 0.50890196 147.62383 -1081.7664 -326.92138 0 612000 -326.92823 -326.92823 1.0611625 38.172901 -34.578601 -0.41081289 -326.92823 0 612100 -326.92904 -326.92904 -15.7088 -5.4126047 -21.265403 -20.448392 -326.92904 0 612200 -326.92906 -326.92906 0.40057723 -4.7557004 3.8477206 2.1097115 -326.92906 0 612300 -326.92906 -326.92906 -0.37300562 -0.99716242 -0.14705684 0.025202385 -326.92906 0 612400 -326.92906 -326.92906 -0.20773238 -0.38438559 -0.12273741 -0.11607414 -326.92906 0 612500 -326.92906 -326.92906 -0.00019676264 -0.0001002602 0.00093805182 -0.0014280795 -326.92906 0 612600 -326.92906 -326.92906 -9.0403929e-05 0.00011079732 -0.00022566954 -0.00015633957 -326.92906 0 612624 -326.92906 -326.92906 -1.4376484e-05 -0.00053954004 -6.1990341e-05 0.00055840093 -326.92906 0 Loop time of 0.96262 on 1 procs for 646 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.921377785 -326.929058894 -326.929058894 Force two-norm initial, final = 1.41121 9.72868e-07 Force max component initial, final = 1.34898 6.96435e-07 Final line search alpha, max atom move = 1 6.96435e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77506 | 0.77506 | 0.77506 | 0.0 | 80.52 Neigh | 0.06939 | 0.06939 | 0.06939 | 0.0 | 7.21 Comm | 0.033373 | 0.033373 | 0.033373 | 0.0 | 3.47 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0012357 | 0.0012357 | 0.0012357 | 0.0 | 0.13 Other | | 0.08338 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612624 -327.05624 -327.05624 -262.89725 -55.166146 193.0601 -926.58569 -327.05624 0 612700 -327.06187 -327.06187 -38.399421 0.73175989 -70.203 -45.727023 -327.06187 0 612800 -327.06195 -327.06195 -0.98008036 -2.5145774 -0.25040642 -0.17525728 -327.06195 0 612900 -327.06196 -327.06196 0.90650316 0.97109134 1.8948155 -0.1463974 -327.06196 0 613000 -327.06196 -327.06196 -1.6592152 -3.8329152 0.23604914 -1.3807796 -327.06196 0 613100 -327.06196 -327.06196 -0.24280113 -0.54592713 -0.23396097 0.051484699 -327.06196 0 613200 -327.06196 -327.06196 -0.11713023 -0.2007518 -0.14847691 -0.0021620033 -327.06196 0 613300 -327.06196 -327.06196 -0.0016815068 -0.0045860103 -0.0007675325 0.00030902239 -327.06196 0 613400 -327.06196 -327.06196 -0.00033833684 -0.00047080445 -0.00038902928 -0.0001551768 -327.06196 0 613475 -327.06196 -327.06196 5.0297958e-05 6.003071e-05 5.4881094e-05 3.5982069e-05 -327.06196 0 Loop time of 1.23998 on 1 procs for 851 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.056239714 -327.061955893 -327.061955893 Force two-norm initial, final = 1.22428 1.11007e-07 Force max component initial, final = 1.15506 7.48071e-08 Final line search alpha, max atom move = 1 7.48071e-08 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0216 | 1.0216 | 1.0216 | 0.0 | 82.39 Neigh | 0.065127 | 0.065127 | 0.065127 | 0.0 | 5.25 Comm | 0.041624 | 0.041624 | 0.041624 | 0.0 | 3.36 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.02 Modify | 0.0016418 | 0.0016418 | 0.0016418 | 0.0 | 0.13 Other | | 0.1097 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613475 -327.16099 -327.16099 -181.68808 -124.41256 248.45033 -669.10201 -327.16099 0 613500 -327.16388 -327.16388 -6.5960157 -0.34580197 -37.660049 18.217804 -327.16388 0 613600 -327.16418 -327.16418 -0.57337058 -1.0024123 0.64501323 -1.3627127 -327.16418 0 613700 -327.16418 -327.16418 -0.95282016 -1.1409989 -1.096683 -0.62077857 -327.16418 0 613800 -327.16418 -327.16418 -0.082413605 -0.1340984 -0.01851698 -0.094625436 -327.16418 0 613900 -327.16418 -327.16418 -0.0026052384 0.00075591657 0.00084137621 -0.0094130079 -327.16418 0 614000 -327.16418 -327.16418 5.0550203e-05 1.2052401e-05 7.9488738e-05 6.0109469e-05 -327.16418 0 614100 -327.16418 -327.16418 5.3860682e-07 -9.3369808e-07 -8.5079198e-07 3.4003105e-06 -327.16418 0 614142 -327.16418 -327.16418 2.0168851e-06 2.7078306e-06 5.7590678e-06 -2.4162431e-06 -327.16418 0 Loop time of 0.965522 on 1 procs for 667 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.160989436 -327.164181647 -327.164181647 Force two-norm initial, final = 0.934953 8.50671e-09 Force max component initial, final = 0.83384 7.17446e-09 Final line search alpha, max atom move = 1 7.17446e-09 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80152 | 0.80152 | 0.80152 | 0.0 | 83.01 Neigh | 0.044536 | 0.044536 | 0.044536 | 0.0 | 4.61 Comm | 0.032064 | 0.032064 | 0.032064 | 0.0 | 3.32 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.0012734 | 0.0012734 | 0.0012734 | 0.0 | 0.13 Other | | 0.08591 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 64 Dangerous builds = 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 : 614142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614142 -327.22654 -327.22654 -137.74491 -224.99084 233.68122 -421.92512 -327.22654 0 614200 -327.22783 -327.22783 -8.2585439 -21.04587 8.8129342 -12.542695 -327.22783 0 614300 -327.22786 -327.22786 -4.3200296 -5.1254209 -6.5900532 -1.2446146 -327.22786 0 614400 -327.22786 -327.22786 0.74482309 0.34669936 1.1107741 0.77699585 -327.22786 0 614500 -327.22786 -327.22786 -0.00039363243 -0.0035171582 0.031772069 -0.029435808 -327.22786 0 614600 -327.22786 -327.22786 -0.0086193403 -0.014460199 -0.015068624 0.0036708021 -327.22786 0 614700 -327.22786 -327.22786 -0.003818321 -0.0061470631 -0.0083126834 0.0030047836 -327.22786 0 614800 -327.22786 -327.22786 -0.00038950674 -0.00031289218 -0.00068806452 -0.00016756352 -327.22786 0 614900 -327.22786 -327.22786 -5.3189344e-06 -1.1158727e-06 -6.5010761e-06 -8.3398545e-06 -327.22786 0 615000 -327.22786 -327.22786 -3.819796e-09 -2.8177793e-09 -4.3160783e-09 -4.3255304e-09 -327.22786 0 615018 -327.22786 -327.22786 -1.9616744e-09 -2.4119373e-09 -4.8988787e-09 1.4257929e-09 -327.22786 0 Loop time of 1.27196 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.226536389 -327.227862879 -327.227862879 Force two-norm initial, final = 0.681117 7.68602e-12 Force max component initial, final = 0.525703 6.10187e-12 Final line search alpha, max atom move = 1 6.10187e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0641 | 1.0641 | 1.0641 | 0.0 | 83.66 Neigh | 0.048824 | 0.048824 | 0.048824 | 0.0 | 3.84 Comm | 0.042774 | 0.042774 | 0.042774 | 0.0 | 3.36 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.02 Modify | 0.0016878 | 0.0016878 | 0.0016878 | 0.0 | 0.13 Other | | 0.1143 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615018 -327.25105 -327.25105 -22.851314 -260.91448 331.6787 -139.31816 -327.25105 0 615100 -327.2513 -327.2513 6.9027231 -0.74231554 16.047201 5.4032833 -327.2513 0 615200 -327.25131 -327.25131 0.094907897 0.69457942 -0.58665173 0.176796 -327.25131 0 615300 -327.25131 -327.25131 -0.58825223 -0.69971737 -1.1877652 0.12272584 -327.25131 0 615400 -327.25131 -327.25131 0.02009976 0.10645078 -0.14564242 0.099490925 -327.25131 0 615500 -327.25131 -327.25131 0.0094519937 0.017500288 0.0032844076 0.0075712852 -327.25131 0 615600 -327.25131 -327.25131 0.00052817613 0.00051159464 0.00037825844 0.00069467532 -327.25131 0 615700 -327.25131 -327.25131 8.0661642e-06 4.3784553e-06 1.1467456e-05 8.3525814e-06 -327.25131 0 615800 -327.25131 -327.25131 2.1325509e-08 6.3858598e-08 8.8463595e-08 -8.8345666e-08 -327.25131 0 615852 -327.25131 -327.25131 8.3885552e-09 2.9325347e-08 9.2868664e-09 -1.3446548e-08 -327.25131 0 Loop time of 1.18657 on 1 procs for 834 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 = -327.251047389 -327.251306682 -327.251306682 Force two-norm initial, final = 0.556693 4.66976e-11 Force max component initial, final = 0.4132 3.65393e-11 Final line search alpha, max atom move = 1 3.65393e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0112 | 1.0112 | 1.0112 | 0.0 | 85.22 Neigh | 0.025867 | 0.025867 | 0.025867 | 0.0 | 2.18 Comm | 0.03882 | 0.03882 | 0.03882 | 0.0 | 3.27 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.02 Modify | 0.001627 | 0.001627 | 0.001627 | 0.0 | 0.14 Other | | 0.1087 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 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 : 615852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615852 -327.23797 -327.23797 36.508904 -349.99653 354.60121 104.92203 -327.23797 0 615900 -327.23818 -327.23818 3.988106 -6.3815117 6.501017 11.844813 -327.23818 0 616000 -327.23819 -327.23819 -0.34560214 -1.0470486 0.63025623 -0.62001405 -327.23819 0 616100 -327.23819 -327.23819 -0.016937271 -0.015143833 0.02900399 -0.06467197 -327.23819 0 616200 -327.23819 -327.23819 0.00082877027 -0.010576397 -0.00419623 0.017258938 -327.23819 0 616282 -327.23819 -327.23819 -0.001190594 -0.004249528 0.001199285 -0.00052153898 -327.23819 0 Loop time of 0.624616 on 1 procs for 430 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.237971817 -327.238189914 -327.238189914 Force two-norm initial, final = 0.635845 5.57351e-06 Force max component initial, final = 0.441746 5.29551e-06 Final line search alpha, max atom move = 1 5.29551e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52029 | 0.52029 | 0.52029 | 0.0 | 83.30 Neigh | 0.026724 | 0.026724 | 0.026724 | 0.0 | 4.28 Comm | 0.02069 | 0.02069 | 0.02069 | 0.0 | 3.31 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.14 Other | | 0.05595 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 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 : 616282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616282 -327.19426 -327.19426 70.364442 -445.14772 359.63269 296.60836 -327.19426 0 616300 -327.19493 -327.19493 8.1014946 34.267175 -6.9889039 -2.9737869 -327.19493 0 616400 -327.19503 -327.19503 -0.4067983 -0.43615178 -0.40707618 -0.37716695 -327.19503 0 616500 -327.19503 -327.19503 0.111475 -0.1671935 0.18126864 0.32034984 -327.19503 0 616600 -327.19503 -327.19503 0.037374375 0.066641138 -0.042530746 0.088012735 -327.19503 0 616700 -327.19503 -327.19503 0.013798725 0.016639053 -0.014469704 0.039226825 -327.19503 0 616779 -327.19503 -327.19503 -6.133228e-05 -3.6731989e-05 -6.4813684e-05 -8.2451168e-05 -327.19503 0 Loop time of 0.720607 on 1 procs for 497 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.194258702 -327.195028058 -327.195028058 Force two-norm initial, final = 0.810547 3.92753e-07 Force max component initial, final = 0.554565 1.0271e-07 Final line search alpha, max atom move = 1 1.0271e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60168 | 0.60168 | 0.60168 | 0.0 | 83.50 Neigh | 0.029323 | 0.029323 | 0.029323 | 0.0 | 4.07 Comm | 0.02382 | 0.02382 | 0.02382 | 0.0 | 3.31 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.13 Other | | 0.06469 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 42 Dangerous builds = 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 : 616779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616779 -327.13034 -327.13034 105.6537 -460.44957 347.01596 430.39471 -327.13034 0 616800 -327.13161 -327.13161 4.4154359 6.8957072 7.5654382 -1.2148377 -327.13161 0 616900 -327.13173 -327.13173 14.717226 5.434352 16.08043 22.636897 -327.13173 0 617000 -327.13174 -327.13174 0.037026101 0.0037725616 0.38849389 -0.28118815 -327.13174 0 617100 -327.13174 -327.13174 0.021422535 -0.11189674 0.079710923 0.096453424 -327.13174 0 617200 -327.13174 -327.13174 7.0662029e-05 0.0010429373 -0.0019630306 0.0011320793 -327.13174 0 617291 -327.13174 -327.13174 -0.00011894264 -0.00022923951 -0.00027677691 0.0001491885 -327.13174 0 Loop time of 0.755478 on 1 procs for 512 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 = -327.130343673 -327.131736104 -327.131736104 Force two-norm initial, final = 0.910146 4.85673e-07 Force max component initial, final = 0.573669 3.44788e-07 Final line search alpha, max atom move = 1 3.44788e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61717 | 0.61717 | 0.61717 | 0.0 | 81.69 Neigh | 0.044792 | 0.044792 | 0.044792 | 0.0 | 5.93 Comm | 0.025741 | 0.025741 | 0.025741 | 0.0 | 3.41 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.14 Other | | 0.06662 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 64 Dangerous builds = 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 : 617291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617291 -327.05679 -327.05679 124.13741 -442.9951 318.89981 496.50754 -327.05679 0 617300 -327.05815 -327.05815 -172.1053 -242.05876 -197.77323 -76.483914 -327.05815 0 617400 -327.05853 -327.05853 0.016293621 5.9849829 1.9420912 -7.8781933 -327.05853 0 617500 -327.05853 -327.05853 0.60759969 0.87648668 1.8743516 -0.92803915 -327.05853 0 617600 -327.05853 -327.05853 0.048907375 0.087613894 -0.067825069 0.1269333 -327.05853 0 617700 -327.05853 -327.05853 0.082803811 0.086441961 0.065965984 0.096003489 -327.05853 0 617789 -327.05853 -327.05853 0.00013173391 0.0040069053 -3.0064575e-05 -0.003581639 -327.05853 0 Loop time of 0.732921 on 1 procs for 498 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 = -327.056792596 -327.058534661 -327.058534661 Force two-norm initial, final = 0.936903 6.96984e-06 Force max component initial, final = 0.618661 4.99489e-06 Final line search alpha, max atom move = 1 4.99489e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60023 | 0.60023 | 0.60023 | 0.0 | 81.90 Neigh | 0.041931 | 0.041931 | 0.041931 | 0.0 | 5.72 Comm | 0.024923 | 0.024923 | 0.024923 | 0.0 | 3.40 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.13 Other | | 0.06474 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 60 Dangerous builds = 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 : 617789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617789 -326.98288 -326.98288 143.91219 -376.33728 301.43427 506.63957 -326.98288 0 617800 -326.98426 -326.98426 -33.265501 -40.635053 -53.956154 -5.2052943 -326.98426 0 617900 -326.98462 -326.98462 0.36085315 5.458159 2.959125 -7.3347246 -326.98462 0 618000 -326.98462 -326.98462 0.89982527 0.045370473 1.9818297 0.6722756 -326.98462 0 618100 -326.98462 -326.98462 -0.012479571 0.011986238 -0.027881409 -0.021543542 -326.98462 0 618200 -326.98462 -326.98462 0.0018520894 -0.01437668 0.0071250036 0.012807945 -326.98462 0 618300 -326.98462 -326.98462 -8.7644261e-05 1.5539337e-05 0.00053813217 -0.00081660429 -326.98462 0 618400 -326.98462 -326.98462 5.2825664e-08 2.6160353e-06 -1.8874777e-06 -5.7008061e-07 -326.98462 0 618425 -326.98462 -326.98462 -5.1456833e-06 -1.635872e-05 -1.6044738e-05 1.6966408e-05 -326.98462 0 Loop time of 0.937856 on 1 procs for 636 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.98287935 -326.984624465 -326.984624465 Force two-norm initial, final = 0.890492 3.57385e-08 Force max component initial, final = 0.631368 2.11417e-08 Final line search alpha, max atom move = 1 2.11417e-08 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76501 | 0.76501 | 0.76501 | 0.0 | 81.57 Neigh | 0.057287 | 0.057287 | 0.057287 | 0.0 | 6.11 Comm | 0.03192 | 0.03192 | 0.03192 | 0.0 | 3.40 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0012105 | 0.0012105 | 0.0012105 | 0.0 | 0.13 Other | | 0.08225 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618425 -326.91669 -326.91669 132.1048 -312.25005 250.1109 458.45356 -326.91669 0 618500 -326.91815 -326.91815 4.4510996 8.2786095 8.3491304 -3.274441 -326.91815 0 618600 -326.91817 -326.91817 -0.19025934 0.19939655 -0.32071129 -0.44946329 -326.91817 0 618700 -326.91817 -326.91817 -0.15741294 0.10788413 -0.24233322 -0.33778974 -326.91817 0 618800 -326.91817 -326.91817 0.01628424 0.044024167 0.051566652 -0.046738098 -326.91817 0 618888 -326.91817 -326.91817 5.9683066e-05 2.4357868e-05 8.706664e-05 6.7624689e-05 -326.91817 0 Loop time of 0.686822 on 1 procs for 463 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.91668688 -326.91817453 -326.91817453 Force two-norm initial, final = 0.775905 3.54295e-07 Force max component initial, final = 0.571405 1.08521e-07 Final line search alpha, max atom move = 1 1.08521e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5563 | 0.5563 | 0.5563 | 0.0 | 81.00 Neigh | 0.045938 | 0.045938 | 0.045938 | 0.0 | 6.69 Comm | 0.023658 | 0.023658 | 0.023658 | 0.0 | 3.44 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.13 Other | | 0.05993 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618888 -326.86394 -326.86394 109.74859 -249.21935 210.65861 367.80652 -326.86394 0 618900 -326.86465 -326.86465 -29.03033 -14.193633 -43.197941 -29.699414 -326.86465 0 619000 -326.86484 -326.86484 -2.3690536 -4.1695245 -2.8485552 -0.089081022 -326.86484 0 619100 -326.86484 -326.86484 -1.3544033 0.46971744 -1.1797858 -3.3531416 -326.86484 0 619200 -326.86484 -326.86484 0.64892496 1.1377156 0.14470719 0.66435212 -326.86484 0 619300 -326.86484 -326.86484 -0.034143209 -0.31448662 -0.098800103 0.3108571 -326.86484 0 619400 -326.86484 -326.86484 0.0016736473 0.0077259044 0.0030311676 -0.0057361302 -326.86484 0 619471 -326.86484 -326.86484 -0.00089690103 -0.0016366494 -0.0014403975 0.00038634385 -326.86484 0 Loop time of 0.836134 on 1 procs for 583 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.863944602 -326.864842493 -326.864842493 Force two-norm initial, final = 0.626837 7.46229e-06 Force max component initial, final = 0.458505 2.0408e-06 Final line search alpha, max atom move = 1 2.0408e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69956 | 0.69956 | 0.69956 | 0.0 | 83.67 Neigh | 0.032251 | 0.032251 | 0.032251 | 0.0 | 3.86 Comm | 0.027588 | 0.027588 | 0.027588 | 0.0 | 3.30 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.13 Other | | 0.07546 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619471 -326.82816 -326.82816 97.221082 -157.42408 155.3594 293.72793 -326.82816 0 619500 -326.82862 -326.82862 -8.1593414 5.2850671 -12.600724 -17.162367 -326.82862 0 619600 -326.82868 -326.82868 1.5229467 -1.3626457 7.1859536 -1.2544678 -326.82868 0 619700 -326.82868 -326.82868 0.3972374 0.98387732 -0.37688697 0.58472186 -326.82868 0 619790 -326.82868 -326.82868 0.0019653136 0.000623133 0.00082824813 0.0044445596 -326.82868 0 Loop time of 0.479854 on 1 procs for 319 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.82816023 -326.828681636 -326.828681636 Force two-norm initial, final = 0.467995 3.02394e-05 Force max component initial, final = 0.366203 6.61213e-06 Final line search alpha, max atom move = 1 6.61213e-06 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38559 | 0.38559 | 0.38559 | 0.0 | 80.36 Neigh | 0.034826 | 0.034826 | 0.034826 | 0.0 | 7.26 Comm | 0.016815 | 0.016815 | 0.016815 | 0.0 | 3.50 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.13 Other | | 0.04191 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619790 -326.81112 -326.81112 14.236773 -102.79527 34.995264 110.51033 -326.81112 0 619800 -326.81119 -326.81119 0.33153768 -7.1368238 -6.8382709 14.969708 -326.81119 0 619900 -326.81121 -326.81121 0.59177837 0.8651729 -1.879322 2.7894842 -326.81121 0 620000 -326.81121 -326.81121 -0.037388787 -0.043234592 -0.037765985 -0.031165785 -326.81121 0 620039 -326.81121 -326.81121 0.0014499597 0.018978948 0.017479086 -0.032108155 -326.81121 0 Loop time of 0.360074 on 1 procs for 249 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.811122114 -326.811207087 -326.811207087 Force two-norm initial, final = 0.197205 5.29798e-05 Force max component initial, final = 0.137792 4.00334e-05 Final line search alpha, max atom move = 1 4.00334e-05 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29833 | 0.29833 | 0.29833 | 0.0 | 82.85 Neigh | 0.016766 | 0.016766 | 0.016766 | 0.0 | 4.66 Comm | 0.012048 | 0.012048 | 0.012048 | 0.0 | 3.35 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.13 Other | | 0.03236 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 620039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620039 -326.81253 -326.81253 -0.26844133 19.444565 -4.3698575 -15.880031 -326.81253 0 620100 -326.81254 -326.81254 -0.081677509 0.19748184 -0.29674575 -0.14576861 -326.81254 0 620200 -326.81254 -326.81254 0.14045288 0.53168798 0.14546965 -0.25579901 -326.81254 0 620300 -326.81254 -326.81254 0.027980724 -0.064112534 0.083494224 0.064560482 -326.81254 0 620400 -326.81254 -326.81254 0.0034566883 0.0019093023 0.0029630958 0.0054976669 -326.81254 0 620500 -326.81254 -326.81254 0.00058183154 0.0022698025 0.00080764864 -0.0013319565 -326.81254 0 620600 -326.81254 -326.81254 0.002389872 0.0064564509 -0.0011167355 0.0018299005 -326.81254 0 620689 -326.81254 -326.81254 -4.3350261e-05 -8.1158153e-05 -2.5203285e-05 -2.3689346e-05 -326.81254 0 Loop time of 0.89333 on 1 procs for 650 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 = -326.812526917 -326.812538587 -326.812538587 Force two-norm initial, final = 0.0353701 4.32098e-07 Force max component initial, final = 0.0242453 1.14838e-07 Final line search alpha, max atom move = 1 1.14838e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7776 | 0.7776 | 0.7776 | 0.0 | 87.04 Neigh | 0.0027847 | 0.0027847 | 0.0027847 | 0.0 | 0.31 Comm | 0.027904 | 0.027904 | 0.027904 | 0.0 | 3.12 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.0012503 | 0.0012503 | 0.0012503 | 0.0 | 0.14 Other | | 0.08363 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620689 -326.83362 -326.83362 67.631442 211.72325 30.862703 -39.691624 -326.83362 0 620700 -326.83369 -326.83369 -2.8038907 -3.4013629 -0.45847152 -4.5518377 -326.83369 0 620800 -326.8337 -326.8337 -0.34050281 -0.96269001 -0.49055363 0.43173521 -326.8337 0 620900 -326.8337 -326.8337 -0.5133782 -1.0999694 -0.30085891 -0.1393063 -326.8337 0 621000 -326.8337 -326.8337 0.20177139 0.12870449 0.30567668 0.17093299 -326.8337 0 621100 -326.8337 -326.8337 0.0045740005 0.0034742576 0.0076300041 0.0026177398 -326.8337 0 621167 -326.8337 -326.8337 -7.1928343e-05 0.00046456187 9.109986e-05 -0.00077144676 -326.8337 0 Loop time of 0.661149 on 1 procs for 478 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 = -326.833615808 -326.833697609 -326.833697609 Force two-norm initial, final = 0.274865 1.14389e-06 Force max component initial, final = 0.263996 9.62004e-07 Final line search alpha, max atom move = 1 9.62004e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57071 | 0.57071 | 0.57071 | 0.0 | 86.32 Neigh | 0.0069489 | 0.0069489 | 0.0069489 | 0.0 | 1.05 Comm | 0.020952 | 0.020952 | 0.020952 | 0.0 | 3.17 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.14 Other | | 0.06145 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 10 Dangerous builds = 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 : 621167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621167 -326.87363 -326.87363 -66.789902 211.15901 -174.31735 -237.21136 -326.87363 0 621200 -326.87416 -326.87416 12.834417 -16.843709 13.731809 41.615151 -326.87416 0 621300 -326.8742 -326.8742 -0.89786799 -3.2241818 1.9006222 -1.3700444 -326.8742 0 621400 -326.87421 -326.87421 -2.615075 0.86301504 -3.0153822 -5.6928578 -326.87421 0 621500 -326.87421 -326.87421 -0.037222065 -0.20434473 0.18595295 -0.093274415 -326.87421 0 621600 -326.87421 -326.87421 -0.08900986 -0.096469482 -0.10102165 -0.069538448 -326.87421 0 621700 -326.87421 -326.87421 -0.064002817 -0.083607902 -0.058066374 -0.050334174 -326.87421 0 621800 -326.87421 -326.87421 -0.072157654 -0.067924409 -0.095306361 -0.053242193 -326.87421 0 621900 -326.87421 -326.87421 1.0976812e-06 -0.00090921552 -0.0013961912 0.0023086998 -326.87421 0 621908 -326.87421 -326.87421 -0.00031088583 -0.0068830277 0.002029727 0.0039206432 -326.87421 0 Loop time of 1.07001 on 1 procs for 741 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 = -326.873629989 -326.874210713 -326.874210713 Force two-norm initial, final = 0.463225 1.45907e-05 Force max component initial, final = 0.295796 8.58113e-06 Final line search alpha, max atom move = 1 8.58113e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8845 | 0.8845 | 0.8845 | 0.0 | 82.66 Neigh | 0.051534 | 0.051534 | 0.051534 | 0.0 | 4.82 Comm | 0.036038 | 0.036038 | 0.036038 | 0.0 | 3.37 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.0014164 | 0.0014164 | 0.0014164 | 0.0 | 0.13 Other | | 0.09628 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621908 -326.92948 -326.92948 -126.72142 256.73662 -212.0857 -424.81517 -326.92948 0 622000 -326.93059 -326.93059 -17.110771 -3.3974826 -18.125021 -29.809809 -326.93059 0 622100 -326.9306 -326.9306 4.5216161 3.9020123 3.8775753 5.7852606 -326.9306 0 622200 -326.93061 -326.93061 0.47805998 0.8117185 0.23146499 0.39099644 -326.93061 0 622300 -326.93061 -326.93061 0.063896308 0.028673885 0.041095454 0.12191958 -326.93061 0 622400 -326.93061 -326.93061 0.0099676713 0.026247859 0.0065535518 -0.0028983966 -326.93061 0 622430 -326.93061 -326.93061 3.7543784e-05 8.3617918e-05 0.0010304407 -0.0010014273 -326.93061 0 Loop time of 0.776106 on 1 procs for 522 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.929478584 -326.930605521 -326.930605521 Force two-norm initial, final = 0.687299 2.96502e-06 Force max component initial, final = 0.529692 1.2848e-06 Final line search alpha, max atom move = 1 1.2848e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62672 | 0.62672 | 0.62672 | 0.0 | 80.75 Neigh | 0.053017 | 0.053017 | 0.053017 | 0.0 | 6.83 Comm | 0.026759 | 0.026759 | 0.026759 | 0.0 | 3.45 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.13 Other | | 0.06847 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622430 -326.9965 -326.9965 -144.05624 302.20243 -275.20784 -459.16329 -326.9965 0 622500 -326.99796 -326.99796 -15.202608 13.778836 -18.165505 -41.221156 -326.99796 0 622600 -326.998 -326.998 -0.95805169 -0.38115779 -1.0374002 -1.4555971 -326.998 0 622700 -326.998 -326.998 0.62776646 0.25139771 0.95367611 0.67822556 -326.998 0 622800 -326.998 -326.998 -0.015956895 -0.015077061 -0.017518146 -0.015275477 -326.998 0 622854 -326.998 -326.998 -0.00015518453 -0.0010692055 -0.0019466311 0.002550283 -326.998 0 Loop time of 0.636831 on 1 procs for 424 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.996503415 -326.997999531 -326.997999531 Force two-norm initial, final = 0.783982 8.86064e-06 Force max component initial, final = 0.57244 3.17961e-06 Final line search alpha, max atom move = 1 3.17961e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50724 | 0.50724 | 0.50724 | 0.0 | 79.65 Neigh | 0.051326 | 0.051326 | 0.051326 | 0.0 | 8.06 Comm | 0.022362 | 0.022362 | 0.022362 | 0.0 | 3.51 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.13 Other | | 0.05498 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622854 -327.0682 -327.0682 -116.3068 399.7459 -274.78365 -473.88265 -327.0682 0 622900 -327.06978 -327.06978 -4.3589037 -11.890069 -24.945349 23.758707 -327.06978 0 623000 -327.06985 -327.06985 -0.022289735 0.093497011 -0.52386332 0.3634971 -327.06985 0 623100 -327.06985 -327.06985 -0.12426889 -0.55695519 0.00097433243 0.18317419 -327.06985 0 623200 -327.06985 -327.06985 0.003698948 0.00028929979 0.0042582041 0.0065493401 -327.06985 0 623300 -327.06985 -327.06985 3.1392525e-09 7.4586087e-08 -7.55649e-08 1.0396571e-08 -327.06985 0 623342 -327.06985 -327.06985 -3.1338725e-08 -2.9553438e-08 -1.6712192e-08 -4.7750544e-08 -327.06985 0 Loop time of 0.719175 on 1 procs for 488 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.068199026 -327.069853782 -327.069853782 Force two-norm initial, final = 0.862619 8.51032e-11 Force max component initial, final = 0.590698 5.95272e-11 Final line search alpha, max atom move = 1 5.95272e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58175 | 0.58175 | 0.58175 | 0.0 | 80.89 Neigh | 0.048303 | 0.048303 | 0.048303 | 0.0 | 6.72 Comm | 0.024926 | 0.024926 | 0.024926 | 0.0 | 3.47 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.13 Other | | 0.06314 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623342 -327.136 -327.136 -107.97273 434.23708 -309.34059 -448.81468 -327.136 0 623400 -327.13751 -327.13751 -7.2151633 30.135656 -19.285971 -32.495175 -327.13751 0 623500 -327.13755 -327.13755 1.2389453 0.40746231 3.7631276 -0.45375412 -327.13755 0 623600 -327.13755 -327.13755 0.15305387 -0.86483427 0.81048888 0.51350701 -327.13755 0 623700 -327.13755 -327.13755 0.0089277321 0.24177316 -0.15664033 -0.058349624 -327.13755 0 623800 -327.13755 -327.13755 0.00037233815 0.00066768571 0.00053800261 -8.8673863e-05 -327.13755 0 623833 -327.13755 -327.13755 -0.0015122368 -0.0010718968 0.00016367673 -0.0036284904 -327.13755 0 Loop time of 0.72774 on 1 procs for 491 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.135996125 -327.137550463 -327.137550463 Force two-norm initial, final = 0.884065 4.80102e-06 Force max component initial, final = 0.559379 4.52281e-06 Final line search alpha, max atom move = 1 4.52281e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58539 | 0.58539 | 0.58539 | 0.0 | 80.44 Neigh | 0.052479 | 0.052479 | 0.052479 | 0.0 | 7.21 Comm | 0.025325 | 0.025325 | 0.025325 | 0.0 | 3.48 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.13 Other | | 0.0635 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623833 -327.19149 -327.19149 -120.82938 386.19978 -333.58046 -415.10747 -327.19149 0 623900 -327.1927 -327.1927 -0.040340258 4.4263167 9.8049476 -14.352285 -327.1927 0 624000 -327.19272 -327.19272 1.1313506 2.3542925 0.019293046 1.0204662 -327.19272 0 624100 -327.19273 -327.19273 0.36614033 0.26674329 0.61565993 0.21601776 -327.19273 0 624200 -327.19273 -327.19273 0.16810881 0.6045599 0.24578063 -0.3460141 -327.19273 0 624300 -327.19273 -327.19273 0.010544416 0.0018148099 0.025262967 0.0045554711 -327.19273 0 624400 -327.19273 -327.19273 1.0234395e-05 -0.00010045976 0.00016296094 -3.1797994e-05 -327.19273 0 624500 -327.19273 -327.19273 1.7556218e-06 -1.2471861e-06 6.4477758e-06 6.6275742e-08 -327.19273 0 624600 -327.19273 -327.19273 3.2188993e-10 -6.3755552e-08 -4.2594966e-08 1.0731619e-07 -327.19273 0 624700 -327.19273 -327.19273 2.6000201e-09 8.4403542e-09 4.2270085e-09 -4.8673024e-09 -327.19273 0 624722 -327.19273 -327.19273 -4.697233e-12 6.6987221e-10 2.324437e-09 -3.0084009e-09 -327.19273 0 Loop time of 1.27992 on 1 procs for 889 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 = -327.191493894 -327.192725195 -327.192725195 Force two-norm initial, final = 0.831681 5.57043e-12 Force max component initial, final = 0.517307 3.74935e-12 Final line search alpha, max atom move = 1 3.74935e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0609 | 1.0609 | 1.0609 | 0.0 | 82.89 Neigh | 0.058039 | 0.058039 | 0.058039 | 0.0 | 4.53 Comm | 0.043173 | 0.043173 | 0.043173 | 0.0 | 3.37 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.02 Modify | 0.0017304 | 0.0017304 | 0.0017304 | 0.0 | 0.14 Other | | 0.1158 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19570 ave 19570 max 19570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19570 Ave neighs/atom = 168.707 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624722 -327.22532 -327.22532 -51.730345 414.40003 -344.69788 -224.89318 -327.22532 0 624800 -327.22589 -327.22589 1.7852117 3.9867803 -4.1049906 5.4738455 -327.22589 0 624900 -327.2259 -327.2259 -1.8481253 -1.6341527 -2.3769188 -1.5333044 -327.2259 0 625000 -327.2259 -327.2259 0.35663057 0.68657063 0.2587095 0.12461159 -327.2259 0 625100 -327.2259 -327.2259 -0.0013040099 0.0029309555 0.0045968878 -0.011439873 -327.2259 0 625200 -327.2259 -327.2259 -3.5558979e-05 -0.00029587576 -0.00020708972 0.00039628854 -327.2259 0 625243 -327.2259 -327.2259 1.5114475e-06 -6.5326982e-07 8.5153505e-07 4.3360772e-06 -327.2259 0 Loop time of 0.761161 on 1 procs for 521 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 = -327.225323396 -327.225903232 -327.225903232 Force two-norm initial, final = 0.732971 8.819e-09 Force max component initial, final = 0.51636 5.40326e-09 Final line search alpha, max atom move = 1 5.40326e-09 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62304 | 0.62304 | 0.62304 | 0.0 | 81.85 Neigh | 0.042741 | 0.042741 | 0.042741 | 0.0 | 5.62 Comm | 0.026203 | 0.026203 | 0.026203 | 0.0 | 3.44 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.13 Other | | 0.06803 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625243 -327.22792 -327.22792 14.674094 362.53474 -339.48986 20.977403 -327.22792 0 625300 -327.22805 -327.22805 -0.11297382 -0.18357244 -0.22145425 0.066105229 -327.22805 0 625400 -327.22805 -327.22805 -0.021045388 -0.12820333 0.11910037 -0.054033205 -327.22805 0 625500 -327.22805 -327.22805 -0.0017370162 -0.001007187 -0.002104542 -0.0020993196 -327.22805 0 625556 -327.22805 -327.22805 0.00052907309 0.001212415 1.973582e-06 0.0003728307 -327.22805 0 Loop time of 0.43436 on 1 procs for 313 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 = -327.227922575 -327.22805038 -327.22805038 Force two-norm initial, final = 0.619695 1.62964e-06 Force max component initial, final = 0.45171 1.51026e-06 Final line search alpha, max atom move = 1 1.51026e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37518 | 0.37518 | 0.37518 | 0.0 | 86.37 Neigh | 0.0041735 | 0.0041735 | 0.0041735 | 0.0 | 0.96 Comm | 0.013755 | 0.013755 | 0.013755 | 0.0 | 3.17 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.14 Other | | 0.04052 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 625556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625556 -327.19273 -327.19273 57.494429 226.73111 -286.94084 232.69302 -327.19273 0 625600 -327.19319 -327.19319 -22.355871 -23.610905 -36.73405 -6.7226589 -327.19319 0 625700 -327.19322 -327.19322 -0.29130452 -3.8788884 10.004923 -6.9999479 -327.19322 0 625800 -327.19322 -327.19322 1.277754 1.1594025 2.3810829 0.2927768 -327.19322 0 625900 -327.19322 -327.19322 0.30624811 0.5426664 0.13690131 0.23917661 -327.19322 0 626000 -327.19322 -327.19322 -0.041372047 0.041200272 -0.058974886 -0.10634153 -327.19322 0 626100 -327.19322 -327.19322 0.008704668 -0.030255695 0.029316526 0.027053173 -327.19322 0 626103 -327.19322 -327.19322 0.0027341876 -0.021282648 0.0021108351 0.027374376 -327.19322 0 Loop time of 0.795137 on 1 procs for 547 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.192729671 -327.193223128 -327.193223128 Force two-norm initial, final = 0.548034 5.68881e-05 Force max component initial, final = 0.357526 3.41065e-05 Final line search alpha, max atom move = 1 3.41065e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65298 | 0.65298 | 0.65298 | 0.0 | 82.12 Neigh | 0.042687 | 0.042687 | 0.042687 | 0.0 | 5.37 Comm | 0.027185 | 0.027185 | 0.027185 | 0.0 | 3.42 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.13 Other | | 0.07104 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626103 -327.11653 -327.11653 141.72381 163.63609 -255.15848 516.69382 -327.11653 0 626200 -327.1184 -327.1184 -4.9718115 3.8144794 -8.3691828 -10.360731 -327.1184 0 626300 -327.11841 -327.11841 -0.44736942 -1.1202641 -0.48438912 0.26254497 -327.11841 0 626400 -327.11841 -327.11841 -0.016793929 0.039307445 -0.015734829 -0.073954403 -327.11841 0 626500 -327.11841 -327.11841 -0.0013236102 -0.0031652401 0.0055109966 -0.006316587 -327.11841 0 626600 -327.11841 -327.11841 -0.00018052652 -0.001131912 7.5131202e-05 0.00051520126 -327.11841 0 626612 -327.11841 -327.11841 -0.0028298712 -0.0039545457 -0.00066412335 -0.0038709445 -327.11841 0 Loop time of 0.742695 on 1 procs for 509 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.116530822 -327.118411192 -327.118411192 Force two-norm initial, final = 0.770725 7.1483e-06 Force max component initial, final = 0.643834 4.92798e-06 Final line search alpha, max atom move = 1 4.92798e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60958 | 0.60958 | 0.60958 | 0.0 | 82.08 Neigh | 0.040062 | 0.040062 | 0.040062 | 0.0 | 5.39 Comm | 0.025484 | 0.025484 | 0.025484 | 0.0 | 3.43 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.14 Other | | 0.06636 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626612 -327.00317 -327.00317 171.15308 65.318502 -285.37718 733.51791 -327.00317 0 626700 -327.00704 -327.00704 38.244001 69.085301 40.429572 5.2171308 -327.00704 0 626800 -327.00711 -327.00711 -0.80566017 -0.50230487 -3.5962272 1.6815516 -327.00711 0 626900 -327.00712 -327.00712 -0.35686774 1.1152667 -0.9033078 -1.2825621 -327.00712 0 627000 -327.00712 -327.00712 0.12544639 1.0569666 -0.91989186 0.23926443 -327.00712 0 627100 -327.00712 -327.00712 -0.14300447 -0.19510042 -0.31114736 0.077234374 -327.00712 0 627200 -327.00712 -327.00712 -0.026614711 -0.03037289 -0.030096309 -0.019374933 -327.00712 0 627300 -327.00712 -327.00712 9.3422261e-05 0.00027728259 -0.00012657266 0.00012955684 -327.00712 0 627397 -327.00712 -327.00712 -1.4823376e-07 3.5520912e-08 -1.0214727e-07 -3.7807493e-07 -327.00712 0 Loop time of 1.18329 on 1 procs for 785 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.00317116 -327.007116775 -327.007116775 Force two-norm initial, final = 1.02374 4.92704e-10 Force max component initial, final = 0.914143 4.71107e-10 Final line search alpha, max atom move = 1 4.71107e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9373 | 0.9373 | 0.9373 | 0.0 | 79.21 Neigh | 0.099571 | 0.099571 | 0.099571 | 0.0 | 8.41 Comm | 0.042267 | 0.042267 | 0.042267 | 0.0 | 3.57 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0015123 | 0.0015123 | 0.0015123 | 0.0 | 0.13 Other | | 0.1024 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 144 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627397 -326.86235 -326.86235 270.91047 12.621481 -204.89593 1005.0059 -326.86235 0 627400 -326.86439 -326.86439 152.52738 -759.26964 -91.972854 1308.8246 -326.86439 0 627500 -326.86877 -326.86877 17.636834 8.3500423 13.40552 31.154941 -326.86877 0 627600 -326.8688 -326.8688 -1.566822 -0.39689975 -2.7778923 -1.5256738 -326.8688 0 627700 -326.8688 -326.8688 -1.8734514 -0.20597882 -4.183231 -1.2311443 -326.8688 0 627800 -326.8688 -326.8688 0.018496113 0.31509558 -0.034084119 -0.22552312 -326.8688 0 627900 -326.8688 -326.8688 0.00012985821 0.0031632149 0.0031820942 -0.0059557345 -326.8688 0 628000 -326.8688 -326.8688 2.3007427e-06 5.4657285e-06 -5.5330276e-05 5.6766776e-05 -326.8688 0 628100 -326.8688 -326.8688 -1.858568e-08 2.3235876e-07 -1.5525481e-07 -1.3286099e-07 -326.8688 0 628158 -326.8688 -326.8688 5.2638053e-09 8.8617637e-09 1.2018826e-08 -5.089174e-09 -326.8688 0 Loop time of 1.11451 on 1 procs for 761 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.862351934 -326.868799906 -326.868799906 Force two-norm initial, final = 1.32945 4.24273e-11 Force max component initial, final = 1.25275 1.49872e-11 Final line search alpha, max atom move = 1 1.49872e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9086 | 0.9086 | 0.9086 | 0.0 | 81.52 Neigh | 0.066315 | 0.066315 | 0.066315 | 0.0 | 5.95 Comm | 0.038769 | 0.038769 | 0.038769 | 0.0 | 3.48 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.02 Modify | 0.001483 | 0.001483 | 0.001483 | 0.0 | 0.13 Other | | 0.09908 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628158 -326.70602 -326.70602 233.85177 -204.51324 -186.39504 1092.4636 -326.70602 0 628200 -326.71365 -326.71365 -1.2065205 9.5856455 -15.172886 1.9676786 -326.71365 0 628300 -326.71397 -326.71397 1.5035122 0.96511906 1.1952822 2.3501354 -326.71397 0 628400 -326.71397 -326.71397 1.6841475 2.2082427 0.93946763 1.9047323 -326.71397 0 628500 -326.71398 -326.71398 -0.36126284 -1.1877276 0.33988853 -0.23594946 -326.71398 0 628600 -326.71398 -326.71398 0.017978351 0.0037143145 0.020432437 0.029788301 -326.71398 0 628700 -326.71398 -326.71398 -0.0044147905 -0.008276989 -0.0096703326 0.0047029501 -326.71398 0 628800 -326.71398 -326.71398 2.2493302e-06 -2.9619699e-05 -8.5571577e-06 4.4924847e-05 -326.71398 0 628900 -326.71398 -326.71398 7.6716729e-08 1.1856794e-07 3.5665487e-08 7.5916759e-08 -326.71398 0 629000 -326.71398 -326.71398 5.8352237e-09 6.4621249e-09 1.3556488e-08 -2.512942e-09 -326.71398 0 629027 -326.71398 -326.71398 -4.2462515e-09 -3.2042011e-09 -8.9387904e-09 -5.9576295e-10 -326.71398 0 Loop time of 1.25449 on 1 procs for 869 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 = -326.706019401 -326.71397541 -326.71397541 Force two-norm initial, final = 1.46247 1.43639e-11 Force max component initial, final = 1.36216 1.11491e-11 Final line search alpha, max atom move = 1 1.11491e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0324 | 1.0324 | 1.0324 | 0.0 | 82.29 Neigh | 0.065648 | 0.065648 | 0.065648 | 0.0 | 5.23 Comm | 0.042542 | 0.042542 | 0.042542 | 0.0 | 3.39 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.02 Modify | 0.001637 | 0.001637 | 0.001637 | 0.0 | 0.13 Other | | 0.112 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 95 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629027 -326.5441 -326.5441 179.82697 -377.58281 -190.53325 1107.597 -326.5441 0 629100 -326.55242 -326.55242 -16.973797 -16.524863 -30.783472 -3.6130548 -326.55242 0 629200 -326.55259 -326.55259 0.3797393 -4.2850369 3.8847981 1.5394567 -326.55259 0 629300 -326.55259 -326.55259 -1.8062567 -0.65747367 -1.5925112 -3.1687852 -326.55259 0 629400 -326.55259 -326.55259 -0.4854654 -0.46251957 -0.55938934 -0.43448728 -326.55259 0 629446 -326.55259 -326.55259 0.02274314 0.017184982 0.034134111 0.016910325 -326.55259 0 Loop time of 0.641104 on 1 procs for 419 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.544104074 -326.552588864 -326.552588864 Force two-norm initial, final = 1.53728 8.36233e-05 Force max component initial, final = 1.38146 4.25853e-05 Final line search alpha, max atom move = 1 4.25853e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49913 | 0.49913 | 0.49913 | 0.0 | 77.86 Neigh | 0.063692 | 0.063692 | 0.063692 | 0.0 | 9.93 Comm | 0.023135 | 0.023135 | 0.023135 | 0.0 | 3.61 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.12 Other | | 0.05422 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629446 -326.38423 -326.38423 214.25845 -343.24155 -144.77002 1130.7869 -326.38423 0 629500 -326.39209 -326.39209 -47.792828 78.947487 -155.42531 -66.900666 -326.39209 0 629600 -326.39238 -326.39238 -3.5156101 -6.8768196 1.0081729 -4.6781836 -326.39238 0 629700 -326.39238 -326.39238 -0.46802527 0.95385752 -3.8863468 1.5284135 -326.39238 0 629800 -326.39238 -326.39238 -0.0018191991 0.0016429002 0.02324352 -0.030344018 -326.39238 0 629900 -326.39238 -326.39238 0.0031098901 -0.0084785275 0.0073493776 0.01045882 -326.39238 0 630000 -326.39238 -326.39238 2.6533303e-05 5.5073785e-05 3.9141304e-05 -1.4615179e-05 -326.39238 0 630029 -326.39238 -326.39238 -1.0119948e-06 -6.924994e-06 2.6866313e-06 1.2023782e-06 -326.39238 0 Loop time of 0.849318 on 1 procs for 583 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 = -326.384231913 -326.392384465 -326.392384465 Force two-norm initial, final = 1.54469 1.04378e-08 Force max component initial, final = 1.4108 8.64444e-09 Final line search alpha, max atom move = 1 8.64444e-09 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69538 | 0.69538 | 0.69538 | 0.0 | 81.88 Neigh | 0.04854 | 0.04854 | 0.04854 | 0.0 | 5.72 Comm | 0.028967 | 0.028967 | 0.028967 | 0.0 | 3.41 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.13 Other | | 0.07513 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630029 -326.35932 -326.35932 22.426769 -1.052707 -125.83901 194.17203 -326.35932 0 630100 -326.35965 -326.35965 3.0063563 4.7090664 3.3972011 0.91280151 -326.35965 0 630200 -326.35966 -326.35966 0.11349203 0.34781845 -0.09577173 0.088429364 -326.35966 0 630300 -326.35966 -326.35966 -0.0057531917 -0.0025183416 0.10679824 -0.12153948 -326.35966 0 630400 -326.35966 -326.35966 -0.17628945 -0.20932119 -0.18651703 -0.13303014 -326.35966 0 630500 -326.35966 -326.35966 -0.029357141 -0.029432269 -0.021313756 -0.037325397 -326.35966 0 630600 -326.35966 -326.35966 -0.025941854 -0.016932425 -0.015808049 -0.045085087 -326.35966 0 630683 -326.35966 -326.35966 0.01145506 -0.0023725501 0.0087175339 0.028020197 -326.35966 0 Loop time of 0.943652 on 1 procs for 654 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.359317499 -326.35965961 -326.35965961 Force two-norm initial, final = 0.299903 4.83001e-05 Force max component initial, final = 0.242328 3.49683e-05 Final line search alpha, max atom move = 1 3.49683e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78452 | 0.78452 | 0.78452 | 0.0 | 83.14 Neigh | 0.038047 | 0.038047 | 0.038047 | 0.0 | 4.03 Comm | 0.032348 | 0.032348 | 0.032348 | 0.0 | 3.43 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 0.13 Other | | 0.0873 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 54 Dangerous builds = 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 : 630683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630683 -326.19671 -326.19671 243.28486 -344.38522 -87.31394 1161.5537 -326.19671 0 630700 -326.20368 -326.20368 106.94236 -164.67123 261.56314 223.93518 -326.20368 0 630800 -326.20463 -326.20463 3.9884559 2.2531478 -2.3722539 12.084474 -326.20463 0 630900 -326.20466 -326.20466 1.9417767 6.2564796 2.0154433 -2.4465927 -326.20466 0 631000 -326.20466 -326.20466 -0.16625583 -0.90522262 1.1693306 -0.76287544 -326.20466 0 631100 -326.20466 -326.20466 -0.030144947 -0.017814083 -0.040834283 -0.031786475 -326.20466 0 631171 -326.20466 -326.20466 0.00012850893 0.0001007004 0.00020716161 7.7664791e-05 -326.20466 0 Loop time of 0.769923 on 1 procs for 488 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.196706931 -326.204659121 -326.204659121 Force two-norm initial, final = 1.57205 1.49641e-06 Force max component initial, final = 1.44973 3.44403e-07 Final line search alpha, max atom move = 1 3.44403e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58816 | 0.58816 | 0.58816 | 0.0 | 76.39 Neigh | 0.085843 | 0.085843 | 0.085843 | 0.0 | 11.15 Comm | 0.029179 | 0.029179 | 0.029179 | 0.0 | 3.79 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.12 Other | | 0.06562 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631171 -326.05791 -326.05791 218.43979 -368.96294 -73.266899 1097.5492 -326.05791 0 631200 -326.06411 -326.06411 -45.064111 12.271836 -106.51652 -40.947653 -326.06411 0 631300 -326.0646 -326.0646 -7.6914096 -5.3322667 -14.856252 -2.8857098 -326.0646 0 631400 -326.06461 -326.06461 0.65718725 -1.2701622 1.8987923 1.3429316 -326.06461 0 631500 -326.06461 -326.06461 0.5946869 2.8259165 -0.32011805 -0.72173776 -326.06461 0 631600 -326.06461 -326.06461 0.15593414 0.12765194 0.27399221 0.066158271 -326.06461 0 631700 -326.06461 -326.06461 0.078869946 0.18341466 -0.10736767 0.16056284 -326.06461 0 631800 -326.06461 -326.06461 0.00091479247 0.0013741784 -0.0066172762 0.0079874751 -326.06461 0 631900 -326.06461 -326.06461 9.6067003e-05 -0.0055979056 0.0027674584 0.0031186482 -326.06461 0 631948 -326.06461 -326.06461 -1.0569203e-05 0.00011708352 -0.00015021572 1.4245949e-06 -326.06461 0 Loop time of 1.12583 on 1 procs for 777 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.057908286 -326.06461167 -326.06461167 Force two-norm initial, final = 1.49667 2.61208e-07 Force max component initial, final = 1.37027 1.87584e-07 Final line search alpha, max atom move = 1 1.87584e-07 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9331 | 0.9331 | 0.9331 | 0.0 | 82.88 Neigh | 0.049221 | 0.049221 | 0.049221 | 0.0 | 4.37 Comm | 0.038538 | 0.038538 | 0.038538 | 0.0 | 3.42 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.001487 | 0.001487 | 0.001487 | 0.0 | 0.13 Other | | 0.1033 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631948 -325.93801 -325.93801 219.86214 -278.31931 -37.30834 975.21408 -325.93801 0 632000 -325.94308 -325.94308 -19.810913 -86.93925 57.965417 -30.458906 -325.94308 0 632100 -325.94322 -325.94322 0.91569015 0.899888 0.86363682 0.98354564 -325.94322 0 632200 -325.94322 -325.94322 -0.52136331 -0.59212957 -0.28146615 -0.69049421 -325.94322 0 632300 -325.94322 -325.94322 -0.31652472 0.27189577 -0.5157126 -0.70575734 -325.94322 0 632400 -325.94322 -325.94322 0.087389932 0.055148019 0.097637879 0.1093839 -325.94322 0 632500 -325.94322 -325.94322 0.0010023409 0.0058418108 0.00030104766 -0.0031358357 -325.94322 0 632600 -325.94322 -325.94322 -0.00096853738 -0.00029117283 -0.0013662391 -0.0012482002 -325.94322 0 632700 -325.94322 -325.94322 0.00022084583 0.00029932306 0.00030715813 5.6056296e-05 -325.94322 0 632704 -325.94322 -325.94322 -5.2285645e-05 -2.1801998e-05 -3.3432378e-06 -0.0001317117 -325.94322 0 Loop time of 1.12508 on 1 procs for 756 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 = -325.938011843 -325.943221344 -325.943221344 Force two-norm initial, final = 1.30992 2.03476e-07 Force max component initial, final = 1.21789 1.64474e-07 Final line search alpha, max atom move = 1 1.64474e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91256 | 0.91256 | 0.91256 | 0.0 | 81.11 Neigh | 0.070217 | 0.070217 | 0.070217 | 0.0 | 6.24 Comm | 0.039519 | 0.039519 | 0.039519 | 0.0 | 3.51 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.02 Modify | 0.0014379 | 0.0014379 | 0.0014379 | 0.0 | 0.13 Other | | 0.1011 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632704 -325.83876 -325.83876 149.47173 -266.94325 -46.250812 761.60926 -325.83876 0 632800 -325.84215 -325.84215 -25.795338 -12.281858 -17.379149 -47.725007 -325.84215 0 632900 -325.84221 -325.84221 2.5936546 -2.8783334 6.2773072 4.3819901 -325.84221 0 633000 -325.84221 -325.84221 -1.4369512 0.52818096 -0.73951894 -4.0995156 -325.84221 0 633100 -325.84221 -325.84221 -0.22914667 -0.65739752 -1.6906961 1.6606536 -325.84221 0 633200 -325.84221 -325.84221 -0.0055507557 -0.16551493 -0.041550465 0.19041312 -325.84221 0 633300 -325.84221 -325.84221 0.0055980877 0.064717071 0.066197284 -0.11412009 -325.84221 0 633400 -325.84221 -325.84221 -0.017494045 -0.033578377 -0.10026895 0.08136519 -325.84221 0 633500 -325.84221 -325.84221 0.00010309549 0.0018105232 -0.0017728422 0.00027160549 -325.84221 0 633576 -325.84221 -325.84221 2.0955454e-05 9.9187821e-06 2.2198635e-05 3.0748945e-05 -325.84221 0 Loop time of 1.30947 on 1 procs for 872 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 = -325.838763774 -325.842214945 -325.842214945 Force two-norm initial, final = 1.04524 5.72507e-08 Force max component initial, final = 0.951408 3.84094e-08 Final line search alpha, max atom move = 1 3.84094e-08 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0512 | 1.0512 | 1.0512 | 0.0 | 80.27 Neigh | 0.093789 | 0.093789 | 0.093789 | 0.0 | 7.16 Comm | 0.046778 | 0.046778 | 0.046778 | 0.0 | 3.57 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.0017066 | 0.0017066 | 0.0017066 | 0.0 | 0.13 Other | | 0.1158 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 133 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633576 -325.7618 -325.7618 108.28705 -217.89376 -38.694377 581.44929 -325.7618 0 633600 -325.76366 -325.76366 43.615116 -6.9985467 115.93695 21.906946 -325.76366 0 633700 -325.76383 -325.76383 -1.4868646 -0.97431174 -0.924409 -2.561873 -325.76383 0 633800 -325.76383 -325.76383 0.53798361 0.83294764 -0.30440962 1.0854128 -325.76383 0 633900 -325.76383 -325.76383 0.14860422 -0.46302385 0.7409919 0.16784463 -325.76383 0 634000 -325.76383 -325.76383 0.22580194 0.3233351 0.19749018 0.15658055 -325.76383 0 634100 -325.76383 -325.76383 0.16422648 0.36966568 0.031150086 0.091863671 -325.76383 0 634200 -325.76383 -325.76383 -0.0032337909 -0.021371207 0.037506084 -0.02583625 -325.76383 0 634216 -325.76383 -325.76383 0.011390827 0.058329583 -0.070997784 0.046840682 -325.76383 0 Loop time of 0.924232 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.76180362 -325.763828946 -325.763828946 Force two-norm initial, final = 0.804892 0.000149265 Force max component initial, final = 0.726531 8.87239e-05 Final line search alpha, max atom move = 1 8.87239e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76968 | 0.76968 | 0.76968 | 0.0 | 83.28 Neigh | 0.036733 | 0.036733 | 0.036733 | 0.0 | 3.97 Comm | 0.031433 | 0.031433 | 0.031433 | 0.0 | 3.40 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0012252 | 0.0012252 | 0.0012252 | 0.0 | 0.13 Other | | 0.08497 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634216 -325.70797 -325.70797 65.310493 -163.17194 -33.625395 392.72882 -325.70797 0 634300 -325.70892 -325.70892 -3.9873808 -4.1431452 -6.5644799 -1.2545173 -325.70892 0 634400 -325.70892 -325.70892 -0.091194155 0.050796381 0.3134715 -0.63785035 -325.70892 0 634500 -325.70892 -325.70892 -0.00032773311 -0.24213508 -0.062448098 0.30359997 -325.70892 0 634600 -325.70892 -325.70892 -0.0046212312 -0.011518164 -0.0092368323 0.0068913026 -325.70892 0 634700 -325.70892 -325.70892 -0.001619634 -0.0033636246 -0.0022255502 0.00073027284 -325.70892 0 634800 -325.70892 -325.70892 -1.9925882e-06 -1.0194766e-05 -7.0127565e-06 1.1229758e-05 -325.70892 0 634842 -325.70892 -325.70892 -9.1986305e-08 5.9521199e-07 5.2779792e-07 -1.3989688e-06 -325.70892 0 Loop time of 0.900683 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.707972284 -325.708923098 -325.708923098 Force two-norm initial, final = 0.552433 2.69103e-09 Force max component initial, final = 0.4908 1.74823e-09 Final line search alpha, max atom move = 1 1.74823e-09 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75346 | 0.75346 | 0.75346 | 0.0 | 83.65 Neigh | 0.032252 | 0.032252 | 0.032252 | 0.0 | 3.58 Comm | 0.030394 | 0.030394 | 0.030394 | 0.0 | 3.37 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.13 Other | | 0.08324 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634842 -325.67739 -325.67739 56.122542 -76.745982 -8.3803826 253.49399 -325.67739 0 634900 -325.67775 -325.67775 -0.86962501 -2.6990788 -0.82591926 0.91612303 -325.67775 0 635000 -325.67775 -325.67775 -0.044307556 0.076996091 -0.092374245 -0.11754451 -325.67775 0 635100 -325.67775 -325.67775 -0.28541501 -0.68346434 0.048206213 -0.2209869 -325.67775 0 635200 -325.67775 -325.67775 -0.021421687 0.076249167 -0.042049044 -0.098465184 -325.67775 0 635260 -325.67775 -325.67775 -0.016246486 0.015359417 -0.018783173 -0.045315702 -325.67775 0 Loop time of 0.60603 on 1 procs for 418 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.677386898 -325.677752976 -325.677752976 Force two-norm initial, final = 0.342277 6.55321e-05 Force max component initial, final = 0.316829 5.66368e-05 Final line search alpha, max atom move = 1 5.66368e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50446 | 0.50446 | 0.50446 | 0.0 | 83.24 Neigh | 0.024082 | 0.024082 | 0.024082 | 0.0 | 3.97 Comm | 0.020527 | 0.020527 | 0.020527 | 0.0 | 3.39 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.13 Other | | 0.05602 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635260 -325.67025 -325.67025 13.383505 -16.065967 -4.3001252 60.516606 -325.67025 0 635300 -325.67028 -325.67028 1.5421949 2.4942091 4.2882023 -2.1558266 -325.67028 0 635400 -325.67028 -325.67028 -0.027228508 0.33059783 0.32006983 -0.73235319 -325.67028 0 635500 -325.67028 -325.67028 -0.002375293 -0.0024191661 -0.040357795 0.035651083 -325.67028 0 635600 -325.67028 -325.67028 -0.00031722413 -0.0036969578 -0.0001206201 0.0028659055 -325.67028 0 635700 -325.67028 -325.67028 -4.2946466e-06 -1.5458897e-05 6.6976485e-06 -4.1226916e-06 -325.67028 0 635800 -325.67028 -325.67028 -2.1336903e-08 -3.217524e-08 -3.3532951e-08 1.6974821e-09 -325.67028 0 635893 -325.67028 -325.67028 1.7186103e-11 1.121622e-09 -3.0335026e-09 1.9634389e-09 -325.67028 0 Loop time of 0.889869 on 1 procs for 633 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.670248887 -325.670284918 -325.670284918 Force two-norm initial, final = 0.0829716 1.43786e-11 Force max component initial, final = 0.0756426 3.79178e-12 Final line search alpha, max atom move = 1 3.79178e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76269 | 0.76269 | 0.76269 | 0.0 | 85.71 Neigh | 0.012704 | 0.012704 | 0.012704 | 0.0 | 1.43 Comm | 0.029172 | 0.029172 | 0.029172 | 0.0 | 3.28 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.0012145 | 0.0012145 | 0.0012145 | 0.0 | 0.14 Other | | 0.08392 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635893 -325.68646 -325.68646 -28.877117 44.187528 -0.40942331 -130.40945 -325.68646 0 635900 -325.68653 -325.68653 11.642338 7.4191654 6.2228633 21.284986 -325.68653 0 636000 -325.68656 -325.68656 2.6611588 -1.0765456 3.8554963 5.2045257 -325.68656 0 636100 -325.68657 -325.68657 -1.3569879 -2.3537654 -0.89761964 -0.8195787 -325.68657 0 636200 -325.68657 -325.68657 -1.0832282 -0.20546188 -2.1437466 -0.90047605 -325.68657 0 636300 -325.68657 -325.68657 0.063379725 0.19925771 0.0070365672 -0.016155097 -325.68657 0 636337 -325.68657 -325.68657 0.010489624 0.0032481793 0.013142086 0.015078606 -325.68657 0 Loop time of 0.638797 on 1 procs for 444 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.68645621 -325.686566342 -325.686566342 Force two-norm initial, final = 0.178349 3.03122e-05 Force max component initial, final = 0.163008 1.8848e-05 Final line search alpha, max atom move = 1 1.8848e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53594 | 0.53594 | 0.53594 | 0.0 | 83.90 Neigh | 0.021177 | 0.021177 | 0.021177 | 0.0 | 3.32 Comm | 0.021554 | 0.021554 | 0.021554 | 0.0 | 3.37 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.13 Other | | 0.05914 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636337 -325.72589 -325.72589 -70.147536 102.36643 3.8290595 -316.6381 -325.72589 0 636400 -325.72644 -325.72644 -6.9086982 -18.789402 -8.3364942 6.3998021 -325.72644 0 636500 -325.72646 -325.72646 2.8432883 5.3263255 3.8747342 -0.67119481 -325.72646 0 636600 -325.72647 -325.72647 1.3035543 0.91549999 0.19115461 2.8040082 -325.72647 0 636700 -325.72647 -325.72647 0.17887143 0.10377287 0.27052084 0.16232059 -325.72647 0 636800 -325.72647 -325.72647 0.041181987 0.25056623 -0.4046458 0.27762553 -325.72647 0 636900 -325.72647 -325.72647 -0.006934201 -0.023593196 0.00023142813 0.0025591646 -325.72647 0 637000 -325.72647 -325.72647 -0.00086052081 8.2777111e-05 -0.0014856291 -0.0011787105 -325.72647 0 637100 -325.72647 -325.72647 -1.631966e-06 -1.8854123e-05 -2.0827913e-05 3.4786138e-05 -325.72647 0 637200 -325.72647 -325.72647 2.9416204e-08 1.9081996e-08 3.6683628e-08 3.2482988e-08 -325.72647 0 637240 -325.72647 -325.72647 8.8969315e-10 7.2479941e-10 -1.0673775e-08 1.2618055e-08 -325.72647 0 Loop time of 1.37248 on 1 procs for 903 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.725887953 -325.726466687 -325.726466687 Force two-norm initial, final = 0.429431 2.14929e-11 Force max component initial, final = 0.395772 1.57719e-11 Final line search alpha, max atom move = 1 1.57719e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0948 | 1.0948 | 1.0948 | 0.0 | 79.77 Neigh | 0.10478 | 0.10478 | 0.10478 | 0.0 | 7.63 Comm | 0.049276 | 0.049276 | 0.049276 | 0.0 | 3.59 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.02 Modify | 0.0017247 | 0.0017247 | 0.0017247 | 0.0 | 0.13 Other | | 0.1215 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 148 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637240 -325.7888 -325.7888 -77.365731 197.98152 14.797195 -444.87591 -325.7888 0 637300 -325.79003 -325.79003 2.2497737 -0.54268667 2.2159845 5.0760234 -325.79003 0 637400 -325.79006 -325.79006 -0.75926267 -3.2902616 -2.20284 3.2153136 -325.79006 0 637500 -325.79006 -325.79006 0.62131441 1.5511632 0.39602436 -0.083244297 -325.79006 0 637600 -325.79006 -325.79006 -0.0054791947 -0.042362272 0.016029961 0.0098947263 -325.79006 0 637700 -325.79006 -325.79006 -0.0065248162 -0.01300774 -0.063263829 0.05669712 -325.79006 0 637800 -325.79006 -325.79006 -0.00072324254 -0.00027817434 -0.00077090308 -0.0011206502 -325.79006 0 637846 -325.79006 -325.79006 -0.0010184552 -0.00046771181 -0.00074317975 -0.001844474 -325.79006 0 Loop time of 0.886332 on 1 procs for 606 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.788797992 -325.790058248 -325.790058248 Force two-norm initial, final = 0.629882 2.58345e-06 Force max component initial, final = 0.556002 2.30533e-06 Final line search alpha, max atom move = 1 2.30533e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73451 | 0.73451 | 0.73451 | 0.0 | 82.87 Neigh | 0.038806 | 0.038806 | 0.038806 | 0.0 | 4.38 Comm | 0.030404 | 0.030404 | 0.030404 | 0.0 | 3.43 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.13 Other | | 0.08125 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 54 Dangerous builds = 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 : 637846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637846 -325.87454 -325.87454 -116.5841 244.4073 21.072638 -615.23222 -325.87454 0 637900 -325.87686 -325.87686 18.521986 19.124409 39.359757 -2.9182067 -325.87686 0 638000 -325.87694 -325.87694 0.88236938 1.0377841 0.83205721 0.77726681 -325.87694 0 638100 -325.87694 -325.87694 0.31668391 0.57717658 -0.61683132 0.98970647 -325.87694 0 638200 -325.87694 -325.87694 -1.0645111 -1.3440378 -0.76809096 -1.0814046 -325.87694 0 638300 -325.87694 -325.87694 0.13453193 0.24205657 0.40117627 -0.23963704 -325.87694 0 638400 -325.87694 -325.87694 0.0031355359 0.042956594 0.025386617 -0.058936603 -325.87694 0 638500 -325.87694 -325.87694 0.16770068 0.15239408 0.2216912 0.12901674 -325.87694 0 638600 -325.87694 -325.87694 -0.00095284474 0.00054767792 0.015896286 -0.019302498 -325.87694 0 638700 -325.87694 -325.87694 -2.7937636e-05 -0.00011324844 -0.00012572688 0.00015516241 -325.87694 0 638800 -325.87694 -325.87694 -3.1219503e-07 -5.4049765e-06 6.1757896e-06 -1.7073982e-06 -325.87694 0 638900 -325.87694 -325.87694 -1.1346065e-08 1.7075086e-07 -2.8243188e-08 -1.7654586e-07 -325.87694 0 638906 -325.87694 -325.87694 2.233038e-08 5.1934712e-08 4.2020817e-08 -2.6964391e-08 -325.87694 0 Loop time of 1.5277 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.874542788 -325.876944633 -325.876944633 Force two-norm initial, final = 0.856068 9.93708e-11 Force max component initial, final = 0.768816 6.48797e-11 Final line search alpha, max atom move = 1 6.48797e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2724 | 1.2724 | 1.2724 | 0.0 | 83.29 Neigh | 0.060631 | 0.060631 | 0.060631 | 0.0 | 3.97 Comm | 0.05189 | 0.05189 | 0.05189 | 0.0 | 3.40 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.02 Modify | 0.0020201 | 0.0020201 | 0.0020201 | 0.0 | 0.13 Other | | 0.1405 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638906 -325.98264 -325.98264 -153.71707 285.19098 26.410154 -772.75236 -325.98264 0 639000 -325.98636 -325.98636 -2.7936456 -7.0047653 10.810371 -12.186543 -325.98636 0 639100 -325.98638 -325.98638 -0.028236595 1.8125182 -2.2832446 0.38601666 -325.98638 0 639200 -325.98638 -325.98638 -0.82101384 -1.330194 -1.5797568 0.44690928 -325.98638 0 639300 -325.98638 -325.98638 -0.0077813732 -0.021612923 -0.034201191 0.032469994 -325.98638 0 639400 -325.98638 -325.98638 0.022153986 0.055494148 0.0040829898 0.0068848202 -325.98638 0 639500 -325.98638 -325.98638 0.002445199 0.0079684902 0.022269344 -0.022902238 -325.98638 0 639526 -325.98638 -325.98638 -0.073346058 -0.090249507 -0.082012757 -0.04777591 -325.98638 0 Loop time of 0.912997 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.982641957 -325.986377852 -325.986377852 Force two-norm initial, final = 1.06466 0.000167952 Force max component initial, final = 0.965485 0.000112715 Final line search alpha, max atom move = 1 0.000112715 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74859 | 0.74859 | 0.74859 | 0.0 | 81.99 Neigh | 0.048046 | 0.048046 | 0.048046 | 0.0 | 5.26 Comm | 0.031802 | 0.031802 | 0.031802 | 0.0 | 3.48 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0011828 | 0.0011828 | 0.0011828 | 0.0 | 0.13 Other | | 0.08316 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 68 Dangerous builds = 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 : 639526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639526 -326.11082 -326.11082 -168.68325 345.35075 48.427516 -899.82801 -326.11082 0 639600 -326.11589 -326.11589 -36.099736 -42.206084 -77.188262 11.095137 -326.11589 0 639700 -326.11599 -326.11599 -0.88603828 -0.77307488 -2.1838734 0.29883349 -326.11599 0 639800 -326.11599 -326.11599 1.7300577 0.093633968 2.9955334 2.1010057 -326.11599 0 639900 -326.11599 -326.11599 -0.15567352 -0.053563527 -0.2319401 -0.18151694 -326.11599 0 639953 -326.11599 -326.11599 -0.00092739817 0.0025549152 0.018752671 -0.02408978 -326.11599 0 Loop time of 0.662479 on 1 procs for 427 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.110824735 -326.115992136 -326.115992136 Force two-norm initial, final = 1.24601 3.83969e-05 Force max component initial, final = 1.12399 3.00949e-05 Final line search alpha, max atom move = 1 3.00949e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51376 | 0.51376 | 0.51376 | 0.0 | 77.55 Neigh | 0.066229 | 0.066229 | 0.066229 | 0.0 | 10.00 Comm | 0.024502 | 0.024502 | 0.024502 | 0.0 | 3.70 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.13 Other | | 0.05705 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639953 -326.25689 -326.25689 -229.74728 309.492 60.125437 -1058.8593 -326.25689 0 640000 -326.26347 -326.26347 -15.467596 20.708429 -7.5390033 -59.572214 -326.26347 0 640100 -326.2638 -326.2638 10.364382 8.0201009 11.729195 11.343849 -326.2638 0 640200 -326.26383 -326.26383 2.2517849 4.8780667 1.3397098 0.53757802 -326.26383 0 640300 -326.26383 -326.26383 0.48820371 0.056358007 0.87353437 0.53471875 -326.26383 0 640400 -326.26383 -326.26383 -0.11631462 -0.12625786 -0.038773508 -0.18391249 -326.26383 0 640500 -326.26383 -326.26383 0.0066864753 -0.035660083 0.045159329 0.01056018 -326.26383 0 640544 -326.26383 -326.26383 7.0803884e-06 0.00020789648 -0.00014434745 -4.2307859e-05 -326.26383 0 Loop time of 0.988552 on 1 procs for 591 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 = -326.256893857 -326.263829988 -326.263829988 Force two-norm initial, final = 1.42558 3.73373e-07 Force max component initial, final = 1.32231 2.59486e-07 Final line search alpha, max atom move = 1 2.59486e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71081 | 0.71081 | 0.71081 | 0.0 | 71.90 Neigh | 0.15746 | 0.15746 | 0.15746 | 0.0 | 15.93 Comm | 0.039602 | 0.039602 | 0.039602 | 0.0 | 4.01 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0011215 | 0.0011215 | 0.0011215 | 0.0 | 0.11 Other | | 0.07939 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 224 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640544 -326.4159 -326.4159 -263.02481 275.74961 71.228606 -1136.0526 -326.4159 0 640600 -326.42378 -326.42378 -77.499025 -188.17577 76.417074 -120.73838 -326.42378 0 640700 -326.4241 -326.4241 4.4975148 6.4401958 -0.24289663 7.2952451 -326.4241 0 640800 -326.42411 -326.42411 -0.22506297 1.9572004 -1.3590969 -1.2732923 -326.42411 0 640900 -326.42411 -326.42411 -0.00034759733 0.0072321717 -0.0036655792 -0.0046093845 -326.42411 0 641000 -326.42411 -326.42411 -0.012012384 -0.0014190426 0.0098756919 -0.044493801 -326.42411 0 641003 -326.42411 -326.42411 -0.024188906 -0.018654887 -0.032567508 -0.021344321 -326.42411 0 Loop time of 0.715091 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 = -326.415896638 -326.424107313 -326.424107313 Force two-norm initial, final = 1.5132 5.43868e-05 Force max component initial, final = 1.41825 4.06455e-05 Final line search alpha, max atom move = 1 4.06455e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55339 | 0.55339 | 0.55339 | 0.0 | 77.39 Neigh | 0.072999 | 0.072999 | 0.072999 | 0.0 | 10.21 Comm | 0.026509 | 0.026509 | 0.026509 | 0.0 | 3.71 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.12 Other | | 0.06114 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641003 -326.58208 -326.58208 -252.81043 292.11087 106.34307 -1156.8852 -326.58208 0 641100 -326.59082 -326.59082 -5.3536355 -4.0867662 5.0148365 -16.988977 -326.59082 0 641200 -326.59086 -326.59086 -0.7186491 -1.3918592 -1.3133157 0.54922762 -326.59086 0 641300 -326.59086 -326.59086 0.95603641 -0.14465974 0.24155885 2.7712101 -326.59086 0 641400 -326.59086 -326.59086 -0.21274093 -0.23404828 -0.3309801 -0.07319441 -326.59086 0 641500 -326.59086 -326.59086 -0.002481602 -0.0021481747 -0.0048297497 -0.00046688165 -326.59086 0 641600 -326.59086 -326.59086 -1.3238899e-05 -0.00050260429 0.00031835325 0.00014453434 -326.59086 0 641700 -326.59086 -326.59086 2.8585844e-06 1.0332221e-05 -0.00014008262 0.00013832615 -326.59086 0 641800 -326.59086 -326.59086 -7.1019973e-09 -2.8165476e-08 2.347082e-09 4.5124019e-09 -326.59086 0 Loop time of 1.18353 on 1 procs for 797 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 = -326.582077298 -326.590864098 -326.590864098 Force two-norm initial, final = 1.54815 3.71016e-11 Force max component initial, final = 1.44375 3.51294e-11 Final line search alpha, max atom move = 1 3.51294e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9583 | 0.9583 | 0.9583 | 0.0 | 80.97 Neigh | 0.075413 | 0.075413 | 0.075413 | 0.0 | 6.37 Comm | 0.041932 | 0.041932 | 0.041932 | 0.0 | 3.54 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.0015335 | 0.0015335 | 0.0015335 | 0.0 | 0.13 Other | | 0.1061 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641800 -326.74966 -326.74966 -285.62936 192.93254 137.21947 -1187.0401 -326.74966 0 641900 -326.75868 -326.75868 5.542526 6.5695102 6.6237346 3.4343333 -326.75868 0 642000 -326.75878 -326.75878 -1.052435 -2.9429113 -1.1072266 0.89283288 -326.75878 0 642100 -326.7588 -326.7588 -1.7636008 -3.8401505 0.48540921 -1.9360611 -326.7588 0 642200 -326.7588 -326.7588 -0.059878613 -0.20693224 0.45638329 -0.42908689 -326.7588 0 642300 -326.7588 -326.7588 1.9377303 2.3433303 2.0857751 1.3840855 -326.7588 0 642400 -326.7588 -326.7588 0.039091007 0.039179638 0.022849239 0.055244144 -326.7588 0 642500 -326.7588 -326.7588 -0.0017762599 4.3422895e-05 -0.00037142772 -0.0050007749 -326.7588 0 642600 -326.7588 -326.7588 1.4814851e-07 -2.1087822e-06 3.5949805e-06 -1.0417528e-06 -326.7588 0 642700 -326.7588 -326.7588 -2.0055515e-09 -4.4003468e-09 -1.1169095e-09 -4.9939828e-10 -326.7588 0 642703 -326.7588 -326.7588 -1.1894401e-08 -1.5119316e-08 -3.4532455e-08 1.3968569e-08 -326.7588 0 Loop time of 1.38377 on 1 procs for 903 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.749664535 -326.758797497 -326.758797497 Force two-norm initial, final = 1.56327 5.04886e-11 Force max component initial, final = 1.48088 4.30658e-11 Final line search alpha, max atom move = 1 4.30658e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0877 | 1.0877 | 1.0877 | 0.0 | 78.60 Neigh | 0.12182 | 0.12182 | 0.12182 | 0.0 | 8.80 Comm | 0.051246 | 0.051246 | 0.051246 | 0.0 | 3.70 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.02 Modify | 0.0017447 | 0.0017447 | 0.0017447 | 0.0 | 0.13 Other | | 0.121 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 172 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642703 -326.91095 -326.91095 -357.19691 -52.351385 162.81774 -1182.0571 -326.91095 0 642800 -326.91968 -326.91968 -2.9441188 7.7001295 2.1693766 -18.701863 -326.91968 0 642900 -326.9198 -326.9198 -2.752111 -3.9461272 0.029479843 -4.3396856 -326.9198 0 643000 -326.9198 -326.9198 2.7963779 5.3404264 1.522231 1.5264762 -326.9198 0 643100 -326.9198 -326.9198 -0.0027721876 -0.1059976 0.078962292 0.018718749 -326.9198 0 643200 -326.9198 -326.9198 0.11853465 -0.036318538 0.1503215 0.24160099 -326.9198 0 643300 -326.9198 -326.9198 0.00042465932 -0.00011521006 0.00038554723 0.0010036408 -326.9198 0 643303 -326.9198 -326.9198 0.00042360386 0.0012850282 -0.00017172367 0.0001575071 -326.9198 0 Loop time of 0.927389 on 1 procs for 600 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.910948739 -326.919799696 -326.919799696 Force two-norm initial, final = 1.54053 1.9665e-06 Force max component initial, final = 1.47415 1.60179e-06 Final line search alpha, max atom move = 1 1.60179e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72674 | 0.72674 | 0.72674 | 0.0 | 78.36 Neigh | 0.085318 | 0.085318 | 0.085318 | 0.0 | 9.20 Comm | 0.033988 | 0.033988 | 0.033988 | 0.0 | 3.66 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.12 Other | | 0.08001 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 122 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643303 -327.05646 -327.05646 -279.10639 -60.554902 214.21556 -990.97982 -327.05646 0 643400 -327.06305 -327.06305 -2.1303474 -5.5267649 3.880722 -4.7449992 -327.06305 0 643500 -327.06307 -327.06307 1.0962109 1.9946106 -0.53138086 1.8254031 -327.06307 0 643600 -327.06307 -327.06307 -0.75265721 -0.65354593 -1.3534738 -0.25095185 -327.06307 0 643700 -327.06307 -327.06307 -0.45743302 -0.62176329 -0.38939931 -0.36113646 -327.06307 0 643800 -327.06307 -327.06307 0.054209347 0.057264215 0.060861955 0.044501872 -327.06307 0 643900 -327.06307 -327.06307 -0.00018514704 -0.00035104905 -0.00011499929 -8.9392774e-05 -327.06307 0 644000 -327.06307 -327.06307 5.4874908e-06 6.2283451e-05 2.6864294e-05 -7.2685272e-05 -327.06307 0 644100 -327.06307 -327.06307 8.5322058e-10 -9.6186473e-09 9.8593351e-09 2.3189739e-09 -327.06307 0 644101 -327.06307 -327.06307 -1.1004943e-07 -8.3000141e-08 -5.9443727e-08 -1.8770442e-07 -327.06307 0 Loop time of 1.16358 on 1 procs for 798 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.056460118 -327.063068355 -327.063068355 Force two-norm initial, final = 1.31151 2.66844e-10 Force max component initial, final = 1.23535 2.34023e-10 Final line search alpha, max atom move = 1 2.34023e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96411 | 0.96411 | 0.96411 | 0.0 | 82.86 Neigh | 0.051747 | 0.051747 | 0.051747 | 0.0 | 4.45 Comm | 0.039747 | 0.039747 | 0.039747 | 0.0 | 3.42 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.02 Modify | 0.0015411 | 0.0015411 | 0.0015411 | 0.0 | 0.13 Other | | 0.1062 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644101 -327.17304 -327.17304 -182.80971 -87.54643 275.09379 -735.9765 -327.17304 0 644200 -327.17686 -327.17686 -4.2413562 -4.8100331 -15.8355 7.9214644 -327.17686 0 644300 -327.1769 -327.1769 0.27178507 0.11836975 0.18394451 0.51304096 -327.1769 0 644400 -327.1769 -327.1769 0.089183861 -0.47627833 0.18933764 0.55449227 -327.1769 0 644500 -327.1769 -327.1769 0.40626412 0.33887699 0.69041044 0.18950492 -327.1769 0 644600 -327.1769 -327.1769 -0.00055472091 0.013521468 0.0037195022 -0.018905133 -327.1769 0 644700 -327.1769 -327.1769 -0.0011188149 -0.00010398288 0.0044978097 -0.0077502716 -327.1769 0 644800 -327.1769 -327.1769 -0.00067382231 0.0010456102 -0.00097597704 -0.0020911001 -327.1769 0 644900 -327.1769 -327.1769 -1.8336206e-09 -1.1598489e-09 -8.4008238e-09 4.059811e-09 -327.1769 0 644938 -327.1769 -327.1769 -6.8730303e-09 -4.6217078e-09 -6.1673154e-09 -9.8300677e-09 -327.1769 0 Loop time of 1.25075 on 1 procs for 837 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.173040485 -327.176903587 -327.176903587 Force two-norm initial, final = 1.02066 1.66862e-11 Force max component initial, final = 0.91716 1.2252e-11 Final line search alpha, max atom move = 1 1.2252e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0095 | 1.0095 | 1.0095 | 0.0 | 80.71 Neigh | 0.082834 | 0.082834 | 0.082834 | 0.0 | 6.62 Comm | 0.044537 | 0.044537 | 0.044537 | 0.0 | 3.56 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.0016224 | 0.0016224 | 0.0016224 | 0.0 | 0.13 Other | | 0.112 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 118 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644938 -327.25061 -327.25061 -121.91383 -202.46228 324.49406 -487.77328 -327.25061 0 645000 -327.25237 -327.25237 5.0193316 -0.98302539 6.8998429 9.1411773 -327.25237 0 645100 -327.2524 -327.2524 -0.75136893 0.33947031 0.90643173 -3.5000088 -327.2524 0 645200 -327.2524 -327.2524 -0.0052378535 0.22911807 0.64244392 -0.88727555 -327.2524 0 645300 -327.2524 -327.2524 -0.58445043 -0.52241844 -0.53731321 -0.69361965 -327.2524 0 645400 -327.2524 -327.2524 -0.2429429 -0.33712452 -0.31961388 -0.072090309 -327.2524 0 645500 -327.2524 -327.2524 0.019918395 -0.0085012634 0.02293558 0.045320869 -327.2524 0 645600 -327.2524 -327.2524 0.0068612189 0.01103746 0.012811646 -0.0032654498 -327.2524 0 645700 -327.2524 -327.2524 -0.00040862149 -0.00033767431 -0.00047713137 -0.00041105879 -327.2524 0 645760 -327.2524 -327.2524 -5.6104209e-07 5.725179e-06 7.3175773e-08 -7.481481e-06 -327.2524 0 Loop time of 1.18777 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.250606412 -327.252400064 -327.252400064 Force two-norm initial, final = 0.792858 1.23302e-08 Force max component initial, final = 0.607733 9.32231e-09 Final line search alpha, max atom move = 1 9.32231e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99169 | 0.99169 | 0.99169 | 0.0 | 83.49 Neigh | 0.044412 | 0.044412 | 0.044412 | 0.0 | 3.74 Comm | 0.040466 | 0.040466 | 0.040466 | 0.0 | 3.41 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.0015843 | 0.0015843 | 0.0015843 | 0.0 | 0.13 Other | | 0.1094 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 63 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645760 -327.2873 -327.2873 -58.434063 -280.46647 329.64113 -224.47685 -327.2873 0 645800 -327.28776 -327.28776 5.7743617 34.100178 5.0076572 -21.78475 -327.28776 0 645900 -327.28778 -327.28778 -1.087015 -3.06589 2.4313486 -2.6265037 -327.28778 0 646000 -327.28779 -327.28779 -4.386708 -0.82670682 -4.1705167 -8.1629005 -327.28779 0 646100 -327.28779 -327.28779 0.41170746 0.42473758 0.42708502 0.38329978 -327.28779 0 646200 -327.28779 -327.28779 -4.1338151e-05 -0.003244199 -0.0017268223 0.0048470069 -327.28779 0 646271 -327.28779 -327.28779 5.3598502e-05 0.00016825327 -0.00012967597 0.0001222182 -327.28779 0 Loop time of 0.774675 on 1 procs for 511 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.28729947 -327.287789719 -327.287789719 Force two-norm initial, final = 0.613678 3.94225e-07 Force max component initial, final = 0.410651 2.09631e-07 Final line search alpha, max atom move = 1 2.09631e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61758 | 0.61758 | 0.61758 | 0.0 | 79.72 Neigh | 0.059517 | 0.059517 | 0.059517 | 0.0 | 7.68 Comm | 0.02795 | 0.02795 | 0.02795 | 0.0 | 3.61 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.13 Other | | 0.06849 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 84 Dangerous builds = 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 : 646271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646271 -327.28574 -327.28574 18.441773 -359.03857 385.02045 29.343443 -327.28574 0 646300 -327.28589 -327.28589 0.49252806 -1.6932233 4.6269815 -1.456174 -327.28589 0 646400 -327.2859 -327.2859 0.28807373 0.15796181 0.26296521 0.44329416 -327.2859 0 646500 -327.2859 -327.2859 0.002142215 0.014102143 -0.036868465 0.029192967 -327.2859 0 646600 -327.2859 -327.2859 -7.3472647e-07 1.3081926e-05 -1.9153293e-05 3.8671876e-06 -327.2859 0 646700 -327.2859 -327.2859 1.4782612e-08 1.4601782e-08 1.7148208e-08 1.2597847e-08 -327.2859 0 646774 -327.2859 -327.2859 -2.2753627e-09 2.498432e-09 -7.2111723e-09 -2.1133477e-09 -327.2859 0 Loop time of 0.710555 on 1 procs for 503 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 = -327.285735249 -327.285896624 -327.285896624 Force two-norm initial, final = 0.65727 1.12857e-11 Force max component initial, final = 0.479612 8.98042e-12 Final line search alpha, max atom move = 1 8.98042e-12 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60801 | 0.60801 | 0.60801 | 0.0 | 85.57 Neigh | 0.011258 | 0.011258 | 0.011258 | 0.0 | 1.58 Comm | 0.023386 | 0.023386 | 0.023386 | 0.0 | 3.29 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.13 Other | | 0.0668 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 16 Dangerous builds = 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 : 646774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646774 -327.25182 -327.25182 54.496831 -456.39656 390.7965 229.09055 -327.25182 0 646800 -327.25233 -327.25233 -1.0261285 -3.3141179 -7.5803847 7.816117 -327.25233 0 646900 -327.25237 -327.25237 0.90290133 2.0937784 0.14876908 0.46615654 -327.25237 0 647000 -327.25237 -327.25237 0.12343576 0.11269772 0.40315247 -0.14554292 -327.25237 0 647100 -327.25237 -327.25237 0.10796724 -0.15515577 0.12755579 0.3515017 -327.25237 0 647200 -327.25237 -327.25237 -0.015178993 -0.023087846 -0.015280318 -0.0071688138 -327.25237 0 647300 -327.25237 -327.25237 -0.0003776971 -9.7604584e-05 -0.00052266125 -0.00051282547 -327.25237 0 647400 -327.25237 -327.25237 -3.5159545e-05 0.00012062343 -0.00018701864 -3.9083424e-05 -327.25237 0 647426 -327.25237 -327.25237 -2.3026012e-05 -3.0963272e-05 -1.8182191e-05 -1.9932572e-05 -327.25237 0 Loop time of 0.95856 on 1 procs for 652 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.251821143 -327.25236928 -327.25236928 Force two-norm initial, final = 0.805683 6.37419e-08 Force max component initial, final = 0.568534 3.85864e-08 Final line search alpha, max atom move = 1 3.85864e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79124 | 0.79124 | 0.79124 | 0.0 | 82.54 Neigh | 0.046241 | 0.046241 | 0.046241 | 0.0 | 4.82 Comm | 0.03263 | 0.03263 | 0.03263 | 0.0 | 3.40 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0012431 | 0.0012431 | 0.0012431 | 0.0 | 0.13 Other | | 0.08699 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 56 Dangerous builds = 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 : 647426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647426 -327.19572 -327.19572 92.595304 -472.90158 377.45941 373.22809 -327.19572 0 647500 -327.19682 -327.19682 -0.17728368 -18.096029 12.864348 4.6998301 -327.19682 0 647600 -327.19684 -327.19684 -0.10547116 -1.0029611 0.023083332 0.66346425 -327.19684 0 647700 -327.19684 -327.19684 -0.05477485 -0.41652868 0.043974944 0.20822919 -327.19684 0 647797 -327.19684 -327.19684 -0.025549825 -0.014073606 -0.031246669 -0.031329199 -327.19684 0 Loop time of 0.571019 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 = -327.195722101 -327.196835836 -327.196835836 Force two-norm initial, final = 0.896219 6.67334e-05 Force max component initial, final = 0.589126 3.90257e-05 Final line search alpha, max atom move = 1 3.90257e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45191 | 0.45191 | 0.45191 | 0.0 | 79.14 Neigh | 0.048132 | 0.048132 | 0.048132 | 0.0 | 8.43 Comm | 0.020633 | 0.020633 | 0.020633 | 0.0 | 3.61 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.13 Other | | 0.04953 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 68 Dangerous builds = 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 : 647797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647797 -327.12809 -327.12809 113.92357 -455.57085 347.10337 450.23819 -327.12809 0 647800 -327.12837 -327.12837 -35.577685 -88.766843 -220.78822 202.82201 -327.12837 0 647900 -327.12956 -327.12956 -0.4322384 -0.95816265 0.9902044 -1.3287569 -327.12956 0 648000 -327.12957 -327.12957 0.98955495 2.3027651 1.544069 -0.87816926 -327.12957 0 648100 -327.12957 -327.12957 0.23370273 0.42981278 0.49064003 -0.21934464 -327.12957 0 648200 -327.12957 -327.12957 0.21219508 0.32020934 0.53027045 -0.21389456 -327.12957 0 648300 -327.12957 -327.12957 0.0094320414 0.010309948 0.0069618487 0.011024327 -327.12957 0 648400 -327.12957 -327.12957 0.0027043666 0.0035186391 -0.00059647774 0.0051909383 -327.12957 0 648500 -327.12957 -327.12957 0.0013300375 0.0012105818 -0.00088163751 0.0036611681 -327.12957 0 648582 -327.12957 -327.12957 3.2605671e-07 3.2630744e-07 2.1126296e-07 4.4059973e-07 -327.12957 0 Loop time of 1.14864 on 1 procs for 785 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 = -327.128085684 -327.129572671 -327.129572671 Force two-norm initial, final = 0.922368 7.46982e-10 Force max component initial, final = 0.567589 5.48886e-10 Final line search alpha, max atom move = 1 5.48886e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94748 | 0.94748 | 0.94748 | 0.0 | 82.49 Neigh | 0.055685 | 0.055685 | 0.055685 | 0.0 | 4.85 Comm | 0.03945 | 0.03945 | 0.03945 | 0.0 | 3.43 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0014904 | 0.0014904 | 0.0014904 | 0.0 | 0.13 Other | | 0.1043 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648582 -327.0584 -327.0584 119.53413 -409.71022 303.69881 464.61382 -327.0584 0 648600 -327.0597 -327.0597 76.367681 21.943595 134.52563 72.633819 -327.0597 0 648700 -327.05991 -327.05991 4.3786659 3.8241248 8.315151 0.99672194 -327.05991 0 648800 -327.05991 -327.05991 -0.91573244 -1.3644736 -0.68610069 -0.69662301 -327.05991 0 648900 -327.05991 -327.05991 -0.39067005 -0.60662752 0.10952691 -0.67490954 -327.05991 0 649000 -327.05991 -327.05991 -0.1748583 -0.41505265 0.38017952 -0.48970178 -327.05991 0 649100 -327.05991 -327.05991 -0.038098462 -0.027343495 -0.056634906 -0.030316986 -327.05991 0 649188 -327.05991 -327.05991 -0.00040535811 -0.00057717944 -0.00021996367 -0.00041893123 -327.05991 0 Loop time of 0.897549 on 1 procs for 606 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 = -327.058396398 -327.059910059 -327.059910059 Force two-norm initial, final = 0.87591 1.13765e-06 Force max component initial, final = 0.578923 7.19471e-07 Final line search alpha, max atom move = 1 7.19471e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73393 | 0.73393 | 0.73393 | 0.0 | 81.77 Neigh | 0.049556 | 0.049556 | 0.049556 | 0.0 | 5.52 Comm | 0.031548 | 0.031548 | 0.031548 | 0.0 | 3.51 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.13 Other | | 0.08115 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649188 -326.99456 -326.99456 128.07505 -320.28103 272.19591 432.31027 -326.99456 0 649200 -326.99557 -326.99557 14.208422 26.240684 14.00937 2.3752134 -326.99557 0 649300 -326.99583 -326.99583 -3.3391122 5.133211 -6.0347501 -9.1157976 -326.99583 0 649400 -326.99584 -326.99584 -0.26108045 -0.99081308 -0.53234848 0.7399202 -326.99584 0 649500 -326.99584 -326.99584 -0.46263466 -0.39983131 -0.72156737 -0.26650531 -326.99584 0 649600 -326.99584 -326.99584 0.51280553 0.83909065 0.35511129 0.34421466 -326.99584 0 649700 -326.99584 -326.99584 0.024157241 0.035123392 0.12423496 -0.086886627 -326.99584 0 649800 -326.99584 -326.99584 0.0047742312 -0.0053525944 0.007039114 0.012636174 -326.99584 0 649805 -326.99584 -326.99584 -0.0043316501 -0.0071232395 0.003390714 -0.0092624248 -326.99584 0 Loop time of 0.909344 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.994564651 -326.995842522 -326.995842522 Force two-norm initial, final = 0.767247 1.99269e-05 Force max component initial, final = 0.538739 1.15422e-05 Final line search alpha, max atom move = 1 1.15422e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74677 | 0.74677 | 0.74677 | 0.0 | 82.12 Neigh | 0.046626 | 0.046626 | 0.046626 | 0.0 | 5.13 Comm | 0.031715 | 0.031715 | 0.031715 | 0.0 | 3.49 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.0012124 | 0.0012124 | 0.0012124 | 0.0 | 0.13 Other | | 0.08282 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649805 -326.9432 -326.9432 124.26843 -229.37418 208.87678 393.30268 -326.9432 0 649900 -326.94411 -326.94411 1.7044235 1.7661536 -8.1937654 11.540882 -326.94411 0 650000 -326.94411 -326.94411 -1.0736422 -2.1780898 -1.2931482 0.25031136 -326.94411 0 650100 -326.94411 -326.94411 -0.076157382 -0.086721058 -0.14767894 0.0059278469 -326.94411 0 650200 -326.94411 -326.94411 -0.020121066 -0.030324505 -0.011940942 -0.018097752 -326.94411 0 650213 -326.94411 -326.94411 -0.0023159708 -0.010132299 0.013812128 -0.010627742 -326.94411 0 Loop time of 0.610995 on 1 procs for 408 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 = -326.94319773 -326.944114535 -326.944114535 Force two-norm initial, final = 0.637246 4.35374e-05 Force max component initial, final = 0.490202 1.72155e-05 Final line search alpha, max atom move = 1 1.72155e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49155 | 0.49155 | 0.49155 | 0.0 | 80.45 Neigh | 0.042259 | 0.042259 | 0.042259 | 0.0 | 6.92 Comm | 0.021822 | 0.021822 | 0.021822 | 0.0 | 3.57 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.13 Other | | 0.05446 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650213 -326.90761 -326.90761 97.633308 -137.67646 146.63817 283.93821 -326.90761 0 650300 -326.90808 -326.90808 -0.54379007 0.27577538 -3.0077447 1.1005991 -326.90808 0 650400 -326.90809 -326.90809 -3.133845 -0.91533818 -1.9241721 -6.5620247 -326.90809 0 650500 -326.90809 -326.90809 -0.12202984 -0.010944962 -0.14652222 -0.20862233 -326.90809 0 650600 -326.90809 -326.90809 0.071273458 0.070551085 0.10309413 0.04017516 -326.90809 0 650631 -326.90809 -326.90809 -0.00014053032 -0.0012311435 -0.0011009273 0.0019104798 -326.90809 0 Loop time of 0.607623 on 1 procs for 418 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.907609908 -326.908087287 -326.908087287 Force two-norm initial, final = 0.44293 4.42898e-06 Force max component initial, final = 0.35394 2.38144e-06 Final line search alpha, max atom move = 1 2.38144e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50166 | 0.50166 | 0.50166 | 0.0 | 82.56 Neigh | 0.028244 | 0.028244 | 0.028244 | 0.0 | 4.65 Comm | 0.021004 | 0.021004 | 0.021004 | 0.0 | 3.46 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.13 Other | | 0.05578 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 650631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650631 -326.89063 -326.89063 31.424229 -117.58849 101.27496 110.58622 -326.89063 0 650700 -326.89072 -326.89072 -0.19849299 0.8746252 0.54640106 -2.0165052 -326.89072 0 650800 -326.89072 -326.89072 -0.27234948 0.32467463 -0.72620036 -0.41552271 -326.89072 0 650900 -326.89072 -326.89072 0.10622415 -0.2299838 0.24030367 0.30835258 -326.89072 0 651000 -326.89072 -326.89072 -0.16894516 -0.34341932 0.0048573814 -0.16827354 -326.89072 0 651100 -326.89072 -326.89072 -0.0088132305 -0.057623306 0.046396331 -0.015212717 -326.89072 0 651200 -326.89072 -326.89072 0.00072789796 0.00011491864 0.0008269394 0.0012418359 -326.89072 0 651300 -326.89072 -326.89072 7.6827131e-06 -0.00033942655 -3.2267299e-05 0.00039474199 -326.89072 0 651400 -326.89072 -326.89072 1.1992536e-06 1.5256949e-06 1.0737593e-06 9.9830651e-07 -326.89072 0 651439 -326.89072 -326.89072 -4.3972937e-08 -6.6209307e-08 -2.5173746e-08 -4.0535757e-08 -326.89072 0 Loop time of 1.13139 on 1 procs for 808 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 = -326.890630018 -326.890723521 -326.890723521 Force two-norm initial, final = 0.241001 1.02142e-10 Force max component initial, final = 0.146594 8.25501e-11 Final line search alpha, max atom move = 1 8.25501e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97014 | 0.97014 | 0.97014 | 0.0 | 85.75 Neigh | 0.014062 | 0.014062 | 0.014062 | 0.0 | 1.24 Comm | 0.037334 | 0.037334 | 0.037334 | 0.0 | 3.30 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.02 Modify | 0.0015569 | 0.0015569 | 0.0015569 | 0.0 | 0.14 Other | | 0.108 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 651439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651439 -326.89246 -326.89246 -1.0070301 42.531283 -28.027967 -17.524407 -326.89246 0 651500 -326.89247 -326.89247 3.2824716 3.9199688 4.0069137 1.9205324 -326.89247 0 651600 -326.89247 -326.89247 0.12383248 0.021210896 -0.75711202 1.1073986 -326.89247 0 651700 -326.89247 -326.89247 1.197267 1.7786292 1.0734144 0.73975755 -326.89247 0 651800 -326.89247 -326.89247 -0.084106359 -0.40681555 -0.062871181 0.21736765 -326.89247 0 651900 -326.89247 -326.89247 -0.049896553 -0.1968107 -0.23123276 0.2783538 -326.89247 0 652000 -326.89247 -326.89247 0.016031772 0.019988353 0.032749237 -0.0046422744 -326.89247 0 652100 -326.89247 -326.89247 -0.00037607182 -0.00043956946 -0.0015896207 0.0009009747 -326.89247 0 652200 -326.89247 -326.89247 -0.00039668415 -0.00045645687 -0.00033899058 -0.00039460499 -326.89247 0 652221 -326.89247 -326.89247 2.1727845e-07 2.2826627e-07 1.8526335e-07 2.3830573e-07 -326.89247 0 Loop time of 1.09101 on 1 procs for 782 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.89245619 -326.892468669 -326.892468669 Force two-norm initial, final = 0.0689128 1.00599e-09 Force max component initial, final = 0.0530241 2.971e-10 Final line search alpha, max atom move = 1 2.971e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94311 | 0.94311 | 0.94311 | 0.0 | 86.44 Neigh | 0.0056634 | 0.0056634 | 0.0056634 | 0.0 | 0.52 Comm | 0.035741 | 0.035741 | 0.035741 | 0.0 | 3.28 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.02 Modify | 0.0015109 | 0.0015109 | 0.0015109 | 0.0 | 0.14 Other | | 0.1047 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 8 Dangerous builds = 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 : 652221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652221 -326.91431 -326.91431 -1.9760493 173.67016 -80.981518 -98.61679 -326.91431 0 652300 -326.91443 -326.91443 -2.1131276 -3.4791973 -2.3756861 -0.48449954 -326.91443 0 652400 -326.91443 -326.91443 0.29859051 0.91580141 0.84764618 -0.86767607 -326.91443 0 652500 -326.91443 -326.91443 0.087632023 0.099400183 0.106503 0.056992886 -326.91443 0 652600 -326.91443 -326.91443 -0.0030138991 -0.0013534349 -0.0087739231 0.0010856608 -326.91443 0 652620 -326.91443 -326.91443 -0.0010450153 0.0063952173 0.0070406102 -0.016570874 -326.91443 0 Loop time of 0.567171 on 1 procs for 399 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 = -326.914311058 -326.91443055 -326.91443055 Force two-norm initial, final = 0.273479 2.50872e-05 Force max component initial, final = 0.216516 2.06599e-05 Final line search alpha, max atom move = 1 2.06599e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47892 | 0.47892 | 0.47892 | 0.0 | 84.44 Neigh | 0.015434 | 0.015434 | 0.015434 | 0.0 | 2.72 Comm | 0.018966 | 0.018966 | 0.018966 | 0.0 | 3.34 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.14 Other | | 0.05294 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652620 -326.95326 -326.95326 -30.73651 241.98335 -120.63785 -213.55503 -326.95326 0 652700 -326.95369 -326.95369 -1.7401447 -2.3635544 -6.4710324 3.6141526 -326.95369 0 652800 -326.95369 -326.95369 -0.20805133 -0.20189811 -0.15722714 -0.26502875 -326.95369 0 652900 -326.9537 -326.9537 -0.13424437 0.10281116 -0.90870217 0.40315791 -326.9537 0 653000 -326.9537 -326.9537 0.027910035 0.068319563 -0.048991962 0.064402503 -326.9537 0 653040 -326.9537 -326.9537 0.0010083832 0.00019445717 0.0014705844 0.0013601079 -326.9537 0 Loop time of 0.643578 on 1 procs for 420 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.953264891 -326.95369539 -326.95369539 Force two-norm initial, final = 0.439391 4.68413e-06 Force max component initial, final = 0.30168 1.83345e-06 Final line search alpha, max atom move = 1 1.83345e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50659 | 0.50659 | 0.50659 | 0.0 | 78.71 Neigh | 0.055102 | 0.055102 | 0.055102 | 0.0 | 8.56 Comm | 0.02382 | 0.02382 | 0.02382 | 0.0 | 3.70 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.13 Other | | 0.05712 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653040 -327.00616 -327.00616 -104.27337 254.32036 -206.19929 -360.94118 -327.00616 0 653100 -327.00708 -327.00708 1.8155186 3.4017444 5.8347763 -3.7899647 -327.00708 0 653200 -327.0071 -327.0071 -0.22531588 -1.016389 1.0399186 -0.69947724 -327.0071 0 653300 -327.0071 -327.0071 -0.91315554 -0.18395502 -1.2858371 -1.2696745 -327.0071 0 653400 -327.0071 -327.0071 -0.044392852 -0.013370378 -0.081428408 -0.038379771 -327.0071 0 653482 -327.0071 -327.0071 -0.0017608293 -0.0031291389 -0.00043678639 -0.0017165627 -327.0071 0 Loop time of 0.660443 on 1 procs for 442 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.00616494 -327.007102862 -327.007102862 Force two-norm initial, final = 0.621597 4.50215e-06 Force max component initial, final = 0.449968 3.89985e-06 Final line search alpha, max atom move = 1 3.89985e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53131 | 0.53131 | 0.53131 | 0.0 | 80.45 Neigh | 0.044953 | 0.044953 | 0.044953 | 0.0 | 6.81 Comm | 0.023693 | 0.023693 | 0.023693 | 0.0 | 3.59 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.13 Other | | 0.0595 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653482 -327.06975 -327.06975 -121.36268 325.32125 -265.05522 -424.35409 -327.06975 0 653500 -327.07091 -327.07091 7.5770554 42.816192 -9.9061767 -10.178849 -327.07091 0 653600 -327.07116 -327.07116 7.1706795 1.8808651 28.786112 -9.1549388 -327.07116 0 653700 -327.07117 -327.07117 -0.55157654 -0.71710129 -0.089203346 -0.84842499 -327.07117 0 653800 -327.07117 -327.07117 0.076947718 -0.1043169 0.34300862 -0.0078485669 -327.07117 0 653900 -327.07117 -327.07117 0.057771141 0.14433224 -0.40293384 0.43191503 -327.07117 0 653948 -327.07117 -327.07117 0.0028307203 0.011811784 -0.02628156 0.022961938 -327.07117 0 Loop time of 0.701357 on 1 procs for 466 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.069749179 -327.071167817 -327.071167817 Force two-norm initial, final = 0.759722 4.63111e-05 Force max component initial, final = 0.528961 3.27606e-05 Final line search alpha, max atom move = 1 3.27606e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56024 | 0.56024 | 0.56024 | 0.0 | 79.88 Neigh | 0.051821 | 0.051821 | 0.051821 | 0.0 | 7.39 Comm | 0.025383 | 0.025383 | 0.025383 | 0.0 | 3.62 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.13 Other | | 0.06286 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 653948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653948 -327.1367 -327.1367 -74.322542 424.05857 -257.53992 -389.48627 -327.1367 0 654000 -327.13798 -327.13798 14.225577 10.59101 15.484636 16.601086 -327.13798 0 654100 -327.138 -327.138 -3.852269 -5.6678134 -1.5742297 -4.314764 -327.138 0 654200 -327.138 -327.138 1.084667 1.0886297 1.1413286 1.0240426 -327.138 0 654300 -327.138 -327.138 0.18570056 0.52789103 -0.90313428 0.93234492 -327.138 0 654400 -327.138 -327.138 -0.31811466 -0.09685078 -0.36669737 -0.49079583 -327.138 0 654500 -327.138 -327.138 -0.053910496 -0.041579585 -0.055210573 -0.06494133 -327.138 0 654600 -327.138 -327.138 0.00077149432 0.012075148 -0.057827115 0.04806645 -327.138 0 654700 -327.138 -327.138 0.00022074755 0.00026892984 0.00021153721 0.0001817756 -327.138 0 654800 -327.138 -327.138 8.5983535e-08 -5.5129829e-07 -4.0435972e-07 1.2136086e-06 -327.138 0 654900 -327.138 -327.138 2.1092087e-09 1.2984424e-09 4.5649816e-09 4.642021e-10 -327.138 0 654908 -327.138 -327.138 1.0849859e-09 -2.825606e-09 5.9131717e-09 1.6739205e-10 -327.138 0 Loop time of 1.37421 on 1 procs for 960 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.136701807 -327.138004436 -327.138004436 Force two-norm initial, final = 0.801367 1.01427e-11 Force max component initial, final = 0.528506 7.37032e-12 Final line search alpha, max atom move = 1 7.37032e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1486 | 1.1486 | 1.1486 | 0.0 | 83.58 Neigh | 0.047455 | 0.047455 | 0.047455 | 0.0 | 3.45 Comm | 0.047039 | 0.047039 | 0.047039 | 0.0 | 3.42 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.02 Modify | 0.0018921 | 0.0018921 | 0.0018921 | 0.0 | 0.14 Other | | 0.129 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654908 -327.19753 -327.19753 -96.889466 448.6333 -339.27887 -400.02283 -327.19753 0 655000 -327.19882 -327.19882 -23.235948 -28.29852 -26.944036 -14.465287 -327.19882 0 655100 -327.19882 -327.19882 -0.40470578 1.6513768 -1.2830454 -1.5824488 -327.19882 0 655200 -327.19882 -327.19882 -0.12044467 -0.049380923 -0.14775356 -0.16419953 -327.19882 0 655289 -327.19882 -327.19882 0.000126445 -0.0012320624 -0.001309068 0.0029204653 -327.19882 0 Loop time of 0.570076 on 1 procs for 381 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 = -327.197534009 -327.198824961 -327.198824961 Force two-norm initial, final = 0.872748 6.69775e-06 Force max component initial, final = 0.559087 3.63982e-06 Final line search alpha, max atom move = 1 3.63982e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45683 | 0.45683 | 0.45683 | 0.0 | 80.14 Neigh | 0.040441 | 0.040441 | 0.040441 | 0.0 | 7.09 Comm | 0.020657 | 0.020657 | 0.020657 | 0.0 | 3.62 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.13 Other | | 0.0513 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655289 -327.24421 -327.24421 -106.86758 398.65013 -365.27252 -353.98036 -327.24421 0 655300 -327.24496 -327.24496 -0.91022055 -7.6340729 63.529995 -58.626584 -327.24496 0 655400 -327.24515 -327.24515 -0.17479808 0.97521409 -1.1496237 -0.34998459 -327.24515 0 655500 -327.24515 -327.24515 -0.16023107 -0.2343056 -0.091582541 -0.15480508 -327.24515 0 655600 -327.24515 -327.24515 -0.022276955 -0.029042226 -0.0097194731 -0.028069167 -327.24515 0 655700 -327.24515 -327.24515 -0.0004931716 -0.0010861563 0.00013783201 -0.00053119051 -327.24515 0 655800 -327.24515 -327.24515 -1.4899395e-07 -2.6021545e-07 -2.9201455e-07 1.0524815e-07 -327.24515 0 655804 -327.24515 -327.24515 4.9509423e-06 5.7238173e-06 4.6258315e-06 4.503178e-06 -327.24515 0 Loop time of 0.756901 on 1 procs for 515 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 = -327.244211083 -327.245147623 -327.245147623 Force two-norm initial, final = 0.813933 1.08645e-08 Force max component initial, final = 0.496747 7.12925e-09 Final line search alpha, max atom move = 1 7.12925e-09 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61629 | 0.61629 | 0.61629 | 0.0 | 81.42 Neigh | 0.043316 | 0.043316 | 0.043316 | 0.0 | 5.72 Comm | 0.026865 | 0.026865 | 0.026865 | 0.0 | 3.55 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.13 Other | | 0.06925 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655804 -327.26682 -327.26682 -34.021373 425.36478 -376.96894 -150.45996 -327.26682 0 655900 -327.26721 -327.26721 -1.0887453 0.043318043 -2.5472389 -0.76231514 -327.26721 0 656000 -327.26722 -327.26722 -3.5969257 -0.8670417 -3.6511406 -6.2725949 -327.26722 0 656100 -327.26722 -327.26722 -0.33227699 -1.5423807 1.0469956 -0.50144589 -327.26722 0 656200 -327.26722 -327.26722 0.15483551 0.82749326 0.2347923 -0.59777904 -327.26722 0 656300 -327.26722 -327.26722 -0.057506876 -0.061040778 0.1258149 -0.23729475 -327.26722 0 656400 -327.26722 -327.26722 -0.020214686 -0.070112814 0.027201218 -0.017732461 -327.26722 0 656500 -327.26722 -327.26722 -0.017232925 -0.04974151 -0.044636055 0.04267879 -327.26722 0 656600 -327.26722 -327.26722 -8.0964031e-05 -0.00015948415 -0.00012654848 4.314054e-05 -327.26722 0 656700 -327.26722 -327.26722 -3.994752e-07 -2.5119587e-07 -3.7455884e-07 -5.7267087e-07 -327.26722 0 656800 -327.26722 -327.26722 2.077365e-09 1.4820757e-09 -2.1490611e-09 6.8990804e-09 -327.26722 0 656814 -327.26722 -327.26722 1.3818159e-09 -9.3613044e-10 -1.1185267e-08 1.6266845e-08 -327.26722 0 Loop time of 1.44142 on 1 procs for 1010 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.266818028 -327.267220377 -327.267220377 Force two-norm initial, final = 0.735238 2.48164e-11 Force max component initial, final = 0.529977 2.02683e-11 Final line search alpha, max atom move = 1 2.02683e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2091 | 1.2091 | 1.2091 | 0.0 | 83.88 Neigh | 0.045842 | 0.045842 | 0.045842 | 0.0 | 3.18 Comm | 0.049071 | 0.049071 | 0.049071 | 0.0 | 3.40 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.02 Modify | 0.0019724 | 0.0019724 | 0.0019724 | 0.0 | 0.14 Other | | 0.1351 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656814 -327.25632 -327.25632 35.517635 370.77568 -370.838 106.61523 -327.25632 0 656900 -327.25651 -327.25651 0.12318222 -2.6476685 0.48279126 2.5344239 -327.25651 0 657000 -327.25651 -327.25651 1.1366574 1.3785513 1.8030869 0.22833403 -327.25651 0 657100 -327.25651 -327.25651 -1.0287161 -0.7730629 -1.3084701 -1.0046152 -327.25651 0 657200 -327.25651 -327.25651 -0.0072793503 0.014019533 0.01283153 -0.048689114 -327.25651 0 657300 -327.25651 -327.25651 0.0057016567 0.0074601376 -0.0047322821 0.014377115 -327.25651 0 657332 -327.25651 -327.25651 0.00063516156 0.0006286406 0.0079516032 -0.0066747591 -327.25651 0 Loop time of 0.747479 on 1 procs for 518 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 = -327.256319956 -327.256511382 -327.256511382 Force two-norm initial, final = 0.667557 1.48518e-05 Force max component initial, final = 0.462024 9.90998e-06 Final line search alpha, max atom move = 1 9.90998e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62705 | 0.62705 | 0.62705 | 0.0 | 83.89 Neigh | 0.024172 | 0.024172 | 0.024172 | 0.0 | 3.23 Comm | 0.025411 | 0.025411 | 0.025411 | 0.0 | 3.40 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.14 Other | | 0.06964 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 657332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657332 -327.208 -327.208 61.218282 232.94663 -331.20896 281.91717 -327.208 0 657400 -327.20875 -327.20875 -7.9404814 -15.183119 -13.246941 4.6086161 -327.20875 0 657500 -327.20878 -327.20878 1.7819804 -0.10065213 5.0445349 0.4020583 -327.20878 0 657600 -327.20878 -327.20878 0.01940855 -1.8386505 -0.90691614 2.8037923 -327.20878 0 657700 -327.20878 -327.20878 -0.29955747 0.028504421 -2.1351291 1.2079522 -327.20878 0 657800 -327.20878 -327.20878 -0.0644141 0.06639512 -0.016859142 -0.24277828 -327.20878 0 657900 -327.20878 -327.20878 0.047591542 0.17080469 0.19189303 -0.21992309 -327.20878 0 658000 -327.20878 -327.20878 0.0059074664 -0.0046734851 -0.0082568526 0.030652737 -327.20878 0 658100 -327.20878 -327.20878 0.000338734 0.00037377401 0.00037956992 0.00026285809 -327.20878 0 658200 -327.20878 -327.20878 5.5057788e-08 -4.5499374e-08 5.2899946e-08 1.5777279e-07 -327.20878 0 658300 -327.20878 -327.20878 -2.1601193e-08 -4.9422696e-08 -2.1933912e-08 6.5530292e-09 -327.20878 0 658361 -327.20878 -327.20878 -1.2841045e-09 -3.5493996e-09 3.5361083e-09 -3.8390224e-09 -327.20878 0 Loop time of 1.47898 on 1 procs for 1029 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 = -327.208001634 -327.208782096 -327.208782096 Force two-norm initial, final = 0.626649 8.90969e-12 Force max component initial, final = 0.412665 4.78289e-12 Final line search alpha, max atom move = 1 4.78289e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2302 | 1.2302 | 1.2302 | 0.0 | 83.18 Neigh | 0.057885 | 0.057885 | 0.057885 | 0.0 | 3.91 Comm | 0.050925 | 0.050925 | 0.050925 | 0.0 | 3.44 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.02 Modify | 0.0019689 | 0.0019689 | 0.0019689 | 0.0 | 0.13 Other | | 0.1377 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658361 -327.11893 -327.11893 111.59766 142.16516 -359.84641 552.47424 -327.11893 0 658400 -327.12113 -327.12113 -22.345328 8.2838575 -25.106112 -50.213731 -327.12113 0 658500 -327.12125 -327.12125 -2.9949298 -2.4727285 -1.9927425 -4.5193183 -327.12125 0 658600 -327.12125 -327.12125 -0.11607761 -0.30545896 -0.056275962 0.013502108 -327.12125 0 658700 -327.12125 -327.12125 -0.071361549 -0.49714368 -0.02874973 0.31180876 -327.12125 0 658800 -327.12125 -327.12125 -0.0048580227 0.044502713 -0.062316914 0.0032401326 -327.12125 0 658841 -327.12125 -327.12125 0.0011653151 0.0022175783 0.00072836445 0.00055000241 -327.12125 0 Loop time of 0.716831 on 1 procs for 480 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.118928437 -327.12125045 -327.12125045 Force two-norm initial, final = 0.868379 3.53065e-06 Force max component initial, final = 0.688412 2.76334e-06 Final line search alpha, max atom move = 1 2.76334e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57295 | 0.57295 | 0.57295 | 0.0 | 79.93 Neigh | 0.052663 | 0.052663 | 0.052663 | 0.0 | 7.35 Comm | 0.026064 | 0.026064 | 0.026064 | 0.0 | 3.64 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.13 Other | | 0.0641 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658841 -326.99358 -326.99358 190.9283 65.996554 -311.373 818.16134 -326.99358 0 658900 -326.99846 -326.99846 -16.555344 -11.428594 -10.402143 -27.835297 -326.99846 0 659000 -326.9986 -326.9986 -1.545319 3.7173417 -6.4382182 -1.9150806 -326.9986 0 659100 -326.9986 -326.9986 -1.1025524 1.910254 -2.7690338 -2.4488774 -326.9986 0 659200 -326.9986 -326.9986 0.90138515 -0.78032996 2.7261661 0.75831935 -326.9986 0 659300 -326.9986 -326.9986 0.00068319191 0.010001694 0.021897731 -0.029849849 -326.9986 0 659400 -326.9986 -326.9986 -0.00041200935 -0.00099232622 -0.0015166908 0.001272989 -326.9986 0 659500 -326.9986 -326.9986 -3.277861e-05 0.00012675003 0.00040955202 -0.00063463787 -326.9986 0 659545 -326.9986 -326.9986 2.5052714e-05 -0.0012923354 0.00066736507 0.0007001285 -326.9986 0 Loop time of 1.02392 on 1 procs for 704 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.993578994 -326.998599918 -326.998599918 Force two-norm initial, final = 1.13821 2.02063e-06 Force max component initial, final = 1.01959 1.6109e-06 Final line search alpha, max atom move = 1 1.6109e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84046 | 0.84046 | 0.84046 | 0.0 | 82.08 Neigh | 0.052326 | 0.052326 | 0.052326 | 0.0 | 5.11 Comm | 0.035883 | 0.035883 | 0.035883 | 0.0 | 3.50 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0013497 | 0.0013497 | 0.0013497 | 0.0 | 0.13 Other | | 0.09369 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659545 -326.84371 -326.84371 287.02065 1.6097227 -218.1284 1077.5806 -326.84371 0 659600 -326.85125 -326.85125 -20.174124 -24.965933 -19.010382 -16.546059 -326.85125 0 659700 -326.85143 -326.85143 1.2934343 2.5986659 5.8040432 -4.5224061 -326.85143 0 659800 -326.85143 -326.85143 0.16186817 0.75543594 0.081151201 -0.35098262 -326.85143 0 659900 -326.85143 -326.85143 -0.40700817 -1.2253946 -0.30190414 0.3062742 -326.85143 0 660000 -326.85143 -326.85143 0.0084027504 0.002846636 -0.0056069159 0.027968531 -326.85143 0 660086 -326.85143 -326.85143 0.00052441314 0.00074962819 0.0012531122 -0.00042950099 -326.85143 0 Loop time of 0.819172 on 1 procs for 541 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.843711125 -326.851432256 -326.851432256 Force two-norm initial, final = 1.42518 3.31669e-06 Force max component initial, final = 1.34319 1.56262e-06 Final line search alpha, max atom move = 1 1.56262e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64437 | 0.64437 | 0.64437 | 0.0 | 78.66 Neigh | 0.071236 | 0.071236 | 0.071236 | 0.0 | 8.70 Comm | 0.030173 | 0.030173 | 0.030173 | 0.0 | 3.68 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.13 Other | | 0.07222 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 103 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660086 -326.68045 -326.68045 298.50938 -138.29099 -174.09822 1207.9173 -326.68045 0 660100 -326.68795 -326.68795 -42.085998 -17.502129 -24.815224 -83.940643 -326.68795 0 660200 -326.68939 -326.68939 -1.7065506 -3.4780959 -6.7720918 5.1305358 -326.68939 0 660300 -326.68941 -326.68941 -1.8982433 -2.065622 -1.0724321 -2.5566757 -326.68941 0 660400 -326.68941 -326.68941 0.020320879 0.020822685 0.021204847 0.018935105 -326.68941 0 660500 -326.68941 -326.68941 0.0022517596 0.0031704657 0.0012901653 0.0022946479 -326.68941 0 660600 -326.68941 -326.68941 2.3321746e-07 -1.2955047e-06 6.3363071e-08 1.931794e-06 -326.68941 0 660674 -326.68941 -326.68941 -3.434784e-09 -1.2336452e-08 -4.989598e-09 7.0216978e-09 -326.68941 0 Loop time of 0.872919 on 1 procs for 588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.68045269 -326.689413641 -326.689413641 Force two-norm initial, final = 1.59161 2.5669e-11 Force max component initial, final = 1.50616 1.539e-11 Final line search alpha, max atom move = 1 1.539e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70034 | 0.70034 | 0.70034 | 0.0 | 80.23 Neigh | 0.061638 | 0.061638 | 0.061638 | 0.0 | 7.06 Comm | 0.031427 | 0.031427 | 0.031427 | 0.0 | 3.60 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.13 Other | | 0.07825 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660674 -326.51248 -326.51248 226.60102 -363.44887 -162.63788 1205.8898 -326.51248 0 660700 -326.52069 -326.52069 -108.58403 21.259211 -299.94408 -47.067211 -326.52069 0 660800 -326.5215 -326.5215 -2.686245 -7.8086326 6.0943921 -6.3444944 -326.5215 0 660900 -326.52151 -326.52151 0.31453535 -1.1025145 1.2217649 0.82435573 -326.52151 0 661000 -326.52151 -326.52151 -0.50808998 0.15477788 -0.61711934 -1.0619285 -326.52151 0 661100 -326.52151 -326.52151 -0.0023250648 0.17745722 0.12742926 -0.31186168 -326.52151 0 661200 -326.52151 -326.52151 0.01995715 0.026198518 0.017723175 0.015949758 -326.52151 0 661300 -326.52151 -326.52151 2.1446184e-05 -0.00011297956 0.00010539335 7.1924756e-05 -326.52151 0 661400 -326.52151 -326.52151 1.6580823e-09 3.1670464e-07 -1.2726008e-07 -1.8447032e-07 -326.52151 0 661412 -326.52151 -326.52151 -5.8552364e-08 -1.8466803e-08 -5.1389667e-07 3.5670638e-07 -326.52151 0 Loop time of 1.08994 on 1 procs for 738 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.512482349 -326.521507533 -326.521507533 Force two-norm initial, final = 1.64416 1.22982e-09 Force max component initial, final = 1.50413 6.41154e-10 Final line search alpha, max atom move = 1 6.41154e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88141 | 0.88141 | 0.88141 | 0.0 | 80.87 Neigh | 0.06997 | 0.06997 | 0.06997 | 0.0 | 6.42 Comm | 0.038683 | 0.038683 | 0.038683 | 0.0 | 3.55 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.0014076 | 0.0014076 | 0.0014076 | 0.0 | 0.13 Other | | 0.09823 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661412 -326.34793 -326.34793 257.79982 -332.19926 -114.62264 1220.2214 -326.34793 0 661500 -326.35682 -326.35682 11.043252 -13.199778 45.351541 0.9779911 -326.35682 0 661600 -326.35691 -326.35691 4.5758049 3.4180538 3.826078 6.483283 -326.35691 0 661700 -326.35691 -326.35691 -0.16740404 0.18134138 0.24158888 -0.92514238 -326.35691 0 661800 -326.35691 -326.35691 -0.017001991 -0.014166885 -0.022102757 -0.014736331 -326.35691 0 661900 -326.35691 -326.35691 -0.0001686081 0.00011154472 -0.00042926836 -0.00018810066 -326.35691 0 662000 -326.35691 -326.35691 -6.6969853e-06 -5.8688571e-06 -1.3416784e-05 -8.0531526e-07 -326.35691 0 662061 -326.35691 -326.35691 -4.4251492e-09 2.1621012e-09 2.9549894e-09 -1.8392538e-08 -326.35691 0 Loop time of 0.966484 on 1 procs for 649 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.347934738 -326.356914914 -326.356914914 Force two-norm initial, final = 1.64449 3.3632e-11 Force max component initial, final = 1.52243 2.29439e-11 Final line search alpha, max atom move = 1 2.29439e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77878 | 0.77878 | 0.77878 | 0.0 | 80.58 Neigh | 0.064984 | 0.064984 | 0.064984 | 0.0 | 6.72 Comm | 0.034609 | 0.034609 | 0.034609 | 0.0 | 3.58 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.0012426 | 0.0012426 | 0.0012426 | 0.0 | 0.13 Other | | 0.08664 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662061 -326.33043 -326.33043 45.069709 3.7350219 -65.478276 196.95238 -326.33043 0 662100 -326.33065 -326.33065 -3.9009889 -3.6625255 -8.4397739 0.39933261 -326.33065 0 662200 -326.33066 -326.33066 0.46956366 0.35731315 1.2238299 -0.17245208 -326.33066 0 662300 -326.33066 -326.33066 -0.097291773 -0.057895862 -0.093630011 -0.14034944 -326.33066 0 662329 -326.33066 -326.33066 0.013065955 0.0021944541 0.0088732099 0.028130202 -326.33066 0 Loop time of 0.406303 on 1 procs for 268 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 = -326.330430275 -326.330663172 -326.330663172 Force two-norm initial, final = 0.268001 3.8388e-05 Force max component initial, final = 0.245817 3.51085e-05 Final line search alpha, max atom move = 1 3.51085e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32687 | 0.32687 | 0.32687 | 0.0 | 80.45 Neigh | 0.028129 | 0.028129 | 0.028129 | 0.0 | 6.92 Comm | 0.014421 | 0.014421 | 0.014421 | 0.0 | 3.55 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.13 Other | | 0.03627 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662329 -326.1651 -326.1651 231.71518 -373.86407 -107.39221 1176.4018 -326.1651 0 662400 -326.17313 -326.17313 -4.228285 -5.6434431 -4.3582166 -2.6831953 -326.17313 0 662500 -326.1732 -326.1732 2.2448924 3.4901839 2.0727075 1.1717859 -326.1732 0 662600 -326.1732 -326.1732 2.5279549 -0.36602818 -0.60587526 8.5557681 -326.1732 0 662700 -326.1732 -326.1732 0.082968426 0.1039619 -0.14313267 0.28807604 -326.1732 0 662800 -326.1732 -326.1732 0.49408478 0.30798947 0.27162976 0.90263511 -326.1732 0 662900 -326.1732 -326.1732 -0.032842359 0.1117212 -0.06475799 -0.14549029 -326.1732 0 663000 -326.1732 -326.1732 -0.0025264575 -0.0026583987 0.0069350091 -0.011855983 -326.1732 0 663015 -326.1732 -326.1732 0.00024524532 0.00035101845 0.0020189197 -0.0016342022 -326.1732 0 Loop time of 1.0169 on 1 procs for 686 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.165101793 -326.17320025 -326.17320025 Force two-norm initial, final = 1.60247 4.85216e-06 Force max component initial, final = 1.46835 2.52058e-06 Final line search alpha, max atom move = 1 2.52058e-06 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82291 | 0.82291 | 0.82291 | 0.0 | 80.92 Neigh | 0.064615 | 0.064615 | 0.064615 | 0.0 | 6.35 Comm | 0.036201 | 0.036201 | 0.036201 | 0.0 | 3.56 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.0013194 | 0.0013194 | 0.0013194 | 0.0 | 0.13 Other | | 0.09164 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663015 -326.0254 -326.0254 237.62005 -333.69502 -71.436806 1117.992 -326.0254 0 663100 -326.03226 -326.03226 9.1378577 -33.841403 28.527787 32.727189 -326.03226 0 663200 -326.0323 -326.0323 2.2455914 -2.2080566 4.1386183 4.8062125 -326.0323 0 663300 -326.0323 -326.0323 -0.67323175 -1.1447791 -0.36012692 -0.5147892 -326.0323 0 663400 -326.0323 -326.0323 0.0075008132 0.025829699 0.20038425 -0.20371151 -326.0323 0 663500 -326.0323 -326.0323 -0.026404558 -0.032455647 -0.05057067 0.0038126431 -326.0323 0 663600 -326.0323 -326.0323 0.014184537 0.044963771 0.0091898809 -0.011600041 -326.0323 0 663700 -326.0323 -326.0323 -0.020410356 -0.0083229223 -0.040689119 -0.012219028 -326.0323 0 663792 -326.0323 -326.0323 -1.851338e-05 -2.720351e-05 -7.4699128e-06 -2.0866718e-05 -326.0323 0 Loop time of 1.14997 on 1 procs for 777 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 = -326.025397841 -326.032300945 -326.032300945 Force two-norm initial, final = 1.50876 5.87088e-07 Force max component initial, final = 1.39587 1.31198e-07 Final line search alpha, max atom move = 1 1.31198e-07 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93466 | 0.93466 | 0.93466 | 0.0 | 81.28 Neigh | 0.069219 | 0.069219 | 0.069219 | 0.0 | 6.02 Comm | 0.040566 | 0.040566 | 0.040566 | 0.0 | 3.53 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0015144 | 0.0015144 | 0.0015144 | 0.0 | 0.13 Other | | 0.1038 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663792 -325.90499 -325.90499 221.70691 -274.38532 -44.121324 983.62736 -325.90499 0 663800 -325.90915 -325.90915 -131.23057 -302.60426 -120.28649 29.199029 -325.90915 0 663900 -325.91024 -325.91024 -6.6404996 -15.817373 -9.5176451 5.4135197 -325.91024 0 664000 -325.91026 -325.91026 -0.92775943 -0.43665125 -1.6353289 -0.7112982 -325.91026 0 664100 -325.91026 -325.91026 0.0088454389 0.08078804 0.17970237 -0.23395409 -325.91026 0 664200 -325.91026 -325.91026 0.11667532 0.09185115 0.15625397 0.10192085 -325.91026 0 664300 -325.91026 -325.91026 0.00034380178 0.0012785322 -2.1063922e-06 -0.00024502043 -325.91026 0 664400 -325.91026 -325.91026 2.0405336e-06 -2.1988177e-05 2.4901962e-05 3.2078153e-06 -325.91026 0 664452 -325.91026 -325.91026 1.3569999e-08 -5.442244e-08 -3.9052721e-08 1.3418516e-07 -325.91026 0 Loop time of 0.977092 on 1 procs for 660 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 = -325.904986022 -325.910257962 -325.910257962 Force two-norm initial, final = 1.31934 2.89734e-10 Force max component initial, final = 1.22849 1.67576e-10 Final line search alpha, max atom move = 1 1.67576e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79286 | 0.79286 | 0.79286 | 0.0 | 81.14 Neigh | 0.059219 | 0.059219 | 0.059219 | 0.0 | 6.06 Comm | 0.034818 | 0.034818 | 0.034818 | 0.0 | 3.56 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0012805 | 0.0012805 | 0.0012805 | 0.0 | 0.13 Other | | 0.08872 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664452 -325.80594 -325.80594 149.51677 -264.19297 -51.600057 764.34333 -325.80594 0 664500 -325.80922 -325.80922 8.0683544 11.867356 16.9124 -4.5746929 -325.80922 0 664600 -325.80933 -325.80933 0.59979093 7.1462498 -8.2908822 2.9440052 -325.80933 0 664700 -325.80933 -325.80933 0.44999953 1.1329626 -2.4590629 2.6760989 -325.80933 0 664800 -325.80933 -325.80933 0.050241251 -1.1834845 0.12412678 1.2100815 -325.80933 0 664900 -325.80933 -325.80933 -0.094063749 -0.16930642 -0.038796409 -0.074088414 -325.80933 0 664985 -325.80933 -325.80933 -0.00034063703 -0.00220616 0.0012875032 -0.00010325432 -325.80933 0 Loop time of 0.811577 on 1 procs for 533 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 = -325.805937628 -325.809333925 -325.809333925 Force two-norm initial, final = 1.04792 3.72457e-06 Force max component initial, final = 0.9549 2.75711e-06 Final line search alpha, max atom move = 1 2.75711e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64268 | 0.64268 | 0.64268 | 0.0 | 79.19 Neigh | 0.066217 | 0.066217 | 0.066217 | 0.0 | 8.16 Comm | 0.02971 | 0.02971 | 0.02971 | 0.0 | 3.66 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.13 Other | | 0.07179 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664985 -325.72917 -325.72917 107.97022 -216.23047 -42.750356 582.89148 -325.72917 0 665000 -325.73092 -325.73092 -3.6900697 107.47271 -158.87191 40.328995 -325.73092 0 665100 -325.73116 -325.73116 2.5222701 3.0334188 2.1887191 2.3446723 -325.73116 0 665200 -325.73116 -325.73116 0.085304582 -0.050316324 0.20607941 0.10015066 -325.73116 0 665300 -325.73116 -325.73116 0.039999483 0.046191453 -0.092648422 0.16645542 -325.73116 0 665400 -325.73116 -325.73116 1.9560089e-05 -5.9520702e-05 -3.8030451e-05 0.00015623142 -325.73116 0 665500 -325.73116 -325.73116 1.0985305e-06 1.1099003e-06 1.2234602e-06 9.6223108e-07 -325.73116 0 665600 -325.73116 -325.73116 -1.7300759e-09 -2.4896525e-10 1.4221055e-09 -6.3633678e-09 -325.73116 0 665700 -325.73116 -325.73116 -4.9414369e-10 -7.7715301e-10 -8.7402654e-10 1.6874848e-10 -325.73116 0 665704 -325.73116 -325.73116 3.9191556e-10 2.5761021e-10 -1.5417757e-09 2.4599121e-09 -325.73116 0 Loop time of 1.05077 on 1 procs for 719 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.729170121 -325.731163827 -325.731163827 Force two-norm initial, final = 0.806066 4.00875e-12 Force max component initial, final = 0.728367 3.07366e-12 Final line search alpha, max atom move = 1 3.07366e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86659 | 0.86659 | 0.86659 | 0.0 | 82.47 Neigh | 0.049677 | 0.049677 | 0.049677 | 0.0 | 4.73 Comm | 0.036412 | 0.036412 | 0.036412 | 0.0 | 3.47 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.0014052 | 0.0014052 | 0.0014052 | 0.0 | 0.13 Other | | 0.09646 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665704 -325.67565 -325.67565 98.575289 -133.32673 -16.113851 445.16645 -325.67565 0 665800 -325.67673 -325.67673 -1.2285466 -5.6493871 5.1776141 -3.2138668 -325.67673 0 665900 -325.67673 -325.67673 -0.88694436 -1.000502 -0.74519958 -0.91513152 -325.67673 0 666000 -325.67673 -325.67673 -0.43952714 -0.77585204 -0.74593409 0.20320472 -325.67673 0 666100 -325.67673 -325.67673 -0.13674072 -0.30217733 -0.12385818 0.015813349 -325.67673 0 666200 -325.67673 -325.67673 -0.012426292 0.023647903 -0.027962573 -0.032964205 -325.67673 0 666300 -325.67673 -325.67673 -0.0060786764 -0.008166215 -0.010058168 -1.164652e-05 -325.67673 0 666400 -325.67673 -325.67673 -0.00075421541 -0.0011928389 0.00037692214 -0.0014467294 -325.67673 0 666500 -325.67673 -325.67673 -2.1296188e-08 -6.241302e-08 2.3554285e-08 -2.502983e-08 -325.67673 0 666570 -325.67673 -325.67673 3.531807e-08 2.1333117e-08 9.9782554e-09 7.4642837e-08 -325.67673 0 Loop time of 1.23447 on 1 procs for 866 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.675646341 -325.676733585 -325.676733585 Force two-norm initial, final = 0.60007 1.06974e-10 Force max component initial, final = 0.556359 9.32842e-11 Final line search alpha, max atom move = 1 9.32842e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.049 | 1.049 | 1.049 | 0.0 | 84.98 Neigh | 0.02682 | 0.02682 | 0.02682 | 0.0 | 2.17 Comm | 0.040989 | 0.040989 | 0.040989 | 0.0 | 3.32 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.02 Modify | 0.001683 | 0.001683 | 0.001683 | 0.0 | 0.14 Other | | 0.1157 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 38 Dangerous builds = 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 : 666570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666570 -325.64551 -325.64551 55.71413 -74.776523 -9.9125643 251.83148 -325.64551 0 666600 -325.64584 -325.64584 -25.950873 -21.930474 -23.816253 -32.105894 -325.64584 0 666700 -325.64587 -325.64587 -0.67400235 -1.3220651 -1.0356458 0.33570385 -325.64587 0 666800 -325.64587 -325.64587 0.22981101 0.23304881 -0.78235211 1.2387363 -325.64587 0 666900 -325.64587 -325.64587 0.11356023 0.33564835 -0.14607819 0.15111055 -325.64587 0 667000 -325.64587 -325.64587 -0.055546412 0.022716121 -0.0063509607 -0.1830044 -325.64587 0 667100 -325.64587 -325.64587 -0.00011339222 -0.00047717108 1.6259401e-05 0.00012073503 -325.64587 0 667200 -325.64587 -325.64587 -8.0073824e-05 0.00011095748 -0.00022712065 -0.00012405831 -325.64587 0 667300 -325.64587 -325.64587 -1.322133e-05 -1.8353857e-05 -8.2339373e-06 -1.3076195e-05 -325.64587 0 Loop time of 1.06348 on 1 procs for 730 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.645505711 -325.645865911 -325.645865911 Force two-norm initial, final = 0.339576 3.02718e-08 Force max component initial, final = 0.314777 2.2944e-08 Final line search alpha, max atom move = 1 2.2944e-08 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88447 | 0.88447 | 0.88447 | 0.0 | 83.17 Neigh | 0.041928 | 0.041928 | 0.041928 | 0.0 | 3.94 Comm | 0.036201 | 0.036201 | 0.036201 | 0.0 | 3.40 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.0013995 | 0.0013995 | 0.0013995 | 0.0 | 0.13 Other | | 0.09926 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667300 -325.63874 -325.63874 12.759532 -14.847721 -4.574662 57.700979 -325.63874 0 667400 -325.63877 -325.63877 -0.57871389 -0.43900611 0.23158449 -1.52872 -325.63877 0 667500 -325.63877 -325.63877 -0.40918052 -0.094733718 -1.2659786 0.13317075 -325.63877 0 667600 -325.63877 -325.63877 -0.020529084 0.12557228 -0.059386499 -0.12777304 -325.63877 0 667700 -325.63877 -325.63877 0.010999884 -0.0037450489 0.044749737 -0.0080050366 -325.63877 0 667800 -325.63877 -325.63877 -4.1291119e-05 -0.00022625266 -0.0010292831 0.0011316624 -325.63877 0 667900 -325.63877 -325.63877 6.1977958e-05 0.00075384424 -0.00035296519 -0.00021494518 -325.63877 0 667912 -325.63877 -325.63877 1.8431785e-05 0.00039003634 -0.00051196088 0.0001772199 -325.63877 0 Loop time of 0.858147 on 1 procs for 612 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.638736212 -325.638770407 -325.638770407 Force two-norm initial, final = 0.0792012 8.51112e-07 Force max component initial, final = 0.0721292 6.39988e-07 Final line search alpha, max atom move = 1 6.39988e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73823 | 0.73823 | 0.73823 | 0.0 | 86.03 Neigh | 0.0092676 | 0.0092676 | 0.0092676 | 0.0 | 1.08 Comm | 0.027932 | 0.027932 | 0.027932 | 0.0 | 3.25 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.0011683 | 0.0011683 | 0.0011683 | 0.0 | 0.14 Other | | 0.08138 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 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 : 667912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667912 -325.65537 -325.65537 -29.721666 44.653727 0.52077121 -134.3395 -325.65537 0 668000 -325.65548 -325.65548 -0.25924621 -1.9891268 5.0468805 -3.8354923 -325.65548 0 668100 -325.65548 -325.65548 0.48018341 0.26736901 1.4510116 -0.27783042 -325.65548 0 668200 -325.65548 -325.65548 0.42550313 1.0947835 0.033136385 0.14858951 -325.65548 0 668300 -325.65548 -325.65548 -0.011773667 -0.21689309 0.034454551 0.14711754 -325.65548 0 668400 -325.65548 -325.65548 -0.00045145461 -0.0039201408 -0.00035669546 0.0029224725 -325.65548 0 668486 -325.65548 -325.65548 -1.375897e-05 -1.5698672e-06 -1.5733614e-05 -2.3973427e-05 -325.65548 0 Loop time of 0.825504 on 1 procs for 574 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.655369175 -325.655484877 -325.655484877 Force two-norm initial, final = 0.18334 8.52583e-08 Force max component initial, final = 0.167934 2.99688e-08 Final line search alpha, max atom move = 1 2.99688e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69171 | 0.69171 | 0.69171 | 0.0 | 83.79 Neigh | 0.028399 | 0.028399 | 0.028399 | 0.0 | 3.44 Comm | 0.027855 | 0.027855 | 0.027855 | 0.0 | 3.37 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.13 Other | | 0.07631 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668486 -325.6953 -325.6953 -71.21707 102.05458 5.9688333 -321.67462 -325.6953 0 668500 -325.69578 -325.69578 70.248028 77.355944 44.128122 89.260019 -325.69578 0 668600 -325.69588 -325.69588 5.7443452 -8.3660708 13.962573 11.636533 -325.69588 0 668700 -325.69589 -325.69589 -0.23721161 0.39352458 -0.80127531 -0.30388411 -325.69589 0 668800 -325.69589 -325.69589 0.011004226 0.055590007 -0.041513427 0.018936097 -325.69589 0 668900 -325.69589 -325.69589 -0.0543851 -0.042322402 -0.042081777 -0.078751122 -325.69589 0 669000 -325.69589 -325.69589 -7.0484255e-05 -0.00066593371 0.0023571469 -0.001902666 -325.69589 0 669041 -325.69589 -325.69589 2.1850548e-05 0.0050469418 -0.013982484 0.0090010941 -325.69589 0 Loop time of 0.842013 on 1 procs for 555 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.695295793 -325.695890728 -325.695890728 Force two-norm initial, final = 0.435553 2.24112e-05 Force max component initial, final = 0.4021 1.7477e-05 Final line search alpha, max atom move = 1 1.7477e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66803 | 0.66803 | 0.66803 | 0.0 | 79.34 Neigh | 0.067961 | 0.067961 | 0.067961 | 0.0 | 8.07 Comm | 0.030466 | 0.030466 | 0.030466 | 0.0 | 3.62 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.12 Other | | 0.07435 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669041 -325.75865 -325.75865 -78.341136 197.49546 17.846246 -450.36512 -325.75865 0 669100 -325.7599 -325.7599 15.203249 7.7738239 23.118464 14.717459 -325.7599 0 669200 -325.75994 -325.75994 -0.76229884 -0.18140092 1.7610366 -3.8665322 -325.75994 0 669300 -325.75994 -325.75994 0.67799066 0.04551048 0.37532497 1.6131365 -325.75994 0 669400 -325.75994 -325.75994 -0.06428882 -0.14051767 -0.093906196 0.041557405 -325.75994 0 669500 -325.75994 -325.75994 -0.00047377582 0.00022070109 0.0026287967 -0.0042708253 -325.75994 0 669600 -325.75994 -325.75994 -2.1158309e-06 -5.6217676e-06 -2.4939196e-06 1.7681947e-06 -325.75994 0 669612 -325.75994 -325.75994 5.5456891e-06 4.49168e-06 6.8564659e-06 5.2889215e-06 -325.75994 0 Loop time of 0.841983 on 1 procs for 571 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.758650957 -325.759938218 -325.759938218 Force two-norm initial, final = 0.636309 2.33363e-08 Force max component initial, final = 0.562907 8.56912e-09 Final line search alpha, max atom move = 1 8.56912e-09 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68715 | 0.68715 | 0.68715 | 0.0 | 81.61 Neigh | 0.047978 | 0.047978 | 0.047978 | 0.0 | 5.70 Comm | 0.029565 | 0.029565 | 0.029565 | 0.0 | 3.51 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.13 Other | | 0.07602 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 68 Dangerous builds = 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 : 669612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669612 -325.845 -325.845 -117.91911 243.16889 25.406777 -622.333 -325.845 0 669700 -325.84742 -325.84742 -0.7582139 -19.950326 35.289543 -17.613859 -325.84742 0 669800 -325.84745 -325.84745 -1.470805 -1.8900547 0.44938668 -2.9717471 -325.84745 0 669900 -325.84745 -325.84745 -0.96074435 -0.14540015 -1.3004705 -1.4363624 -325.84745 0 670000 -325.84745 -325.84745 0.81482304 1.4821017 0.91882124 0.043546168 -325.84745 0 670100 -325.84745 -325.84745 -0.063045467 -0.062289041 -0.03403674 -0.09281062 -325.84745 0 670200 -325.84745 -325.84745 0.0039959819 -0.028512038 -0.01386767 0.054367654 -325.84745 0 670253 -325.84745 -325.84745 0.0085805597 0.0080334052 0.011881065 0.0058272089 -325.84745 0 Loop time of 0.947283 on 1 procs for 641 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.845002835 -325.84745243 -325.84745243 Force two-norm initial, final = 0.86428 2.01876e-05 Force max component initial, final = 0.777749 1.48462e-05 Final line search alpha, max atom move = 1 1.48462e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77283 | 0.77283 | 0.77283 | 0.0 | 81.58 Neigh | 0.053931 | 0.053931 | 0.053931 | 0.0 | 5.69 Comm | 0.033366 | 0.033366 | 0.033366 | 0.0 | 3.52 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.0012319 | 0.0012319 | 0.0012319 | 0.0 | 0.13 Other | | 0.08575 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670253 -325.95438 -325.95438 -156.4964 281.68442 32.602493 -783.77611 -325.95438 0 670300 -325.95794 -325.95794 -68.456167 -14.412628 -99.577878 -91.377994 -325.95794 0 670400 -325.9582 -325.9582 -2.0280919 1.3158684 -1.8022764 -5.5978676 -325.9582 0 670500 -325.9582 -325.9582 0.052458218 0.43763788 0.22007428 -0.50033751 -325.9582 0 670600 -325.9582 -325.9582 -0.13428239 -0.11946655 -0.14235459 -0.14102601 -325.9582 0 670700 -325.9582 -325.9582 -0.00010736899 -0.00014239915 -5.3703121e-05 -0.00012600471 -325.9582 0 670800 -325.9582 -325.9582 -1.5556778e-05 1.6203319e-07 -3.0261709e-05 -1.657066e-05 -325.9582 0 670900 -325.9582 -325.9582 -4.8696599e-09 -1.9806197e-07 1.9267274e-07 -9.2197479e-09 -325.9582 0 671000 -325.9582 -325.9582 9.2791252e-09 1.6558617e-08 1.2480389e-09 1.003072e-08 -325.9582 0 671100 -325.9582 -325.9582 -1.878074e-09 -1.5899548e-09 -1.8143345e-09 -2.2299327e-09 -325.9582 0 671102 -325.9582 -325.9582 4.4304035e-09 2.1227837e-09 1.0528377e-09 1.0115589e-08 -325.9582 0 Loop time of 1.25525 on 1 procs for 849 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.954382486 -325.958204093 -325.958204093 Force two-norm initial, final = 1.07679 1.3219e-11 Force max component initial, final = 0.979329 1.26405e-11 Final line search alpha, max atom move = 1 1.26405e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0331 | 1.0331 | 1.0331 | 0.0 | 82.30 Neigh | 0.063745 | 0.063745 | 0.063745 | 0.0 | 5.08 Comm | 0.043405 | 0.043405 | 0.043405 | 0.0 | 3.46 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.02 Modify | 0.001621 | 0.001621 | 0.001621 | 0.0 | 0.13 Other | | 0.1131 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 90 Dangerous builds = 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 : 671102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671102 -326.08401 -326.08401 -188.4803 308.96118 45.936152 -920.33823 -326.08401 0 671200 -326.0893 -326.0893 42.862295 55.560504 88.598696 -15.572316 -326.0893 0 671300 -326.08938 -326.08938 -4.3499762 -3.1415897 0.24555673 -10.153896 -326.08938 0 671400 -326.08938 -326.08938 0.45871096 -0.45182164 1.1676802 0.66027435 -326.08938 0 671500 -326.08938 -326.08938 -0.047501892 -0.090309525 -0.066090612 0.013894461 -326.08938 0 671600 -326.08938 -326.08938 -0.0030282962 -0.0084253082 -0.00063180959 -2.7770708e-05 -326.08938 0 671700 -326.08938 -326.08938 -5.5437266e-05 0.00012145796 -8.9050859e-05 -0.0001987189 -326.08938 0 671721 -326.08938 -326.08938 2.0971731e-06 9.6586964e-06 -1.1728626e-05 8.3614494e-06 -326.08938 0 Loop time of 0.938654 on 1 procs for 619 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.084008201 -326.089379889 -326.089379889 Force two-norm initial, final = 1.25595 5.72187e-08 Force max component initial, final = 1.14969 1.46485e-08 Final line search alpha, max atom move = 1 1.46485e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74472 | 0.74472 | 0.74472 | 0.0 | 79.34 Neigh | 0.076143 | 0.076143 | 0.076143 | 0.0 | 8.11 Comm | 0.034009 | 0.034009 | 0.034009 | 0.0 | 3.62 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.12 Other | | 0.08244 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 108 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671721 -326.23184 -326.23184 -215.93646 341.49754 78.882141 -1068.1891 -326.23184 0 671800 -326.23869 -326.23869 -9.6061982 -35.528672 10.076962 -3.3668846 -326.23869 0 671900 -326.23887 -326.23887 7.1560592 7.5838776 4.6201309 9.2641691 -326.23887 0 672000 -326.23888 -326.23888 0.030345565 -0.73759132 0.28528683 0.54334118 -326.23888 0 672100 -326.23888 -326.23888 0.0069007897 -0.0037036418 0.049416671 -0.02501066 -326.23888 0 672200 -326.23888 -326.23888 0.042427845 0.041978787 0.068668343 0.016636405 -326.23888 0 672300 -326.23888 -326.23888 1.8710507e-05 8.8748728e-05 -2.7393991e-05 -5.2232161e-06 -326.23888 0 672380 -326.23888 -326.23888 9.1303426e-05 0.00010362631 0.00015032712 1.9956841e-05 -326.23888 0 Loop time of 1.01735 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.231836624 -326.238877633 -326.238877633 Force two-norm initial, final = 1.44975 2.30443e-07 Force max component initial, final = 1.33402 1.87692e-07 Final line search alpha, max atom move = 1 1.87692e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7983 | 0.7983 | 0.7983 | 0.0 | 78.47 Neigh | 0.091882 | 0.091882 | 0.091882 | 0.0 | 9.03 Comm | 0.037391 | 0.037391 | 0.037391 | 0.0 | 3.68 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.0012488 | 0.0012488 | 0.0012488 | 0.0 | 0.12 Other | | 0.08835 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 130 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672380 -326.3934 -326.3934 -267.86874 271.9875 81.287884 -1156.8816 -326.3934 0 672400 -326.40092 -326.40092 -71.472725 -33.048852 -150.16395 -31.205375 -326.40092 0 672500 -326.40181 -326.40181 26.195787 8.804997 57.776926 12.005439 -326.40181 0 672600 -326.40188 -326.40188 1.4584178 1.0687804 0.7795341 2.5269389 -326.40188 0 672700 -326.40189 -326.40189 -1.1267382 -3.0164186 0.071905831 -0.43570172 -326.40189 0 672800 -326.40189 -326.40189 -0.55801575 -0.74886639 -0.78499066 -0.14019021 -326.40189 0 672900 -326.40189 -326.40189 7.5452953e-05 -0.001028275 0.0011255375 0.0001290964 -326.40189 0 672928 -326.40189 -326.40189 0.0015691361 0.0004455625 0.00051804553 0.0037438002 -326.40189 0 Loop time of 0.869307 on 1 procs for 548 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 = -326.393397687 -326.401888169 -326.401888169 Force two-norm initial, final = 1.53907 4.89724e-06 Force max component initial, final = 1.44433 4.6747e-06 Final line search alpha, max atom move = 1 4.6747e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66195 | 0.66195 | 0.66195 | 0.0 | 76.15 Neigh | 0.098651 | 0.098651 | 0.098651 | 0.0 | 11.35 Comm | 0.03335 | 0.03335 | 0.03335 | 0.0 | 3.84 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.13 Other | | 0.07409 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 140 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672928 -326.56354 -326.56354 -242.94461 322.95283 125.38481 -1177.1715 -326.56354 0 673000 -326.57233 -326.57233 4.7406537 52.058853 -6.2928097 -31.544082 -326.57233 0 673100 -326.57263 -326.57263 0.47870886 2.6261969 -5.2051878 4.0151174 -326.57263 0 673200 -326.57263 -326.57263 0.66619502 1.0846754 -1.3007039 2.2146135 -326.57263 0 673300 -326.57263 -326.57263 0.023936926 0.20717432 -0.081978717 -0.053384827 -326.57263 0 673400 -326.57263 -326.57263 0.0020811447 -0.079138897 0.0047004688 0.080681862 -326.57263 0 673451 -326.57263 -326.57263 0.013712233 0.038544119 0.063112424 -0.060519843 -326.57263 0 Loop time of 0.829036 on 1 procs for 523 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 = -326.563544712 -326.572632623 -326.572632623 Force two-norm initial, final = 1.58505 0.000126842 Force max component initial, final = 1.46913 7.87433e-05 Final line search alpha, max atom move = 1 7.87433e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62839 | 0.62839 | 0.62839 | 0.0 | 75.80 Neigh | 0.098081 | 0.098081 | 0.098081 | 0.0 | 11.83 Comm | 0.031555 | 0.031555 | 0.031555 | 0.0 | 3.81 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.12 Other | | 0.06986 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 140 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673451 -326.73575 -326.73575 -310.36796 152.49702 142.71257 -1226.3135 -326.73575 0 673500 -326.74469 -326.74469 -161.72773 -163.98703 -93.508789 -227.68738 -326.74469 0 673600 -326.74547 -326.74547 24.222277 29.988189 20.11015 22.568492 -326.74547 0 673700 -326.74549 -326.74549 -0.48787181 -0.56743443 -0.58939867 -0.30678232 -326.74549 0 673800 -326.74549 -326.74549 0.62628184 0.57344184 0.92593054 0.37947314 -326.74549 0 673900 -326.74549 -326.74549 0.05123108 0.023455746 0.08399932 0.046238173 -326.74549 0 674000 -326.74549 -326.74549 0.062271809 0.086341846 0.050699075 0.049774507 -326.74549 0 674100 -326.74549 -326.74549 0.016716185 -0.0061252343 0.0031320966 0.053141693 -326.74549 0 674200 -326.74549 -326.74549 0.0002521843 0.00033316672 0.0030048907 -0.0025815045 -326.74549 0 674300 -326.74549 -326.74549 -3.2384088e-06 0.00022744674 0.00012101179 -0.00035817376 -326.74549 0 674400 -326.74549 -326.74549 2.1485902e-08 -7.0395973e-09 3.7772567e-08 3.3724736e-08 -326.74549 0 674474 -326.74549 -326.74549 2.2418248e-08 2.0221711e-08 2.1720339e-08 2.5312695e-08 -326.74549 0 Loop time of 1.52517 on 1 procs for 1023 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 = -326.735750197 -326.745490117 -326.745490117 Force two-norm initial, final = 1.60726 4.93545e-11 Force max component initial, final = 1.52996 3.1586e-11 Final line search alpha, max atom move = 1 3.1586e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.228 | 1.228 | 1.228 | 0.0 | 80.51 Neigh | 0.105 | 0.105 | 0.105 | 0.0 | 6.88 Comm | 0.054131 | 0.054131 | 0.054131 | 0.0 | 3.55 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.02 Modify | 0.0019355 | 0.0019355 | 0.0019355 | 0.0 | 0.13 Other | | 0.1359 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 150 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674474 -326.90336 -326.90336 -350.16518 -11.901452 179.15184 -1217.7459 -326.90336 0 674500 -326.91164 -326.91164 -222.34572 -294.39057 -122.88993 -249.75667 -326.91164 0 674600 -326.91274 -326.91274 4.0742721 11.576854 1.2372361 -0.59127388 -326.91274 0 674700 -326.9128 -326.9128 -0.23316741 -0.28136595 -0.031391362 -0.38674491 -326.9128 0 674800 -326.9128 -326.9128 -1.0184836 0.50096307 -0.27422641 -3.2821875 -326.9128 0 674900 -326.9128 -326.9128 -0.37186196 -0.29434979 -0.42652865 -0.39470745 -326.9128 0 675000 -326.9128 -326.9128 -0.11679223 -0.11642839 -0.004765652 -0.22918266 -326.9128 0 675100 -326.9128 -326.9128 0.07350479 0.1558814 0.068190982 -0.0035580136 -326.9128 0 675200 -326.9128 -326.9128 0.004204738 0.0043145891 0.0039617405 0.0043378845 -326.9128 0 675216 -326.9128 -326.9128 0.01519669 0.015500935 0.016316459 0.013772675 -326.9128 0 Loop time of 1.12712 on 1 procs for 742 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.903356001 -326.91279889 -326.91279889 Force two-norm initial, final = 1.58775 3.36978e-05 Force max component initial, final = 1.51869 2.03388e-05 Final line search alpha, max atom move = 1 2.03388e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89246 | 0.89246 | 0.89246 | 0.0 | 79.18 Neigh | 0.093178 | 0.093178 | 0.093178 | 0.0 | 8.27 Comm | 0.040888 | 0.040888 | 0.040888 | 0.0 | 3.63 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.02 Modify | 0.0014281 | 0.0014281 | 0.0014281 | 0.0 | 0.13 Other | | 0.09892 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 134 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675216 -327.05725 -327.05725 -309.4723 -107.7948 228.76691 -1049.389 -327.05725 0 675300 -327.06451 -327.06451 10.238252 14.415491 -3.7335663 20.032831 -327.06451 0 675400 -327.06462 -327.06462 0.05341689 0.63765487 3.0410095 -3.5184137 -327.06462 0 675500 -327.06463 -327.06463 0.84799092 2.7855668 -1.1561417 0.91454761 -327.06463 0 675600 -327.06463 -327.06463 -0.43847025 -0.37805817 -0.65474319 -0.28260938 -327.06463 0 675700 -327.06463 -327.06463 -0.06468497 -0.12477667 -0.21068854 0.1414103 -327.06463 0 675800 -327.06463 -327.06463 0.034375582 0.013743933 0.13562548 -0.046242669 -327.06463 0 675900 -327.06463 -327.06463 0.035050237 0.023796507 0.071737552 0.0096166529 -327.06463 0 676000 -327.06463 -327.06463 0.0016359276 0.00091595338 0.00085726007 0.0031345694 -327.06463 0 676100 -327.06463 -327.06463 -1.5743842e-05 0.00019120392 -0.00023321275 -5.222697e-06 -327.06463 0 676200 -327.06463 -327.06463 -9.0767821e-09 1.0793999e-07 -5.1669216e-07 3.8152183e-07 -327.06463 0 676300 -327.06463 -327.06463 -1.4567654e-08 -5.4469928e-08 -8.0610804e-08 9.137777e-08 -327.06463 0 676323 -327.06463 -327.06463 3.4396914e-08 3.1448415e-08 2.8632966e-08 4.3109361e-08 -327.06463 0 Loop time of 1.60563 on 1 procs for 1107 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 = -327.057250696 -327.06462613 -327.06462613 Force two-norm initial, final = 1.39362 1.00823e-10 Force max component initial, final = 1.30817 5.37484e-11 Final line search alpha, max atom move = 1 5.37484e-11 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3364 | 1.3364 | 1.3364 | 0.0 | 83.23 Neigh | 0.063819 | 0.063819 | 0.063819 | 0.0 | 3.97 Comm | 0.054988 | 0.054988 | 0.054988 | 0.0 | 3.42 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.02 Modify | 0.0021415 | 0.0021415 | 0.0021415 | 0.0 | 0.13 Other | | 0.1479 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676323 -327.18333 -327.18333 -197.19525 -91.222504 294.36124 -794.72448 -327.18333 0 676400 -327.18779 -327.18779 -0.24274093 0.77596108 6.5304957 -8.0346795 -327.18779 0 676500 -327.18785 -327.18785 0.088636115 1.3961081 1.6793266 -2.8095263 -327.18785 0 676600 -327.18785 -327.18785 0.017593945 0.062917911 0.041769773 -0.05190585 -327.18785 0 676700 -327.18785 -327.18785 -0.055777362 -0.0043423816 0.11693253 -0.27992223 -327.18785 0 676800 -327.18785 -327.18785 -0.0083098767 -0.0073318498 -0.022094249 0.0044964691 -327.18785 0 676900 -327.18785 -327.18785 -1.450365e-06 -9.4212009e-06 1.8607133e-05 -1.3537028e-05 -327.18785 0 676987 -327.18785 -327.18785 3.7774383e-07 -6.0657292e-06 4.8250526e-06 2.373908e-06 -327.18785 0 Loop time of 0.991649 on 1 procs for 664 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.183332437 -327.187847172 -327.187847172 Force two-norm initial, final = 1.10055 1.02932e-08 Force max component initial, final = 0.990366 7.55735e-09 Final line search alpha, max atom move = 1 7.55735e-09 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80154 | 0.80154 | 0.80154 | 0.0 | 80.83 Neigh | 0.064405 | 0.064405 | 0.064405 | 0.0 | 6.49 Comm | 0.035989 | 0.035989 | 0.035989 | 0.0 | 3.63 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.13 Other | | 0.08826 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676987 -327.27126 -327.27126 -137.62935 -207.13464 346.07666 -551.83006 -327.27126 0 677000 -327.27309 -327.27309 -18.535901 -51.743185 9.7905895 -13.655107 -327.27309 0 677100 -327.2735 -327.2735 3.6181062 -8.2700971 5.4038502 13.720565 -327.2735 0 677200 -327.27352 -327.27352 -2.6642232 -1.8870097 -4.2186082 -1.8870517 -327.27352 0 677300 -327.27353 -327.27353 0.45226305 0.47490262 1.1346082 -0.2527217 -327.27353 0 677400 -327.27353 -327.27353 -0.2117727 -0.03602552 -0.19256813 -0.40672445 -327.27353 0 677500 -327.27353 -327.27353 -0.00080002977 0.0074457458 -0.0033199632 -0.0065258719 -327.27353 0 677600 -327.27353 -327.27353 8.0529258e-05 0.00010458481 0.00019054061 -5.3537645e-05 -327.27353 0 677617 -327.27353 -327.27353 0.00069273103 0.00052868516 0.00097125093 0.00057825701 -327.27353 0 Loop time of 0.993282 on 1 procs for 630 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 = -327.271257193 -327.273526574 -327.273526574 Force two-norm initial, final = 0.875397 1.55785e-06 Force max component initial, final = 0.687529 1.20962e-06 Final line search alpha, max atom move = 1 1.20962e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76188 | 0.76188 | 0.76188 | 0.0 | 76.70 Neigh | 0.10816 | 0.10816 | 0.10816 | 0.0 | 10.89 Comm | 0.037528 | 0.037528 | 0.037528 | 0.0 | 3.78 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.12 Other | | 0.08431 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 153 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677617 -327.3178 -327.3178 -73.039271 -285.46652 355.81763 -289.46893 -327.3178 0 677700 -327.31852 -327.31852 13.203221 13.926028 17.006143 8.6774906 -327.31852 0 677800 -327.31853 -327.31853 -1.005815 0.82480691 -0.98880364 -2.8534484 -327.31853 0 677900 -327.31853 -327.31853 -0.80113876 -1.8840173 0.52509077 -1.0444898 -327.31853 0 678000 -327.31853 -327.31853 -0.27750076 -1.1325201 -0.10051915 0.40053694 -327.31853 0 678100 -327.31853 -327.31853 -0.01955399 -0.0054194043 -0.035014889 -0.018227678 -327.31853 0 678200 -327.31853 -327.31853 -0.015756669 -0.0039393662 -0.041762939 -0.0015677028 -327.31853 0 678300 -327.31853 -327.31853 -0.0014885108 -0.00080081404 -0.0052325858 0.0015678674 -327.31853 0 678400 -327.31853 -327.31853 -1.7491541e-08 1.0069421e-08 3.3900777e-08 -9.644482e-08 -327.31853 0 678406 -327.31853 -327.31853 -1.6189136e-06 -1.2490947e-06 -1.0342989e-06 -2.5733472e-06 -327.31853 0 Loop time of 1.13075 on 1 procs for 789 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.317801341 -327.318529518 -327.318529518 Force two-norm initial, final = 0.681862 3.81017e-09 Force max component initial, final = 0.443252 3.20591e-09 Final line search alpha, max atom move = 1 3.20591e-09 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95055 | 0.95055 | 0.95055 | 0.0 | 84.06 Neigh | 0.035294 | 0.035294 | 0.035294 | 0.0 | 3.12 Comm | 0.038122 | 0.038122 | 0.038122 | 0.0 | 3.37 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.0015361 | 0.0015361 | 0.0015361 | 0.0 | 0.14 Other | | 0.105 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678406 -327.32577 -327.32577 -13.192721 -379.16649 379.0725 -39.484172 -327.32577 0 678500 -327.32594 -327.32594 0.40425016 1.1001153 -0.92280464 1.0354398 -327.32594 0 678600 -327.32594 -327.32594 0.61960745 1.2790005 0.41214275 0.16767911 -327.32594 0 678700 -327.32594 -327.32594 -0.19521532 -1.5573594 0.40151226 0.5702012 -327.32594 0 678800 -327.32594 -327.32594 0.059538831 0.053174304 0.046152968 0.079289219 -327.32594 0 678900 -327.32594 -327.32594 -6.4024414e-05 -0.00083470952 0.00096667977 -0.00032404349 -327.32594 0 679000 -327.32594 -327.32594 -8.7342162e-07 -1.2085169e-05 1.3720114e-05 -4.2552097e-06 -327.32594 0 679074 -327.32594 -327.32594 -1.6420537e-07 -6.544222e-07 3.4195749e-07 -1.8015141e-07 -327.32594 0 Loop time of 0.940785 on 1 procs for 668 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 = -327.3257669 -327.325944072 -327.325944072 Force two-norm initial, final = 0.670271 1.05373e-09 Force max component initial, final = 0.472303 8.15391e-10 Final line search alpha, max atom move = 1 8.15391e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80427 | 0.80427 | 0.80427 | 0.0 | 85.49 Neigh | 0.015507 | 0.015507 | 0.015507 | 0.0 | 1.65 Comm | 0.030923 | 0.030923 | 0.030923 | 0.0 | 3.29 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.0012698 | 0.0012698 | 0.0012698 | 0.0 | 0.13 Other | | 0.08864 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 22 Dangerous builds = 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 : 679074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679074 -327.30026 -327.30026 41.099843 -466.23878 417.46248 172.07584 -327.30026 0 679100 -327.30064 -327.30064 7.0580313 13.462371 2.137592 5.5741305 -327.30064 0 679200 -327.30066 -327.30066 0.01833593 0.024262458 -0.084981615 0.11572695 -327.30066 0 679300 -327.30066 -327.30066 -0.061303121 -0.043795581 -0.099823071 -0.040290712 -327.30066 0 679400 -327.30066 -327.30066 -0.0029887336 -0.020213205 -0.0040342536 0.015281257 -327.30066 0 679500 -327.30066 -327.30066 2.8127941e-05 0.00040916326 -0.00036086793 3.6088492e-05 -327.30066 0 679600 -327.30066 -327.30066 -1.3763664e-06 6.5608036e-07 -8.2568485e-07 -3.9594946e-06 -327.30066 0 679609 -327.30066 -327.30066 2.1874164e-08 -6.4137688e-07 -2.034621e-07 9.1046148e-07 -327.30066 0 Loop time of 0.771459 on 1 procs for 535 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.300256005 -327.300663632 -327.300663632 Force two-norm initial, final = 0.81119 1.46237e-09 Force max component initial, final = 0.580756 1.13404e-09 Final line search alpha, max atom move = 1 1.13404e-09 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64774 | 0.64774 | 0.64774 | 0.0 | 83.96 Neigh | 0.025481 | 0.025481 | 0.025481 | 0.0 | 3.30 Comm | 0.025929 | 0.025929 | 0.025929 | 0.0 | 3.36 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.03 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.13 Other | | 0.07108 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 36 Dangerous builds = 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 : 679609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679609 -327.25094 -327.25094 81.456076 -483.75833 403.69667 324.42988 -327.25094 0 679700 -327.25184 -327.25184 -11.89518 -12.479868 -5.4267266 -17.778944 -327.25184 0 679800 -327.25185 -327.25185 -0.24739742 -0.09318899 -0.54799737 -0.1010059 -327.25185 0 679900 -327.25185 -327.25185 -0.090336019 -0.20584681 0.067175821 -0.13233707 -327.25185 0 680000 -327.25185 -327.25185 0.0022242625 0.01350039 0.094711673 -0.10153928 -327.25185 0 680100 -327.25185 -327.25185 -3.9386801e-05 0.0011149585 0.00093970267 -0.0021728215 -327.25185 0 680181 -327.25185 -327.25185 -2.324078e-05 -3.6243904e-05 -7.426151e-06 -2.6052287e-05 -327.25185 0 Loop time of 0.848077 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.250943057 -327.251848981 -327.251848981 Force two-norm initial, final = 0.890901 5.70111e-08 Force max component initial, final = 0.602603 4.51677e-08 Final line search alpha, max atom move = 1 4.51677e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69118 | 0.69118 | 0.69118 | 0.0 | 81.50 Neigh | 0.049371 | 0.049371 | 0.049371 | 0.0 | 5.82 Comm | 0.029632 | 0.029632 | 0.029632 | 0.0 | 3.49 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.13 Other | | 0.07661 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 66 Dangerous builds = 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 : 680181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680181 -327.1885 -327.1885 105.17724 -466.48078 371.60602 410.40649 -327.1885 0 680200 -327.18962 -327.18962 -0.20785199 -30.017725 7.73639 21.657779 -327.18962 0 680300 -327.18978 -327.18978 0.60761088 0.19616939 0.56150733 1.0651559 -327.18978 0 680400 -327.18978 -327.18978 -0.25001875 -0.21217689 -0.11097267 -0.4269067 -327.18978 0 680500 -327.18978 -327.18978 -0.036690589 0.010311821 0.065835593 -0.18621918 -327.18978 0 680600 -327.18978 -327.18978 -0.011247077 0.011036111 -0.025634924 -0.019142416 -327.18978 0 680700 -327.18978 -327.18978 -2.7898358e-05 -1.4821296e-05 -0.00012858939 5.9715612e-05 -327.18978 0 680800 -327.18978 -327.18978 6.3948305e-09 -4.2791418e-09 -1.9803862e-09 2.5444019e-08 -327.18978 0 680900 -327.18978 -327.18978 -5.1479676e-09 -5.329558e-09 -3.2130114e-09 -6.9013333e-09 -327.18978 0 680937 -327.18978 -327.18978 1.7093421e-08 2.1774345e-08 3.2911196e-08 -3.4052799e-09 -327.18978 0 Loop time of 1.08981 on 1 procs for 756 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.18849881 -327.189783403 -327.189783403 Force two-norm initial, final = 0.914303 5.00278e-11 Force max component initial, final = 0.581128 4.09941e-11 Final line search alpha, max atom move = 1 4.09941e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91249 | 0.91249 | 0.91249 | 0.0 | 83.73 Neigh | 0.03821 | 0.03821 | 0.03821 | 0.0 | 3.51 Comm | 0.036691 | 0.036691 | 0.036691 | 0.0 | 3.37 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.0014699 | 0.0014699 | 0.0014699 | 0.0 | 0.13 Other | | 0.1007 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 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 : 680937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680937 -327.12262 -327.12262 112.93761 -419.74211 325.2232 433.33176 -327.12262 0 681000 -327.12396 -327.12396 -0.50371739 -4.5078333 9.6348839 -6.6382028 -327.12396 0 681100 -327.12397 -327.12397 1.3618386 -0.44650905 2.3789769 2.1530478 -327.12397 0 681200 -327.12398 -327.12398 -0.11873102 0.68993456 -1.3229651 0.27683749 -327.12398 0 681300 -327.12398 -327.12398 -0.032070141 0.0068358879 -0.073128367 -0.029917945 -327.12398 0 681400 -327.12398 -327.12398 0.0096411431 0.018025373 0.011273586 -0.000375529 -327.12398 0 681500 -327.12398 -327.12398 0.010608077 -0.0288303 0.021245838 0.039408691 -327.12398 0 681600 -327.12398 -327.12398 -0.0013417448 -0.00028373566 -0.003576636 -0.00016486261 -327.12398 0 681620 -327.12398 -327.12398 0.00017770532 0.00030571085 0.00019649805 3.0907078e-05 -327.12398 0 Loop time of 1.00653 on 1 procs for 683 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.122621524 -327.123975604 -327.123975604 Force two-norm initial, final = 0.868272 9.99633e-07 Force max component initial, final = 0.539889 3.81038e-07 Final line search alpha, max atom move = 1 3.81038e-07 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82717 | 0.82717 | 0.82717 | 0.0 | 82.18 Neigh | 0.04948 | 0.04948 | 0.04948 | 0.0 | 4.92 Comm | 0.036458 | 0.036458 | 0.036458 | 0.0 | 3.62 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.0014024 | 0.0014024 | 0.0014024 | 0.0 | 0.14 Other | | 0.09181 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 70 Dangerous builds = 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 : 681620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681620 -327.06116 -327.06116 107.13321 -350.39986 268.89913 402.90037 -327.06116 0 681700 -327.06228 -327.06228 6.8507863 -1.3884651 14.102191 7.838633 -327.06228 0 681800 -327.06229 -327.06229 -0.3896068 -0.033230801 0.30777799 -1.4433676 -327.06229 0 681900 -327.06229 -327.06229 0.66362181 1.1774696 0.66779519 0.14560067 -327.06229 0 682000 -327.06229 -327.06229 -0.2865898 -0.42318346 -0.29920846 -0.13737747 -327.06229 0 682100 -327.06229 -327.06229 -0.0035390238 -0.0065477618 0.00051821383 -0.0045875233 -327.06229 0 682200 -327.06229 -327.06229 0.001697914 -0.0085420689 0.01436111 -0.00072529881 -327.06229 0 682300 -327.06229 -327.06229 0.0046670056 0.0052758537 0.0025713676 0.0061537956 -327.06229 0 682341 -327.06229 -327.06229 0.00034554214 0.0003807642 0.00037584407 0.00028001816 -327.06229 0 Loop time of 1.06402 on 1 procs for 721 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.06115854 -327.06229077 -327.06229077 Force two-norm initial, final = 0.758948 9.97628e-07 Force max component initial, final = 0.502032 4.74611e-07 Final line search alpha, max atom move = 1 4.74611e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87298 | 0.87298 | 0.87298 | 0.0 | 82.05 Neigh | 0.055698 | 0.055698 | 0.055698 | 0.0 | 5.23 Comm | 0.037149 | 0.037149 | 0.037149 | 0.0 | 3.49 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.0013807 | 0.0013807 | 0.0013807 | 0.0 | 0.13 Other | | 0.09657 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682341 -327.01078 -327.01078 122.85058 -220.94817 246.67939 342.82052 -327.01078 0 682400 -327.01156 -327.01156 5.4440985 4.2856945 9.0372142 3.0093868 -327.01156 0 682500 -327.01158 -327.01158 -0.44635445 -1.8179495 0.68225848 -0.20337233 -327.01158 0 682600 -327.01158 -327.01158 -0.057657787 -0.11186224 -0.18938026 0.12826914 -327.01158 0 682700 -327.01158 -327.01158 -1.2019395 -1.4329417 -1.090942 -1.0819348 -327.01158 0 682800 -327.01158 -327.01158 0.031239551 0.03884502 0.025278673 0.029594959 -327.01158 0 682900 -327.01158 -327.01158 0.0039049798 0.001576461 -0.0078688313 0.01800731 -327.01158 0 683000 -327.01158 -327.01158 0.0021637647 0.0086747927 0.0020657239 -0.0042492225 -327.01158 0 683100 -327.01158 -327.01158 8.652139e-06 -1.8726224e-05 -1.711674e-06 4.6394315e-05 -327.01158 0 683200 -327.01158 -327.01158 -1.6025443e-08 -1.6171776e-08 -1.9316346e-08 -1.2588208e-08 -327.01158 0 683205 -327.01158 -327.01158 5.7865971e-08 -1.1010286e-07 2.0764512e-07 7.6055652e-08 -327.01158 0 Loop time of 1.25577 on 1 procs for 864 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 = -327.010781285 -327.011578127 -327.011578127 Force two-norm initial, final = 0.606492 3.20936e-10 Force max component initial, final = 0.427218 2.58764e-10 Final line search alpha, max atom move = 1 2.58764e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0398 | 1.0398 | 1.0398 | 0.0 | 82.80 Neigh | 0.055042 | 0.055042 | 0.055042 | 0.0 | 4.38 Comm | 0.043243 | 0.043243 | 0.043243 | 0.0 | 3.44 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.0016568 | 0.0016568 | 0.0016568 | 0.0 | 0.13 Other | | 0.1157 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683205 -326.97594 -326.97594 96.399974 -140.20136 155.01064 274.39064 -326.97594 0 683300 -326.97637 -326.97637 2.3241217 -2.3170508 15.447465 -6.1580495 -326.97637 0 683400 -326.97637 -326.97637 -0.27149185 0.091723866 -0.64421762 -0.26198181 -326.97637 0 683500 -326.97637 -326.97637 0.051500288 -0.092194201 0.19037861 0.056316454 -326.97637 0 683600 -326.97637 -326.97637 -0.13276389 -0.21232295 -0.090293714 -0.095674992 -326.97637 0 683700 -326.97637 -326.97637 -0.0014026172 -0.0015307725 -0.002137931 -0.00053914824 -326.97637 0 683800 -326.97637 -326.97637 -7.7034721e-06 -5.3431797e-05 1.0246154e-05 2.0075227e-05 -326.97637 0 683859 -326.97637 -326.97637 2.5725252e-07 3.6179795e-07 4.1285725e-07 -2.897637e-09 -326.97637 0 Loop time of 0.92844 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 = -326.975942653 -326.97636872 -326.97636872 Force two-norm initial, final = 0.438232 1.02734e-09 Force max component initial, final = 0.341985 5.14577e-10 Final line search alpha, max atom move = 1 5.14577e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78756 | 0.78756 | 0.78756 | 0.0 | 84.83 Neigh | 0.021189 | 0.021189 | 0.021189 | 0.0 | 2.28 Comm | 0.03096 | 0.03096 | 0.03096 | 0.0 | 3.33 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.0012512 | 0.0012512 | 0.0012512 | 0.0 | 0.13 Other | | 0.08729 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 683859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683859 -326.95921 -326.95921 14.240518 -82.352237 -9.8452133 134.919 -326.95921 0 683900 -326.95931 -326.95931 5.4983244 -2.4492583 13.892894 5.051337 -326.95931 0 684000 -326.95932 -326.95932 2.4612883 2.8592899 1.4899607 3.0346145 -326.95932 0 684100 -326.95932 -326.95932 -0.086640246 -0.12582183 0.038764167 -0.17286307 -326.95932 0 684200 -326.95932 -326.95932 -0.17554643 -0.15864039 -0.28916506 -0.078833845 -326.95932 0 684300 -326.95932 -326.95932 0.0028620937 -0.0036415682 0.0031578613 0.0090699881 -326.95932 0 684400 -326.95932 -326.95932 5.2703911e-06 -1.2845298e-05 1.6934194e-05 1.1722277e-05 -326.95932 0 684500 -326.95932 -326.95932 -1.161366e-08 -2.910374e-08 7.9089141e-09 -1.3646153e-08 -326.95932 0 684600 -326.95932 -326.95932 -8.6751795e-09 -1.6168283e-09 -1.2331237e-08 -1.2077473e-08 -326.95932 0 684605 -326.95932 -326.95932 3.9393429e-09 8.5423214e-09 2.7760514e-09 4.9965591e-10 -326.95932 0 Loop time of 1.07946 on 1 procs for 746 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.95920532 -326.95932232 -326.95932232 Force two-norm initial, final = 0.201414 1.48825e-11 Force max component initial, final = 0.168172 1.06483e-11 Final line search alpha, max atom move = 1 1.06483e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90599 | 0.90599 | 0.90599 | 0.0 | 83.93 Neigh | 0.02691 | 0.02691 | 0.02691 | 0.0 | 2.49 Comm | 0.045078 | 0.045078 | 0.045078 | 0.0 | 4.18 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.02 Modify | 0.0014269 | 0.0014269 | 0.0014269 | 0.0 | 0.13 Other | | 0.09981 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 684605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684605 -326.96177 -326.96177 48.409772 67.996231 42.98553 34.247556 -326.96177 0 684700 -326.96178 -326.96178 -1.1424247 -1.4663381 1.2690111 -3.2299471 -326.96178 0 684800 -326.96178 -326.96178 -0.33919072 0.33066741 -1.1474222 -0.20081738 -326.96178 0 684900 -326.96178 -326.96178 -0.056680087 0.0020861677 0.0036467211 -0.17577315 -326.96178 0 685000 -326.96178 -326.96178 0.012777567 -0.0010847173 0.01643602 0.022981399 -326.96178 0 685081 -326.96178 -326.96178 -0.00044977534 -0.00054774157 -0.00061173662 -0.00018984783 -326.96178 0 Loop time of 0.660802 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.961770281 -326.961777495 -326.961777495 Force two-norm initial, final = 0.109224 1.06567e-06 Force max component initial, final = 0.0847566 7.62552e-07 Final line search alpha, max atom move = 1 7.62552e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57077 | 0.57077 | 0.57077 | 0.0 | 86.38 Neigh | 0.0042899 | 0.0042899 | 0.0042899 | 0.0 | 0.65 Comm | 0.021559 | 0.021559 | 0.021559 | 0.0 | 3.26 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.14 Other | | 0.06318 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 685081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685081 -326.9836 -326.9836 31.819194 190.02515 -11.352849 -83.214717 -326.9836 0 685100 -326.98371 -326.98371 0.96588155 21.714115 7.063984 -25.880454 -326.98371 0 685200 -326.98373 -326.98373 -1.2972485 -1.4890754 -0.65266943 -1.7500006 -326.98373 0 685300 -326.98373 -326.98373 -0.27087771 -0.098198641 -1.7004005 0.98596601 -326.98373 0 685400 -326.98373 -326.98373 -0.7596712 -0.98012386 -0.44762741 -0.85126234 -326.98373 0 685500 -326.98373 -326.98373 0.18691889 0.30481776 0.074399632 0.18153926 -326.98373 0 685600 -326.98373 -326.98373 -0.13276435 -0.06885455 -0.16780246 -0.16163605 -326.98373 0 685700 -326.98373 -326.98373 -0.3415672 -0.36191153 -0.42051629 -0.24227379 -326.98373 0 685800 -326.98373 -326.98373 -0.24486942 -0.24572927 -0.14792704 -0.34095196 -326.98373 0 685860 -326.98373 -326.98373 -0.0016752422 0.05416768 -0.089398526 0.03020512 -326.98373 0 Loop time of 1.0896 on 1 procs for 779 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 = -326.983602401 -326.983732412 -326.983732412 Force two-norm initial, final = 0.263667 0.000136325 Force max component initial, final = 0.236876 0.000111445 Final line search alpha, max atom move = 1 0.000111445 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93096 | 0.93096 | 0.93096 | 0.0 | 85.44 Neigh | 0.017006 | 0.017006 | 0.017006 | 0.0 | 1.56 Comm | 0.036036 | 0.036036 | 0.036036 | 0.0 | 3.31 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.0015161 | 0.0015161 | 0.0015161 | 0.0 | 0.14 Other | | 0.1038 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 685860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685860 -327.02166 -327.02166 -63.091425 210.55345 -146.97622 -252.85151 -327.02166 0 685900 -327.0221 -327.0221 1.7873576 13.20796 -19.587712 11.741824 -327.0221 0 686000 -327.02213 -327.02213 -0.16559724 -1.3850744 2.0706115 -1.1823288 -327.02213 0 686100 -327.02213 -327.02213 -1.2431684 -0.84557909 -1.5859587 -1.2979675 -327.02213 0 686200 -327.02213 -327.02213 0.33555706 0.059868586 0.52721061 0.41959199 -327.02213 0 686300 -327.02213 -327.02213 -0.016122584 0.030128837 -0.043835312 -0.034661277 -327.02213 0 686400 -327.02213 -327.02213 -4.818768e-05 -0.00015328349 -8.0640515e-05 8.9360963e-05 -327.02213 0 686416 -327.02213 -327.02213 -0.00020278556 -0.00062859137 -0.00028050961 0.0003007443 -327.02213 0 Loop time of 0.797463 on 1 procs for 556 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 = -327.021657792 -327.02212612 -327.02212612 Force two-norm initial, final = 0.458754 9.58006e-07 Force max component initial, final = 0.3152 7.83434e-07 Final line search alpha, max atom move = 1 7.83434e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66613 | 0.66613 | 0.66613 | 0.0 | 83.53 Neigh | 0.028318 | 0.028318 | 0.028318 | 0.0 | 3.55 Comm | 0.027349 | 0.027349 | 0.027349 | 0.0 | 3.43 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.14 Other | | 0.07439 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686416 -327.07274 -327.07274 -151.83863 230.99538 -289.31701 -397.19427 -327.07274 0 686500 -327.07378 -327.07378 -5.0306294 11.907339 -1.1588778 -25.840349 -327.07378 0 686600 -327.07379 -327.07379 -0.16818225 -1.4149894 2.6087069 -1.6982642 -327.07379 0 686700 -327.07379 -327.07379 0.23025076 -0.024873572 0.67307403 0.042551813 -327.07379 0 686800 -327.07379 -327.07379 0.1476889 0.083031255 0.18172274 0.1783127 -327.07379 0 686847 -327.07379 -327.07379 0.013635513 0.012505301 -0.0067649232 0.035166162 -327.07379 0 Loop time of 0.641911 on 1 procs for 431 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.0727397 -327.07378641 -327.07378641 Force two-norm initial, final = 0.68983 4.96426e-05 Force max component initial, final = 0.495101 4.38353e-05 Final line search alpha, max atom move = 1 4.38353e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52273 | 0.52273 | 0.52273 | 0.0 | 81.43 Neigh | 0.036697 | 0.036697 | 0.036697 | 0.0 | 5.72 Comm | 0.023135 | 0.023135 | 0.023135 | 0.0 | 3.60 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.15 Other | | 0.05826 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 686847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686847 -327.13275 -327.13275 -131.38996 351.39057 -306.38889 -439.17155 -327.13275 0 686900 -327.13401 -327.13401 -15.337235 -12.304462 -32.007426 -1.6998158 -327.13401 0 687000 -327.13407 -327.13407 0.1868088 1.8578418 -0.027114495 -1.2703009 -327.13407 0 687100 -327.13407 -327.13407 0.31985917 -0.2300312 0.90511053 0.28449818 -327.13407 0 687200 -327.13407 -327.13407 0.12186985 0.1299357 -0.47710542 0.71277926 -327.13407 0 687300 -327.13407 -327.13407 -0.01811701 0.07914596 -0.092295023 -0.041201965 -327.13407 0 687400 -327.13407 -327.13407 -0.0025877794 -0.0022087189 -0.0029352704 -0.002619349 -327.13407 0 687470 -327.13407 -327.13407 -9.2302361e-06 -1.0288174e-05 -8.2244238e-06 -9.1781104e-06 -327.13407 0 Loop time of 0.904993 on 1 procs for 623 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 = -327.132754246 -327.134071365 -327.134071365 Force two-norm initial, final = 0.811965 2.57347e-08 Force max component initial, final = 0.547339 1.28172e-08 Final line search alpha, max atom move = 1 1.28172e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74846 | 0.74846 | 0.74846 | 0.0 | 82.70 Neigh | 0.039507 | 0.039507 | 0.039507 | 0.0 | 4.37 Comm | 0.031393 | 0.031393 | 0.031393 | 0.0 | 3.47 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 0.13 Other | | 0.08424 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687470 -327.1946 -327.1946 -65.350803 438.56352 -280.19741 -354.41853 -327.1946 0 687500 -327.19568 -327.19568 17.052234 -30.908755 61.70669 20.358767 -327.19568 0 687600 -327.19574 -327.19574 -0.84958017 -0.25027975 -2.0301474 -0.26831334 -327.19574 0 687700 -327.19575 -327.19575 -0.37344117 0.44439003 -0.42542094 -1.1392926 -327.19575 0 687800 -327.19575 -327.19575 -0.024599018 0.13045047 -0.033045642 -0.17120188 -327.19575 0 687900 -327.19575 -327.19575 -0.0079845749 0.0012030832 -0.01211134 -0.013045467 -327.19575 0 687941 -327.19575 -327.19575 0.012148528 0.016674106 0.0011990343 0.018572444 -327.19575 0 Loop time of 0.679239 on 1 procs for 471 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.194604722 -327.195745402 -327.195745402 Force two-norm initial, final = 0.797829 3.19253e-05 Force max component initial, final = 0.546505 2.31461e-05 Final line search alpha, max atom move = 1 2.31461e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56369 | 0.56369 | 0.56369 | 0.0 | 82.99 Neigh | 0.027913 | 0.027913 | 0.027913 | 0.0 | 4.11 Comm | 0.023467 | 0.023467 | 0.023467 | 0.0 | 3.45 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.13 Other | | 0.06311 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 687941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687941 -327.24892 -327.24892 -52.08497 472.91533 -321.1918 -307.97844 -327.24892 0 688000 -327.2499 -327.2499 20.220022 33.35663 5.4217918 21.881645 -327.2499 0 688100 -327.24997 -327.24997 -0.63174516 -3.7621589 3.0745356 -1.2076121 -327.24997 0 688200 -327.24997 -327.24997 0.47468813 0.1255403 1.53474 -0.23621594 -327.24997 0 688300 -327.24997 -327.24997 -1.2979527 -0.72081083 -2.7361589 -0.43688836 -327.24997 0 688400 -327.24997 -327.24997 -0.025532187 -0.0097050834 0.02605852 -0.092949997 -327.24997 0 688500 -327.24997 -327.24997 -0.032981457 -0.1097628 0.08590269 -0.075084263 -327.24997 0 688600 -327.24997 -327.24997 -0.014578495 -0.03941218 0.0023490716 -0.0066723754 -327.24997 0 688700 -327.24997 -327.24997 0.0014530816 0.00082527947 0.00045517821 0.0030787871 -327.24997 0 688800 -327.24997 -327.24997 3.330623e-08 1.0804734e-07 6.3149877e-08 -7.1278527e-08 -327.24997 0 688864 -327.24997 -327.24997 -1.2257096e-07 -1.5954603e-07 -1.9751363e-08 -1.8841549e-07 -327.24997 0 Loop time of 1.34895 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.248923566 -327.249973983 -327.249973983 Force two-norm initial, final = 0.819248 3.09899e-10 Force max component initial, final = 0.58927 2.3479e-10 Final line search alpha, max atom move = 1 2.3479e-10 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1084 | 1.1084 | 1.1084 | 0.0 | 82.16 Neigh | 0.067487 | 0.067487 | 0.067487 | 0.0 | 5.00 Comm | 0.047306 | 0.047306 | 0.047306 | 0.0 | 3.51 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.02 Modify | 0.0018108 | 0.0018108 | 0.0018108 | 0.0 | 0.13 Other | | 0.1237 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688864 -327.2878 -327.2878 -26.716343 477.10653 -350.97606 -206.2795 -327.2878 0 688900 -327.28832 -327.28832 -3.1531873 -6.0157536 -0.65966433 -2.7841439 -327.28832 0 689000 -327.28834 -327.28834 -0.50771821 0.70907107 1.9312668 -4.1634925 -327.28834 0 689100 -327.28834 -327.28834 0.0056037821 0.0061469645 0.019230916 -0.0085665342 -327.28834 0 689185 -327.28834 -327.28834 -0.0031823083 -0.0015162281 -0.0069982052 -0.0010324916 -327.28834 0 Loop time of 0.48868 on 1 procs for 321 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.287795043 -327.288344981 -327.288344981 Force two-norm initial, final = 0.786662 9.40313e-06 Force max component initial, final = 0.59442 8.72107e-06 Final line search alpha, max atom move = 1 8.72107e-06 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38445 | 0.38445 | 0.38445 | 0.0 | 78.67 Neigh | 0.042057 | 0.042057 | 0.042057 | 0.0 | 8.61 Comm | 0.018096 | 0.018096 | 0.018096 | 0.0 | 3.70 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.13 Other | | 0.04337 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 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 : 689185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689185 -327.3004 -327.3004 -18.570405 434.65351 -404.73318 -85.631551 -327.3004 0 689200 -327.30067 -327.30067 -23.842667 -23.284904 -24.685948 -23.557149 -327.30067 0 689300 -327.3007 -327.3007 -1.5944669 -1.1753862 2.180864 -5.7888785 -327.3007 0 689400 -327.30071 -327.30071 -1.0864278 1.3954259 -5.2248723 0.57016284 -327.30071 0 689500 -327.30071 -327.30071 0.89392308 0.1396778 1.7963779 0.74571358 -327.30071 0 689600 -327.30071 -327.30071 -0.1327988 -0.5296287 0.24079793 -0.10956563 -327.30071 0 689700 -327.30071 -327.30071 -0.024448874 0.03546647 0.18694718 -0.29576027 -327.30071 0 689800 -327.30071 -327.30071 0.01999304 0.13170767 0.012059971 -0.08378852 -327.30071 0 689900 -327.30071 -327.30071 0.088960912 0.34260543 -0.076264056 0.00054136418 -327.30071 0 690000 -327.30071 -327.30071 0.014809758 0.011859279 0.022380912 0.010189082 -327.30071 0 690053 -327.30071 -327.30071 -0.001010619 -0.0012232312 -0.00043273367 -0.0013758922 -327.30071 0 Loop time of 1.24423 on 1 procs for 868 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.300398144 -327.300709279 -327.300709279 Force two-norm initial, final = 0.74889 2.56383e-06 Force max component initial, final = 0.541513 1.7142e-06 Final line search alpha, max atom move = 1 1.7142e-06 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0397 | 1.0397 | 1.0397 | 0.0 | 83.56 Neigh | 0.044597 | 0.044597 | 0.044597 | 0.0 | 3.58 Comm | 0.042486 | 0.042486 | 0.042486 | 0.0 | 3.41 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.02 Modify | 0.0016661 | 0.0016661 | 0.0016661 | 0.0 | 0.13 Other | | 0.1155 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690053 -327.27942 -327.27942 51.619567 390.82521 -379.36655 143.40004 -327.27942 0 690100 -327.27971 -327.27971 -1.2527529 -0.82827736 -9.2104763 6.2804951 -327.27971 0 690200 -327.27971 -327.27971 0.16253736 1.3818274 0.48427591 -1.3784912 -327.27971 0 690300 -327.27971 -327.27971 -0.61058605 -0.81641875 -0.26388205 -0.75145734 -327.27971 0 690400 -327.27971 -327.27971 0.20032849 0.43389246 0.54403497 -0.37694197 -327.27971 0 690500 -327.27971 -327.27971 -0.001561136 0.00095818012 -0.0030523942 -0.0025891939 -327.27971 0 690600 -327.27971 -327.27971 -9.6304339e-05 -8.6731697e-05 -0.00012061821 -8.1563108e-05 -327.27971 0 690647 -327.27971 -327.27971 -0.00011732278 -0.00019486392 -0.00012440434 -3.2700092e-05 -327.27971 0 Loop time of 0.841529 on 1 procs for 594 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 = -327.279418461 -327.279711425 -327.279711425 Force two-norm initial, final = 0.703991 2.92822e-07 Force max component initial, final = 0.4869 2.42711e-07 Final line search alpha, max atom move = 1 2.42711e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70944 | 0.70944 | 0.70944 | 0.0 | 84.30 Neigh | 0.023679 | 0.023679 | 0.023679 | 0.0 | 2.81 Comm | 0.028373 | 0.028373 | 0.028373 | 0.0 | 3.37 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.13 Other | | 0.07873 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 690647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690647 -327.22026 -327.22026 44.046624 209.48307 -422.72891 345.38571 -327.22026 0 690700 -327.22136 -327.22136 1.05564 5.6644942 3.5810131 -6.0785874 -327.22136 0 690800 -327.22139 -327.22139 -1.1576317 -0.32713303 -1.9740472 -1.1717148 -327.22139 0 690900 -327.22139 -327.22139 -0.51604036 -0.41205348 -0.61130027 -0.52476735 -327.22139 0 691000 -327.2214 -327.2214 -0.22236605 -3.0419781 -0.039392695 2.4142726 -327.2214 0 691100 -327.2214 -327.2214 -0.0049967675 0.0011998144 0.085371458 -0.10156158 -327.2214 0 691200 -327.2214 -327.2214 0.031518205 -0.12492222 0.097498486 0.12197835 -327.2214 0 691300 -327.2214 -327.2214 0.012303155 -0.0073702299 0.081974678 -0.037694982 -327.2214 0 691400 -327.2214 -327.2214 0.00090376955 0.0010371151 0.0028006034 -0.0011264098 -327.2214 0 691434 -327.2214 -327.2214 2.6371157e-06 0.00010470162 -3.8115721e-05 -5.8674554e-05 -327.2214 0 Loop time of 1.11934 on 1 procs for 787 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 = -327.220262241 -327.221395577 -327.221395577 Force two-norm initial, final = 0.743257 1.78294e-07 Force max component initial, final = 0.526673 1.30433e-07 Final line search alpha, max atom move = 1 1.30433e-07 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94143 | 0.94143 | 0.94143 | 0.0 | 84.11 Neigh | 0.03337 | 0.03337 | 0.03337 | 0.0 | 2.98 Comm | 0.037968 | 0.037968 | 0.037968 | 0.0 | 3.39 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.02 Modify | 0.001507 | 0.001507 | 0.001507 | 0.0 | 0.13 Other | | 0.1048 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 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 : 691434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691434 -327.12004 -327.12004 163.47539 154.70484 -341.15183 676.87315 -327.12004 0 691500 -327.12316 -327.12316 13.82378 15.785034 13.6667 12.019607 -327.12316 0 691600 -327.12323 -327.12323 0.24060046 0.18095314 0.4621587 0.078689524 -327.12323 0 691700 -327.12324 -327.12324 -0.21177946 -0.4031903 -0.013880619 -0.21826744 -327.12324 0 691800 -327.12324 -327.12324 -0.038589994 -0.051759589 -0.0793656 0.015355205 -327.12324 0 691900 -327.12324 -327.12324 0.0023010761 0.0050690253 -0.0015471772 0.0033813803 -327.12324 0 692000 -327.12324 -327.12324 2.1403162e-05 0.00015372456 -8.0894633e-05 -8.6204381e-06 -327.12324 0 692100 -327.12324 -327.12324 1.3451618e-06 1.8230818e-06 5.3394439e-07 1.6784593e-06 -327.12324 0 692131 -327.12324 -327.12324 -2.107981e-06 -1.6619654e-07 -6.9105682e-06 7.5282182e-07 -327.12324 0 Loop time of 1.03303 on 1 procs for 697 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 = -327.120036015 -327.123236332 -327.123236332 Force two-norm initial, final = 0.996378 8.82295e-09 Force max component initial, final = 0.843346 8.61343e-09 Final line search alpha, max atom move = 1 8.61343e-09 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84187 | 0.84187 | 0.84187 | 0.0 | 81.50 Neigh | 0.059369 | 0.059369 | 0.059369 | 0.0 | 5.75 Comm | 0.036597 | 0.036597 | 0.036597 | 0.0 | 3.54 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0013444 | 0.0013444 | 0.0013444 | 0.0 | 0.13 Other | | 0.09363 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 85 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692131 -326.98539 -326.98539 274.78788 95.27261 -254.03898 983.13002 -326.98539 0 692200 -326.99142 -326.99142 6.4402842 3.8019037 4.7982717 10.720677 -326.99142 0 692300 -326.99151 -326.99151 0.48068699 4.5925395 -1.3035337 -1.8469448 -326.99151 0 692400 -326.99151 -326.99151 -0.075109433 -0.48657512 1.4784072 -1.2171604 -326.99151 0 692500 -326.99151 -326.99151 0.0066898775 -0.023404607 0.072100967 -0.028626727 -326.99151 0 692600 -326.99151 -326.99151 0.00021561208 0.00023821051 0.00021375735 0.00019486839 -326.99151 0 692688 -326.99151 -326.99151 1.9001226e-06 -1.5414303e-05 1.6734427e-06 1.9441228e-05 -326.99151 0 Loop time of 0.837144 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.985393333 -326.991513846 -326.991513846 Force two-norm initial, final = 1.31796 3.29062e-08 Force max component initial, final = 1.22513 2.42228e-08 Final line search alpha, max atom move = 1 2.42228e-08 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66465 | 0.66465 | 0.66465 | 0.0 | 79.40 Neigh | 0.066617 | 0.066617 | 0.066617 | 0.0 | 7.96 Comm | 0.030478 | 0.030478 | 0.030478 | 0.0 | 3.64 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.13 Other | | 0.07418 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692688 -326.82842 -326.82842 334.19328 19.401491 -201.19963 1184.378 -326.82842 0 692700 -326.83508 -326.83508 -94.062048 -62.593012 -179.27177 -40.321365 -326.83508 0 692800 -326.83689 -326.83689 -6.8365133 -0.067765882 -7.2684854 -13.173289 -326.83689 0 692900 -326.83696 -326.83696 0.13668124 -0.62162128 1.6586622 -0.6269972 -326.83696 0 693000 -326.83696 -326.83696 0.40970449 0.71655846 0.40855473 0.10400029 -326.83696 0 693100 -326.83696 -326.83696 0.32337604 0.56904804 0.071758925 0.32932114 -326.83696 0 693129 -326.83696 -326.83696 -0.0009035361 -0.0048929908 -0.0053775725 0.007559955 -326.83696 0 Loop time of 0.69004 on 1 procs for 441 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.828419366 -326.836962237 -326.836962237 Force two-norm initial, final = 1.5547 2.55782e-05 Force max component initial, final = 1.47633 9.422e-06 Final line search alpha, max atom move = 1 9.422e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53453 | 0.53453 | 0.53453 | 0.0 | 77.46 Neigh | 0.06942 | 0.06942 | 0.06942 | 0.0 | 10.06 Comm | 0.025609 | 0.025609 | 0.025609 | 0.0 | 3.71 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.12 Other | | 0.05946 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693129 -326.6592 -326.6592 310.10835 -138.62245 -188.66198 1257.6095 -326.6592 0 693200 -326.66872 -326.66872 5.2628324 11.530363 -2.5254964 6.7836311 -326.66872 0 693300 -326.66885 -326.66885 0.2391621 -0.64183583 0.89524912 0.46407302 -326.66885 0 693400 -326.66885 -326.66885 0.7984819 1.2165133 0.063022029 1.1159104 -326.66885 0 693500 -326.66885 -326.66885 1.5538638 1.5574054 0.57757001 2.526616 -326.66885 0 693600 -326.66885 -326.66885 0.00071414703 -0.0041183812 0.014851625 -0.0085908027 -326.66885 0 693700 -326.66885 -326.66885 -0.00023180041 -0.0001819374 0.00114074 -0.0016542038 -326.66885 0 693800 -326.66885 -326.66885 -2.0077283e-06 -3.6334645e-06 1.3014823e-05 -1.5404544e-05 -326.66885 0 693810 -326.66885 -326.66885 1.4478263e-05 6.4896622e-06 3.2404205e-05 4.5409207e-06 -326.66885 0 Loop time of 1.00336 on 1 procs for 681 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.659200978 -326.668851934 -326.668851934 Force two-norm initial, final = 1.65754 4.22024e-08 Force max component initial, final = 1.56817 4.04212e-08 Final line search alpha, max atom move = 1 4.04212e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80973 | 0.80973 | 0.80973 | 0.0 | 80.70 Neigh | 0.06585 | 0.06585 | 0.06585 | 0.0 | 6.56 Comm | 0.035827 | 0.035827 | 0.035827 | 0.0 | 3.57 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0012848 | 0.0012848 | 0.0012848 | 0.0 | 0.13 Other | | 0.09046 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693810 -326.48606 -326.48606 254.43704 -321.19738 -168.28646 1252.795 -326.48606 0 693900 -326.49582 -326.49582 -28.448498 -51.596022 -40.130667 6.3811945 -326.49582 0 694000 -326.49588 -326.49588 2.3777339 1.9311722 7.4070042 -2.2049746 -326.49588 0 694100 -326.49588 -326.49588 -0.26406204 -0.3775803 0.37191166 -0.78651748 -326.49588 0 694200 -326.49588 -326.49588 -0.00044646683 0.00013337406 0.0032212312 -0.0046940057 -326.49588 0 694238 -326.49588 -326.49588 -0.0005858991 -0.0074824984 0.0045603305 0.0011644707 -326.49588 0 Loop time of 0.629297 on 1 procs for 428 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 = -326.486060893 -326.495878846 -326.495878846 Force two-norm initial, final = 1.68957 1.10576e-05 Force max component initial, final = 1.5627 9.33874e-06 Final line search alpha, max atom move = 1 9.33874e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51115 | 0.51115 | 0.51115 | 0.0 | 81.23 Neigh | 0.038073 | 0.038073 | 0.038073 | 0.0 | 6.05 Comm | 0.022181 | 0.022181 | 0.022181 | 0.0 | 3.52 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.13 Other | | 0.05697 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 54 Dangerous builds = 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 : 694238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694238 -326.31865 -326.31865 248.27876 -362.70863 -132.94414 1240.489 -326.31865 0 694300 -326.3277 -326.3277 7.6160821 0.64819881 12.787357 9.4126903 -326.3277 0 694400 -326.32783 -326.32783 1.2006606 4.6360288 5.5678248 -6.601872 -326.32783 0 694500 -326.32785 -326.32785 -0.37167082 0.54525382 -0.6184685 -1.0417978 -326.32785 0 694600 -326.32785 -326.32785 0.031177867 -0.039889369 0.19129318 -0.05787021 -326.32785 0 694700 -326.32785 -326.32785 -0.21644213 -0.35103223 0.060797837 -0.359092 -326.32785 0 694800 -326.32785 -326.32785 0.041356402 0.092821129 0.057614525 -0.026366448 -326.32785 0 694900 -326.32785 -326.32785 -0.0017958421 -0.0064442377 -0.0025669282 0.0036236396 -326.32785 0 695000 -326.32785 -326.32785 4.703987e-07 8.4220641e-06 -7.2405758e-06 2.2970779e-07 -326.32785 0 695100 -326.32785 -326.32785 4.0480413e-08 -1.2689833e-07 1.5301157e-07 9.5328005e-08 -326.32785 0 695128 -326.32785 -326.32785 -1.0969382e-09 1.9894078e-09 3.9064165e-09 -9.1866388e-09 -326.32785 0 Loop time of 1.30422 on 1 procs for 890 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 = -326.318648825 -326.327851692 -326.327851692 Force two-norm initial, final = 1.68156 1.96363e-11 Force max component initial, final = 1.54788 1.14608e-11 Final line search alpha, max atom move = 1 1.14608e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0623 | 1.0623 | 1.0623 | 0.0 | 81.45 Neigh | 0.076053 | 0.076053 | 0.076053 | 0.0 | 5.83 Comm | 0.045843 | 0.045843 | 0.045843 | 0.0 | 3.51 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.02 Modify | 0.0016744 | 0.0016744 | 0.0016744 | 0.0 | 0.13 Other | | 0.1181 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695128 -326.30767 -326.30767 34.531825 3.7659764 -49.689938 149.51944 -326.30767 0 695200 -326.3078 -326.3078 1.2667953 1.1260564 2.2997498 0.3745796 -326.3078 0 695300 -326.3078 -326.3078 -0.0030441373 0.039387727 -0.031576421 -0.016943718 -326.3078 0 695400 -326.3078 -326.3078 -0.062243541 0.14379504 -0.27989836 -0.050627303 -326.3078 0 695500 -326.3078 -326.3078 0.0043567234 -0.010946912 0.011410093 0.012606989 -326.3078 0 695600 -326.3078 -326.3078 -0.00088903942 0.00071651773 -0.0026874524 -0.0006961836 -326.3078 0 695610 -326.3078 -326.3078 -1.9560902e-06 8.8100835e-06 1.5067205e-05 -2.9745559e-05 -326.3078 0 Loop time of 0.673417 on 1 procs for 482 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 = -326.307669867 -326.307803481 -326.307803481 Force two-norm initial, final = 0.203428 4.31851e-07 Force max component initial, final = 0.186627 1.04892e-07 Final line search alpha, max atom move = 1 1.04892e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57494 | 0.57494 | 0.57494 | 0.0 | 85.38 Neigh | 0.01135 | 0.01135 | 0.01135 | 0.0 | 1.69 Comm | 0.022314 | 0.022314 | 0.022314 | 0.0 | 3.31 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.14 Other | | 0.06375 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 16 Dangerous builds = 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 : 695610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695610 -326.14043 -326.14043 218.57579 -405.46993 -124.22336 1185.4207 -326.14043 0 695700 -326.14887 -326.14887 9.385543 12.386835 4.093257 11.676537 -326.14887 0 695800 -326.14891 -326.14891 4.47619 4.4830974 4.9377442 4.0077285 -326.14891 0 695900 -326.14892 -326.14892 -0.22789161 0.81763099 0.1145232 -1.615829 -326.14892 0 696000 -326.14892 -326.14892 0.29470783 -1.5825466 1.861351 0.60531916 -326.14892 0 696100 -326.14892 -326.14892 -0.0023118998 -0.0082653084 -0.015179346 0.016508955 -326.14892 0 696200 -326.14892 -326.14892 0.0012694351 0.00063869573 0.00027738609 0.0028922235 -326.14892 0 696209 -326.14892 -326.14892 -0.0011050162 -0.0030565576 -0.0069726059 0.006714115 -326.14892 0 Loop time of 0.909306 on 1 procs for 599 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.140426552 -326.148916603 -326.148916603 Force two-norm initial, final = 1.62708 1.28218e-05 Force max component initial, final = 1.47969 8.70593e-06 Final line search alpha, max atom move = 1 8.70593e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71828 | 0.71828 | 0.71828 | 0.0 | 78.99 Neigh | 0.076199 | 0.076199 | 0.076199 | 0.0 | 8.38 Comm | 0.03318 | 0.03318 | 0.03318 | 0.0 | 3.65 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.13 Other | | 0.08027 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696209 -326.00055 -326.00055 205.40596 -365.46147 -92.660022 1074.3394 -326.00055 0 696300 -326.00712 -326.00712 -5.6445965 -7.5222396 -6.2313584 -3.1801917 -326.00712 0 696400 -326.00719 -326.00719 -0.25521838 2.6648216 -2.1017331 -1.3287436 -326.00719 0 696500 -326.00719 -326.00719 -0.03900953 -0.28979812 -0.019758508 0.19252804 -326.00719 0 696600 -326.00719 -326.00719 0.27034883 -0.10039974 0.2684544 0.64299181 -326.00719 0 696700 -326.00719 -326.00719 0.11610256 0.18953254 0.32211005 -0.16333491 -326.00719 0 696800 -326.00719 -326.00719 0.048618134 0.13681284 -0.1182776 0.12731916 -326.00719 0 696900 -326.00719 -326.00719 0.12981099 -0.1153427 0.15064211 0.35413355 -326.00719 0 697000 -326.00719 -326.00719 -0.00036649282 -0.0067431093 0.005195119 0.00044851187 -326.00719 0 697100 -326.00719 -326.00719 -9.582654e-07 -7.2912436e-06 2.4716008e-06 1.9448466e-06 -326.00719 0 697108 -326.00719 -326.00719 -1.0713489e-05 -1.0235502e-05 -1.6097296e-05 -5.8076699e-06 -326.00719 0 Loop time of 1.29586 on 1 procs for 899 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 = -326.000552344 -326.007185592 -326.007185592 Force two-norm initial, final = 1.47146 2.86816e-08 Force max component initial, final = 1.34149 2.01046e-08 Final line search alpha, max atom move = 1 2.01046e-08 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0809 | 1.0809 | 1.0809 | 0.0 | 83.42 Neigh | 0.048704 | 0.048704 | 0.048704 | 0.0 | 3.76 Comm | 0.044432 | 0.044432 | 0.044432 | 0.0 | 3.43 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.02 Modify | 0.0017073 | 0.0017073 | 0.0017073 | 0.0 | 0.13 Other | | 0.1198 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 68 Dangerous builds = 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 : 697108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697108 -325.87974 -325.87974 188.41909 -301.68472 -68.781183 935.72316 -325.87974 0 697200 -325.88475 -325.88475 5.6200156 -4.1114823 9.988088 10.983441 -325.88475 0 697300 -325.88477 -325.88477 1.2166524 -3.5749721 -1.2216013 8.4465306 -325.88477 0 697400 -325.88477 -325.88477 -1.3236149 -1.0263137 -0.28586096 -2.6586699 -325.88477 0 697500 -325.88477 -325.88477 -0.11639274 -0.18290775 -0.38667528 0.22040481 -325.88477 0 697600 -325.88477 -325.88477 -0.037937468 0.0042254521 -0.026752625 -0.09128523 -325.88477 0 697700 -325.88477 -325.88477 0.003594726 -0.00038229215 0.0032791035 0.0078873667 -325.88477 0 697776 -325.88477 -325.88477 1.9824036e-05 1.5465039e-05 2.0896454e-05 2.3110615e-05 -325.88477 0 Loop time of 0.991973 on 1 procs for 668 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 = -325.879743206 -325.88477155 -325.88477155 Force two-norm initial, final = 1.27444 4.66606e-08 Force max component initial, final = 1.16873 2.88627e-08 Final line search alpha, max atom move = 1 2.88627e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80587 | 0.80587 | 0.80587 | 0.0 | 81.24 Neigh | 0.05964 | 0.05964 | 0.05964 | 0.0 | 6.01 Comm | 0.03493 | 0.03493 | 0.03493 | 0.0 | 3.52 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0013218 | 0.0013218 | 0.0013218 | 0.0 | 0.13 Other | | 0.08999 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697776 -325.78058 -325.78058 149.37548 -263.05534 -55.582726 766.7645 -325.78058 0 697800 -325.78383 -325.78383 -7.4951987 -10.839189 -1.2932203 -10.353186 -325.78383 0 697900 -325.78417 -325.78417 -6.1841697 -1.4206624 -10.648754 -6.483093 -325.78417 0 698000 -325.78418 -325.78418 0.036246962 0.17024725 0.20337043 -0.26487679 -325.78418 0 698100 -325.78418 -325.78418 -0.1183206 -0.13730452 -0.13058326 -0.087074017 -325.78418 0 698200 -325.78418 -325.78418 -0.016040064 -0.019959158 -0.0095130715 -0.018647963 -325.78418 0 698300 -325.78418 -325.78418 0.00013042603 8.6966651e-05 0.00011631656 0.00018799487 -325.78418 0 698400 -325.78418 -325.78418 -9.7305029e-06 -7.762228e-06 -1.3755082e-05 -7.6741989e-06 -325.78418 0 698500 -325.78418 -325.78418 -3.4130049e-09 -2.999018e-09 1.5381924e-07 -1.6105924e-07 -325.78418 0 698517 -325.78418 -325.78418 -2.566169e-08 -4.6116787e-08 -2.0481552e-08 -1.0386731e-08 -325.78418 0 Loop time of 1.07052 on 1 procs for 741 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.780582311 -325.784176209 -325.784176209 Force two-norm initial, final = 1.05062 7.77515e-11 Force max component initial, final = 0.957951 5.76365e-11 Final line search alpha, max atom move = 1 5.76365e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89283 | 0.89283 | 0.89283 | 0.0 | 83.40 Neigh | 0.040761 | 0.040761 | 0.040761 | 0.0 | 3.81 Comm | 0.036525 | 0.036525 | 0.036525 | 0.0 | 3.41 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.0014253 | 0.0014253 | 0.0014253 | 0.0 | 0.13 Other | | 0.09876 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 58 Dangerous builds = 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 : 698517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698517 -325.70457 -325.70457 107.05507 -214.59282 -45.637313 581.39534 -325.70457 0 698600 -325.70654 -325.70654 1.4459615 -3.0933856 9.617724 -2.1864539 -325.70654 0 698700 -325.70656 -325.70656 -0.21194092 -0.15820986 -0.16095717 -0.31665572 -325.70656 0 698800 -325.70656 -325.70656 0.015296367 0.017529232 -0.0096787295 0.038038598 -325.70656 0 698900 -325.70656 -325.70656 -0.0010040993 0.01231322 -0.011532149 -0.0037933694 -325.70656 0 699000 -325.70656 -325.70656 -7.3143473e-08 5.8323008e-07 4.5934159e-07 -1.2620021e-06 -325.70656 0 699011 -325.70656 -325.70656 2.146442e-06 2.870686e-06 2.5572357e-06 1.0114045e-06 -325.70656 0 Loop time of 0.728237 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.704574729 -325.70655772 -325.70655772 Force two-norm initial, final = 0.803881 5.02105e-09 Force max component initial, final = 0.726543 3.58829e-09 Final line search alpha, max atom move = 1 3.58829e-09 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59776 | 0.59776 | 0.59776 | 0.0 | 82.08 Neigh | 0.038253 | 0.038253 | 0.038253 | 0.0 | 5.25 Comm | 0.025238 | 0.025238 | 0.025238 | 0.0 | 3.47 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.13 Other | | 0.06589 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 54 Dangerous builds = 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 : 699011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699011 -325.65131 -325.65131 98.292071 -131.12533 -18.12005 444.12159 -325.65131 0 699100 -325.65238 -325.65238 -10.813043 -14.779675 -20.658419 2.9989647 -325.65238 0 699200 -325.65239 -325.65239 -0.097313807 -1.2615766 2.8626853 -1.8930502 -325.65239 0 699300 -325.65239 -325.65239 1.1637611 1.7122392 -0.019083756 1.7981278 -325.65239 0 699400 -325.65239 -325.65239 0.09103283 0.14056833 0.18702734 -0.054497179 -325.65239 0 699500 -325.65239 -325.65239 -0.029698854 -0.042911928 -0.054909272 0.0087246369 -325.65239 0 699600 -325.65239 -325.65239 0.0014269086 0.00080521613 0.0016666063 0.0018089034 -325.65239 0 699601 -325.65239 -325.65239 -0.00020105797 -0.00033427154 -0.00038560331 0.00011670093 -325.65239 0 Loop time of 0.866544 on 1 procs for 590 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.651309318 -325.652388302 -325.652388302 Force two-norm initial, final = 0.598075 1.23403e-06 Force max component initial, final = 0.555088 4.82002e-07 Final line search alpha, max atom move = 1 4.82002e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71156 | 0.71156 | 0.71156 | 0.0 | 82.11 Neigh | 0.043818 | 0.043818 | 0.043818 | 0.0 | 5.06 Comm | 0.030316 | 0.030316 | 0.030316 | 0.0 | 3.50 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.13 Other | | 0.07949 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 62 Dangerous builds = 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 : 699601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699601 -325.6215 -325.6215 55.209086 -73.065903 -10.988609 249.68177 -325.6215 0 699700 -325.62185 -325.62185 2.9601858 11.03363 -8.165465 6.0123921 -325.62185 0 699800 -325.62186 -325.62186 0.16680474 0.43631852 -0.6687086 0.7328043 -325.62186 0 699900 -325.62186 -325.62186 0.53512441 -1.1320483 0.082545135 2.6548764 -325.62186 0 700000 -325.62186 -325.62186 0.08086702 0.049885942 0.21786224 -0.025147121 -325.62186 0 700100 -325.62186 -325.62186 -0.00045667203 -0.0021074924 0.0013069 -0.00056942369 -325.62186 0 700138 -325.62186 -325.62186 -0.0021348746 -0.00070815159 -0.0021515905 -0.0035448816 -325.62186 0 Loop time of 0.792728 on 1 procs for 537 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 = -325.621502795 -325.621856214 -325.621856214 Force two-norm initial, final = 0.336361 8.8275e-06 Force max component initial, final = 0.31211 4.43114e-06 Final line search alpha, max atom move = 1 4.43114e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64669 | 0.64669 | 0.64669 | 0.0 | 81.58 Neigh | 0.043822 | 0.043822 | 0.043822 | 0.0 | 5.53 Comm | 0.028122 | 0.028122 | 0.028122 | 0.0 | 3.55 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.14 Other | | 0.07288 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700138 -325.61511 -325.61511 12.083877 -13.682183 -4.7393757 54.673191 -325.61511 0 700200 -325.61515 -325.61515 0.5744397 0.058859981 0.94358399 0.72087512 -325.61515 0 700300 -325.61515 -325.61515 -0.12294533 -0.092099975 0.16681508 -0.44355109 -325.61515 0 700400 -325.61515 -325.61515 -0.14177151 -0.40068715 0.025639257 -0.050266635 -325.61515 0 700500 -325.61515 -325.61515 0.0013117055 -2.8207814e-06 -0.0015996282 0.0055375656 -325.61515 0 700600 -325.61515 -325.61515 -0.00040499803 -0.00032117943 -0.00049996272 -0.00039385193 -325.61515 0 700635 -325.61515 -325.61515 3.9775728e-06 4.4840438e-05 -2.2864296e-05 -1.0043424e-05 -325.61515 0 Loop time of 0.698145 on 1 procs for 497 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.615114103 -325.615146482 -325.615146482 Force two-norm initial, final = 0.075199 6.44134e-08 Force max component initial, final = 0.0683486 5.60576e-08 Final line search alpha, max atom move = 1 5.60576e-08 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60038 | 0.60038 | 0.60038 | 0.0 | 86.00 Neigh | 0.0070722 | 0.0070722 | 0.0070722 | 0.0 | 1.01 Comm | 0.022846 | 0.022846 | 0.022846 | 0.0 | 3.27 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.14 Other | | 0.06672 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 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 : 700635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700635 -325.63217 -325.63217 -30.542216 45.244296 1.2635465 -138.13449 -325.63217 0 700700 -325.63228 -325.63228 3.2343737 6.5515346 -3.5007557 6.6523421 -325.63228 0 700800 -325.63229 -325.63229 2.9254478 3.7282499 1.7692041 3.2788894 -325.63229 0 700900 -325.63229 -325.63229 1.7412496 1.8194233 0.3374144 3.0669112 -325.63229 0 701000 -325.63229 -325.63229 -0.53236609 -0.94705268 0.89676583 -1.5468114 -325.63229 0 701100 -325.63229 -325.63229 0.027990023 0.0032493167 0.090875789 -0.010155036 -325.63229 0 701200 -325.63229 -325.63229 0.02919189 0.0091482947 0.053981797 0.024445578 -325.63229 0 701300 -325.63229 -325.63229 0.00027395245 0.00017487225 0.00037731086 0.00026967424 -325.63229 0 701313 -325.63229 -325.63229 -0.00028219751 1.0365655e-05 -0.00035786688 -0.00049909131 -325.63229 0 Loop time of 0.966124 on 1 procs for 678 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.632168391 -325.63228965 -325.63228965 Force two-norm initial, final = 0.188222 1.05869e-06 Force max component initial, final = 0.172689 6.23945e-07 Final line search alpha, max atom move = 1 6.23945e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82175 | 0.82175 | 0.82175 | 0.0 | 85.06 Neigh | 0.019863 | 0.019863 | 0.019863 | 0.0 | 2.06 Comm | 0.031817 | 0.031817 | 0.031817 | 0.0 | 3.29 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.03 Modify | 0.001296 | 0.001296 | 0.001296 | 0.0 | 0.13 Other | | 0.09115 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 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 : 701313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701313 -325.67257 -325.67257 -72.191032 102.05855 7.6174592 -326.2491 -325.67257 0 701400 -325.67316 -325.67316 -1.3944541 -5.5860286 13.875654 -12.472988 -325.67316 0 701500 -325.67317 -325.67317 2.2215941 2.8004233 2.0334471 1.8309119 -325.67317 0 701600 -325.67318 -325.67318 -0.16327023 0.14370489 -1.3807838 0.74726818 -325.67318 0 701700 -325.67318 -325.67318 0.91315745 0.83058677 1.2584421 0.65044352 -325.67318 0 701799 -325.67318 -325.67318 -0.062451136 0.0063443941 -0.12237969 -0.071318115 -325.67318 0 Loop time of 0.751332 on 1 procs for 486 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.672565618 -325.673175764 -325.673175764 Force two-norm initial, final = 0.441235 0.000188857 Force max component initial, final = 0.407842 0.000152974 Final line search alpha, max atom move = 1 0.000152974 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58781 | 0.58781 | 0.58781 | 0.0 | 78.24 Neigh | 0.069341 | 0.069341 | 0.069341 | 0.0 | 9.23 Comm | 0.027727 | 0.027727 | 0.027727 | 0.0 | 3.69 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.12 Other | | 0.0654 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701799 -325.7363 -325.7363 -79.18919 197.54132 19.991833 -455.10072 -325.7363 0 701800 -325.73639 -325.73639 55.151873 75.061514 27.751801 62.642304 -325.73639 0 701900 -325.7376 -325.7376 0.40058368 0.38352341 0.89685017 -0.078622531 -325.7376 0 702000 -325.73761 -325.73761 0.73668409 0.60272714 2.2876142 -0.68028906 -325.73761 0 702100 -325.73761 -325.73761 -0.012981689 -0.077188371 -0.10928552 0.14752882 -325.73761 0 702200 -325.73761 -325.73761 -0.013839162 -0.014280315 -0.0187384 -0.0084987715 -325.73761 0 702211 -325.73761 -325.73761 0.0050569555 0.011808545 -0.0026416878 0.0060040093 -325.73761 0 Loop time of 0.610286 on 1 procs for 412 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 = -325.736299589 -325.737610989 -325.737610989 Force two-norm initial, final = 0.642087 2.72107e-05 Force max component initial, final = 0.568859 1.47569e-05 Final line search alpha, max atom move = 1 1.47569e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49734 | 0.49734 | 0.49734 | 0.0 | 81.49 Neigh | 0.035602 | 0.035602 | 0.035602 | 0.0 | 5.83 Comm | 0.02147 | 0.02147 | 0.02147 | 0.0 | 3.52 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.13 Other | | 0.05492 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702211 -325.82338 -325.82338 -85.685421 287.10879 32.062934 -576.22799 -325.82338 0 702300 -325.82575 -325.82575 -0.5095275 26.739908 3.2244764 -31.492967 -325.82575 0 702400 -325.8258 -325.8258 0.87889812 0.86428325 0.52683575 1.2455753 -325.8258 0 702500 -325.82581 -325.82581 -0.22170327 0.025244341 -0.40753055 -0.2828236 -325.82581 0 702600 -325.82581 -325.82581 -0.29179001 0.083917908 -0.49965254 -0.4596354 -325.82581 0 702700 -325.82581 -325.82581 -0.014308113 -0.030845418 0.022674839 -0.034753758 -325.82581 0 702800 -325.82581 -325.82581 2.4777182e-05 2.5041712e-05 -0.0002834215 0.00033271133 -325.82581 0 702829 -325.82581 -325.82581 -1.8032886e-05 0.00079746651 -0.00040117512 -0.00045039005 -325.82581 0 Loop time of 0.961067 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.82338161 -325.825805884 -325.825805884 Force two-norm initial, final = 0.834515 1.81454e-06 Force max component initial, final = 0.720171 9.96365e-07 Final line search alpha, max atom move = 1 9.96365e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74448 | 0.74448 | 0.74448 | 0.0 | 77.46 Neigh | 0.096685 | 0.096685 | 0.096685 | 0.0 | 10.06 Comm | 0.035733 | 0.035733 | 0.035733 | 0.0 | 3.72 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0011923 | 0.0011923 | 0.0011923 | 0.0 | 0.12 Other | | 0.08279 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 137 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702829 -325.9336 -325.9336 -158.45452 277.34488 39.150475 -791.85892 -325.9336 0 702900 -325.93741 -325.93741 1.4072705 0.69995137 3.7824475 -0.26058727 -325.93741 0 703000 -325.93752 -325.93752 -0.21430424 -0.38935422 1.1983548 -1.4519133 -325.93752 0 703100 -325.93752 -325.93752 -0.75762622 -0.16515948 -0.45455925 -1.6531599 -325.93752 0 703200 -325.93752 -325.93752 0.23610439 -0.054587124 0.15763013 0.60527017 -325.93752 0 703300 -325.93752 -325.93752 -0.012202016 -0.024416274 -0.0067334891 -0.0054562863 -325.93752 0 703400 -325.93752 -325.93752 -9.23584e-05 -0.00012914403 -0.00010107269 -4.685848e-05 -325.93752 0 703500 -325.93752 -325.93752 -1.8502666e-05 -1.7078157e-05 -3.3962135e-05 -4.4677055e-06 -325.93752 0 703509 -325.93752 -325.93752 4.4849762e-06 5.2933363e-06 7.0287604e-07 7.4587162e-06 -325.93752 0 Loop time of 0.997777 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 = -325.933604928 -325.9375243 -325.9375243 Force two-norm initial, final = 1.08531 1.21674e-08 Force max component initial, final = 0.989482 9.32096e-09 Final line search alpha, max atom move = 1 9.32096e-09 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81951 | 0.81951 | 0.81951 | 0.0 | 82.13 Neigh | 0.05081 | 0.05081 | 0.05081 | 0.0 | 5.09 Comm | 0.034745 | 0.034745 | 0.034745 | 0.0 | 3.48 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0013242 | 0.0013242 | 0.0013242 | 0.0 | 0.13 Other | | 0.09119 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 72 Dangerous builds = 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 : 703509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703509 -326.06461 -326.06461 -191.26908 305.88728 51.652333 -931.34687 -326.06461 0 703600 -326.06997 -326.06997 6.2086321 8.226553 27.234832 -16.835489 -326.06997 0 703700 -326.07008 -326.07008 -0.29531775 0.82781389 -0.58555173 -1.1282154 -326.07008 0 703800 -326.07009 -326.07009 0.51790727 0.5823029 -0.46465159 1.4360705 -326.07009 0 703900 -326.07009 -326.07009 0.089362463 0.10240969 0.056659103 0.10901859 -326.07009 0 704000 -326.07009 -326.07009 -5.9316816e-05 -0.0019737514 0.0012478157 0.00054798523 -326.07009 0 704015 -326.07009 -326.07009 0.00050214884 0.00046540899 0.00054938847 0.00049164907 -326.07009 0 Loop time of 0.79572 on 1 procs for 506 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 = -326.064610959 -326.070089192 -326.070089192 Force two-norm initial, final = 1.26855 1.69396e-06 Force max component initial, final = 1.1635 6.8619e-07 Final line search alpha, max atom move = 1 6.8619e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61022 | 0.61022 | 0.61022 | 0.0 | 76.69 Neigh | 0.085952 | 0.085952 | 0.085952 | 0.0 | 10.80 Comm | 0.030024 | 0.030024 | 0.030024 | 0.0 | 3.77 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.12 Other | | 0.06841 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 122 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704015 -326.21351 -326.21351 -217.82272 341.382 85.333181 -1080.1833 -326.21351 0 704100 -326.22059 -326.22059 57.676022 55.361044 106.50891 11.158109 -326.22059 0 704200 -326.22069 -326.22069 -9.7671665 -18.381636 -8.3471002 -2.572763 -326.22069 0 704300 -326.2207 -326.2207 0.45559629 -0.71502694 -0.20029717 2.282113 -326.2207 0 704400 -326.2207 -326.2207 -0.023472009 0.0055320131 0.048566375 -0.12451442 -326.2207 0 704500 -326.2207 -326.2207 0.0070619581 0.13366009 0.018426644 -0.13090086 -326.2207 0 704573 -326.2207 -326.2207 0.0021580641 -0.01362461 -0.0079467234 0.028045526 -326.2207 0 Loop time of 0.844985 on 1 procs for 558 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.213506519 -326.220697869 -326.220697869 Force two-norm initial, final = 1.46502 4.13884e-05 Force max component initial, final = 1.34906 3.50312e-05 Final line search alpha, max atom move = 1 3.50312e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67325 | 0.67325 | 0.67325 | 0.0 | 79.68 Neigh | 0.06482 | 0.06482 | 0.06482 | 0.0 | 7.67 Comm | 0.030643 | 0.030643 | 0.030643 | 0.0 | 3.63 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.13 Other | | 0.07505 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704573 -326.37723 -326.37723 -237.95928 339.27447 106.3899 -1159.5422 -326.37723 0 704600 -326.38505 -326.38505 -55.632035 -8.7228487 -3.9827045 -154.19055 -326.38505 0 704700 -326.38578 -326.38578 14.699395 -9.8870329 14.687327 39.297889 -326.38578 0 704800 -326.3858 -326.3858 1.7622196 -0.23280257 4.215333 1.3041282 -326.3858 0 704900 -326.38581 -326.38581 -3.2241137 -1.3684541 -2.4730556 -5.8308315 -326.38581 0 705000 -326.38581 -326.38581 -0.40013563 -1.2645154 0.19903601 -0.13492747 -326.38581 0 705092 -326.38581 -326.38581 0.012230132 0.047513552 -0.027949162 0.017126005 -326.38581 0 Loop time of 0.835984 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.377231023 -326.385807802 -326.385807802 Force two-norm initial, final = 1.56534 7.65405e-05 Force max component initial, final = 1.44769 5.9287e-05 Final line search alpha, max atom move = 1 5.9287e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62687 | 0.62687 | 0.62687 | 0.0 | 74.99 Neigh | 0.10539 | 0.10539 | 0.10539 | 0.0 | 12.61 Comm | 0.032291 | 0.032291 | 0.032291 | 0.0 | 3.86 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.12 Other | | 0.07028 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 150 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705092 -326.55043 -326.55043 -248.70637 317.38118 134.25995 -1197.7602 -326.55043 0 705100 -326.55676 -326.55676 -19.249284 -102.45385 112.20982 -67.503819 -326.55676 0 705200 -326.55977 -326.55977 1.452773 -7.6325649 6.5978603 5.3930234 -326.55977 0 705300 -326.55982 -326.55982 8.202353 2.1980076 2.9059671 19.503084 -326.55982 0 705400 -326.55982 -326.55982 -1.3036349 -0.80584128 2.2529216 -5.3579849 -326.55982 0 705500 -326.55982 -326.55982 -0.6831134 -1.0988103 -1.0178927 0.067362736 -326.55982 0 705600 -326.55982 -326.55982 -0.0037053124 -0.0061951139 -0.0055128349 0.00059201142 -326.55982 0 705693 -326.55982 -326.55982 0.0035111789 -0.0069813108 0.015348609 0.0021662384 -326.55982 0 Loop time of 0.922147 on 1 procs for 601 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 = -326.550430949 -326.559823025 -326.559823025 Force two-norm initial, final = 1.61005 2.12825e-05 Force max component initial, final = 1.49488 1.91504e-05 Final line search alpha, max atom move = 1 1.91504e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72498 | 0.72498 | 0.72498 | 0.0 | 78.62 Neigh | 0.081447 | 0.081447 | 0.081447 | 0.0 | 8.83 Comm | 0.034022 | 0.034022 | 0.034022 | 0.0 | 3.69 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.001173 | 0.001173 | 0.001173 | 0.0 | 0.13 Other | | 0.08032 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705693 -326.72603 -326.72603 -315.86715 150.61019 152.49251 -1250.7041 -326.72603 0 705700 -326.73269 -326.73269 73.86495 76.735574 -74.830081 219.68936 -326.73269 0 705800 -326.73623 -326.73623 6.2400608 3.3240023 29.237388 -13.841208 -326.73623 0 705900 -326.73635 -326.73635 4.7887369 0.038659359 7.7172529 6.6102985 -326.73635 0 706000 -326.73636 -326.73636 -3.6976345 -10.994287 -0.83515418 0.73653763 -326.73636 0 706100 -326.73636 -326.73636 -0.94664882 -1.5494381 -1.1308324 -0.15967587 -326.73636 0 706200 -326.73636 -326.73636 -0.14061524 -0.15384742 -0.093198603 -0.1747997 -326.73636 0 706300 -326.73636 -326.73636 -0.049875058 0.015441747 -0.030391299 -0.13467562 -326.73636 0 706400 -326.73636 -326.73636 -0.23425371 -0.28021749 -0.56925529 0.14671165 -326.73636 0 706500 -326.73636 -326.73636 0.0046818228 0.0085722436 -0.00077566929 0.0062488941 -326.73636 0 706575 -326.73636 -326.73636 -0.0028417497 -0.0066551223 -0.00019690657 -0.0016732202 -326.73636 0 Loop time of 1.36267 on 1 procs for 882 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.726034927 -326.736359379 -326.736359379 Force two-norm initial, final = 1.63957 8.57522e-06 Force max component initial, final = 1.56043 8.29838e-06 Final line search alpha, max atom move = 1 8.29838e-06 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0733 | 1.0733 | 1.0733 | 0.0 | 78.77 Neigh | 0.11948 | 0.11948 | 0.11948 | 0.0 | 8.77 Comm | 0.049516 | 0.049516 | 0.049516 | 0.0 | 3.63 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.02 Modify | 0.0017271 | 0.0017271 | 0.0017271 | 0.0 | 0.13 Other | | 0.1183 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 170 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706575 -326.8987 -326.8987 -323.85448 33.885211 196.37523 -1201.8239 -326.8987 0 706600 -326.90696 -326.90696 -32.284586 -95.41207 -221.37905 219.93737 -326.90696 0 706700 -326.90841 -326.90841 -6.1804471 1.9928897 -3.1304425 -17.403788 -326.90841 0 706800 -326.90842 -326.90842 -0.64463538 1.8835063 -2.2950451 -1.5223674 -326.90842 0 706900 -326.90843 -326.90843 0.26158378 0.82997654 -0.79205593 0.74683072 -326.90843 0 707000 -326.90843 -326.90843 0.055679307 0.3674619 0.28472357 -0.48514755 -326.90843 0 707100 -326.90843 -326.90843 -0.0043218665 0.011447531 0.0014797481 -0.025892879 -326.90843 0 707145 -326.90843 -326.90843 -0.017331312 -0.030957695 0.0024617556 -0.023497996 -326.90843 0 Loop time of 0.882237 on 1 procs for 570 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.898701025 -326.908428391 -326.908428391 Force two-norm initial, final = 1.57432 5.08399e-05 Force max component initial, final = 1.49881 3.85879e-05 Final line search alpha, max atom move = 1 3.85879e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68713 | 0.68713 | 0.68713 | 0.0 | 77.89 Neigh | 0.083992 | 0.083992 | 0.083992 | 0.0 | 9.52 Comm | 0.032845 | 0.032845 | 0.032845 | 0.0 | 3.72 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.13 Other | | 0.07696 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 120 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707145 -327.05889 -327.05889 -302.7939 -107.75876 246.46917 -1047.0921 -327.05889 0 707200 -327.06626 -327.06626 -27.906203 -48.503663 -26.400117 -8.814828 -327.06626 0 707300 -327.06653 -327.06653 -0.090007729 -3.7237634 0.49780394 2.9559362 -327.06653 0 707400 -327.06654 -327.06654 0.41089799 -2.7353442 6.8037896 -2.8357514 -327.06654 0 707500 -327.06654 -327.06654 0.1025093 0.083590924 -0.072036055 0.29597303 -327.06654 0 707600 -327.06654 -327.06654 0.0043218953 -0.015103038 0.065344685 -0.037275961 -327.06654 0 707700 -327.06654 -327.06654 0.030164728 0.027464928 0.010972575 0.052056682 -327.06654 0 707800 -327.06654 -327.06654 0.021738701 0.014476995 0.024364767 0.02637434 -327.06654 0 707806 -327.06654 -327.06654 0.0023713211 -0.012964347 0.0052284165 0.014849893 -327.06654 0 Loop time of 1.00241 on 1 procs for 661 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.058891312 -327.066539935 -327.066539935 Force two-norm initial, final = 1.39874 2.62289e-05 Force max component initial, final = 1.3053 1.85146e-05 Final line search alpha, max atom move = 1 1.85146e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.797 | 0.797 | 0.797 | 0.0 | 79.51 Neigh | 0.080068 | 0.080068 | 0.080068 | 0.0 | 7.99 Comm | 0.036117 | 0.036117 | 0.036117 | 0.0 | 3.60 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0012569 | 0.0012569 | 0.0012569 | 0.0 | 0.13 Other | | 0.08778 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 114 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707806 -327.19179 -327.19179 -207.96284 -94.529331 309.31599 -838.67518 -327.19179 0 707900 -327.19682 -327.19682 8.8659404 9.838035 8.0726467 8.6871394 -327.19682 0 708000 -327.19683 -327.19683 -1.0558769 -2.5057693 0.4408129 -1.1026743 -327.19683 0 708100 -327.19683 -327.19683 -0.0060743949 1.0419138 -2.445354 1.385217 -327.19683 0 708200 -327.19683 -327.19683 0.13911648 -0.0072056408 0.38205616 0.042498921 -327.19683 0 708300 -327.19683 -327.19683 0.00012847817 0.0010166222 -0.00065269099 2.1503301e-05 -327.19683 0 708398 -327.19683 -327.19683 0.00016407097 2.7447819e-05 0.00032808218 0.00013668291 -327.19683 0 Loop time of 0.89454 on 1 procs for 592 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.191791754 -327.196830182 -327.196830182 Force two-norm initial, final = 1.16064 5.75595e-07 Force max component initial, final = 1.04513 4.08677e-07 Final line search alpha, max atom move = 1 4.08677e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71333 | 0.71333 | 0.71333 | 0.0 | 79.74 Neigh | 0.069124 | 0.069124 | 0.069124 | 0.0 | 7.73 Comm | 0.032124 | 0.032124 | 0.032124 | 0.0 | 3.59 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.0011437 | 0.0011437 | 0.0011437 | 0.0 | 0.13 Other | | 0.07868 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708398 -327.28757 -327.28757 -149.46666 -211.23741 362.89925 -600.06181 -327.28757 0 708400 -327.28781 -327.28781 -93.786845 -98.199766 -158.53579 -24.624976 -327.28781 0 708500 -327.2902 -327.2902 -8.5158454 -15.972991 -20.526196 10.95165 -327.2902 0 708600 -327.29024 -327.29024 -3.4575127 -0.10263432 -4.4085227 -5.8613811 -327.29024 0 708700 -327.29025 -327.29025 1.6483669 -0.15919956 2.7285485 2.3757518 -327.29025 0 708800 -327.29025 -327.29025 0.099298621 0.10241062 0.093295063 0.10219018 -327.29025 0 708900 -327.29025 -327.29025 -0.0068706042 -0.0081171005 -0.0017419071 -0.010752805 -327.29025 0 708965 -327.29025 -327.29025 0.00065595362 0.001255287 0.00039482497 0.00031774893 -327.29025 0 Loop time of 0.971018 on 1 procs for 567 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.287567588 -327.290250159 -327.290250159 Force two-norm initial, final = 0.938707 1.94272e-06 Force max component initial, final = 0.747609 1.56388e-06 Final line search alpha, max atom move = 1 1.56388e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68509 | 0.68509 | 0.68509 | 0.0 | 70.55 Neigh | 0.1682 | 0.1682 | 0.1682 | 0.0 | 17.32 Comm | 0.039873 | 0.039873 | 0.039873 | 0.0 | 4.11 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.11 Other | | 0.07658 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 238 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708965 -327.34208 -327.34208 -68.084756 -278.26773 407.35948 -333.34602 -327.34208 0 709000 -327.34297 -327.34297 2.6677237 -7.7459606 -12.751656 28.500787 -327.34297 0 709100 -327.34303 -327.34303 1.1606494 -3.8857168 4.5356924 2.8319725 -327.34303 0 709200 -327.34303 -327.34303 0.40913823 0.5170669 1.0482071 -0.33785931 -327.34303 0 709300 -327.34303 -327.34303 0.26610911 0.060261815 0.3314928 0.40657271 -327.34303 0 709400 -327.34303 -327.34303 0.21461402 0.17000938 0.30566226 0.16817044 -327.34303 0 709500 -327.34303 -327.34303 0.0079183504 0.013357078 0.0048355073 0.0055624655 -327.34303 0 709594 -327.34303 -327.34303 0.0024130881 0.0016581494 0.0033743739 0.0022067411 -327.34303 0 Loop time of 0.923637 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.342076374 -327.343028189 -327.343028189 Force two-norm initial, final = 0.752267 5.43812e-06 Force max component initial, final = 0.507444 4.20189e-06 Final line search alpha, max atom move = 1 4.20189e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75812 | 0.75812 | 0.75812 | 0.0 | 82.08 Neigh | 0.048304 | 0.048304 | 0.048304 | 0.0 | 5.23 Comm | 0.032059 | 0.032059 | 0.032059 | 0.0 | 3.47 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.13 Other | | 0.08376 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709594 -327.35699 -327.35699 -23.444803 -384.71062 401.66189 -87.285684 -327.35699 0 709600 -327.35719 -327.35719 -10.606822 15.29997 -48.503894 1.3834562 -327.35719 0 709700 -327.35721 -327.35721 -0.26817967 0.627171 -1.1492098 -0.28250018 -327.35721 0 709800 -327.35721 -327.35721 0.21820791 0.33858261 0.54352641 -0.22748531 -327.35721 0 709900 -327.35721 -327.35721 -0.27604594 -0.28186028 -0.22521804 -0.32105948 -327.35721 0 710000 -327.35721 -327.35721 0.036069908 0.073137268 -0.010744415 0.045816872 -327.35721 0 710100 -327.35721 -327.35721 -1.2116744e-05 -7.5885802e-05 -8.8819041e-05 0.00012835461 -327.35721 0 710200 -327.35721 -327.35721 -4.2270462e-05 -7.572869e-05 -4.5965113e-05 -5.1175819e-06 -327.35721 0 710300 -327.35721 -327.35721 2.6510839e-07 1.5112411e-07 4.0396512e-07 2.4023595e-07 -327.35721 0 710326 -327.35721 -327.35721 -2.8022223e-08 -2.2816738e-10 -4.1296705e-08 -4.2541797e-08 -327.35721 0 Loop time of 1.0331 on 1 procs for 732 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 = -327.356992199 -327.357213862 -327.357213862 Force two-norm initial, final = 0.702296 8.83311e-11 Force max component initial, final = 0.500312 5.29913e-11 Final line search alpha, max atom move = 1 5.29913e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87922 | 0.87922 | 0.87922 | 0.0 | 85.11 Neigh | 0.021151 | 0.021151 | 0.021151 | 0.0 | 2.05 Comm | 0.034167 | 0.034167 | 0.034167 | 0.0 | 3.31 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.001406 | 0.001406 | 0.001406 | 0.0 | 0.14 Other | | 0.09694 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 30 Dangerous builds = 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 : 710326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710326 -327.33793 -327.33793 14.07834 -485.69817 405.84059 122.0926 -327.33793 0 710400 -327.33824 -327.33824 2.6064743 -0.39417781 7.3299271 0.88367364 -327.33824 0 710500 -327.33825 -327.33825 0.16312893 0.66385377 -1.5348736 1.3604066 -327.33825 0 710600 -327.33825 -327.33825 -0.40280166 -0.19029372 0.20908807 -1.2271993 -327.33825 0 710700 -327.33825 -327.33825 0.38004658 0.91068099 0.034045837 0.19541291 -327.33825 0 710800 -327.33825 -327.33825 0.002424718 0.00780153 0.0036143223 -0.0041416983 -327.33825 0 710880 -327.33825 -327.33825 -0.0015633791 -0.0023845002 6.7993403e-05 -0.0023736305 -327.33825 0 Loop time of 0.790122 on 1 procs for 554 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.337930082 -327.338245896 -327.338245896 Force two-norm initial, final = 0.804476 4.21128e-06 Force max component initial, final = 0.604974 2.97118e-06 Final line search alpha, max atom move = 1 2.97118e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67339 | 0.67339 | 0.67339 | 0.0 | 85.23 Neigh | 0.015713 | 0.015713 | 0.015713 | 0.0 | 1.99 Comm | 0.026036 | 0.026036 | 0.026036 | 0.0 | 3.30 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.14 Other | | 0.07375 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 22 Dangerous builds = 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 : 710880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710880 -327.29398 -327.29398 72.761416 -492.47847 424.54431 286.21841 -327.29398 0 710900 -327.29468 -327.29468 6.6207678 -37.060524 -41.786015 98.708842 -327.29468 0 711000 -327.29474 -327.29474 0.60432353 11.91441 -10.365806 0.26436674 -327.29474 0 711100 -327.29474 -327.29474 -2.6127382 -2.9147387 0.71844741 -5.6419234 -327.29474 0 711200 -327.29474 -327.29474 0.075808687 0.12634235 -0.08467579 0.1857595 -327.29474 0 711300 -327.29474 -327.29474 0.1260771 -0.15921597 0.15161759 0.38582969 -327.29474 0 711400 -327.29474 -327.29474 0.026329401 -0.1325529 0.11869254 0.092848561 -327.29474 0 711500 -327.29474 -327.29474 0.0060514983 0.0047966392 0.010726392 0.0026314633 -327.29474 0 711600 -327.29474 -327.29474 -7.0638774e-06 0.00059033691 -0.00043695373 -0.00017457482 -327.29474 0 711700 -327.29474 -327.29474 -1.6734619e-06 -3.4282201e-06 -4.100744e-06 2.5085785e-06 -327.29474 0 711787 -327.29474 -327.29474 1.6917322e-08 3.9699608e-08 2.0812385e-08 -9.7600282e-09 -327.29474 0 Loop time of 1.33836 on 1 procs for 907 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.29398084 -327.294744295 -327.294744295 Force two-norm initial, final = 0.891244 5.84369e-11 Force max component initial, final = 0.613428 4.94711e-11 Final line search alpha, max atom move = 1 4.94711e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1013 | 1.1013 | 1.1013 | 0.0 | 82.29 Neigh | 0.066749 | 0.066749 | 0.066749 | 0.0 | 4.99 Comm | 0.046353 | 0.046353 | 0.046353 | 0.0 | 3.46 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.03 Modify | 0.0017562 | 0.0017562 | 0.0017562 | 0.0 | 0.13 Other | | 0.1218 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711787 -327.2357 -327.2357 98.262972 -475.16531 391.10282 378.85141 -327.2357 0 711800 -327.23662 -327.23662 -28.994271 0.21688864 -118.27992 31.080214 -327.23662 0 711900 -327.23683 -327.23683 1.0604207 1.7902705 1.2524593 0.13853238 -327.23683 0 712000 -327.23683 -327.23683 -0.20714811 -0.070789071 -0.077151273 -0.47350398 -327.23683 0 712100 -327.23683 -327.23683 0.15492231 0.069675 0.10985013 0.28524179 -327.23683 0 712200 -327.23684 -327.23684 0.0073702901 0.043378655 0.026419365 -0.04768715 -327.23684 0 712300 -327.23684 -327.23684 6.0453723e-06 6.0432831e-06 8.843377e-06 3.2494568e-06 -327.23684 0 712400 -327.23684 -327.23684 -6.5838131e-08 -7.5005804e-08 -7.1154544e-08 -5.1354045e-08 -327.23684 0 712500 -327.23684 -327.23684 -1.7490458e-10 1.0791292e-09 -2.0531732e-10 -1.3985256e-09 -327.23684 0 712599 -327.23684 -327.23684 3.1218148e-09 3.3267688e-09 3.5408765e-09 2.497799e-09 -327.23684 0 Loop time of 1.1833 on 1 procs for 812 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.235698553 -327.236835002 -327.236835002 Force two-norm initial, final = 0.910895 7.94825e-12 Force max component initial, final = 0.591905 4.4101e-12 Final line search alpha, max atom move = 1 4.4101e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98732 | 0.98732 | 0.98732 | 0.0 | 83.44 Neigh | 0.044629 | 0.044629 | 0.044629 | 0.0 | 3.77 Comm | 0.040161 | 0.040161 | 0.040161 | 0.0 | 3.39 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.02 Modify | 0.0016036 | 0.0016036 | 0.0016036 | 0.0 | 0.14 Other | | 0.1093 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 63 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712599 -327.17291 -327.17291 107.68407 -427.63153 342.39042 408.29332 -327.17291 0 712600 -327.17311 -327.17311 -112.07818 -129.32004 -37.115808 -169.7987 -327.17311 0 712700 -327.17414 -327.17414 11.371802 12.133888 -1.3132099 23.294726 -327.17414 0 712800 -327.17415 -327.17415 0.47894093 -0.19337332 1.1727351 0.45746104 -327.17415 0 712900 -327.17415 -327.17415 -0.49569247 -1.0209298 0.20322304 -0.66937061 -327.17415 0 713000 -327.17415 -327.17415 0.039377842 0.084666179 0.0032736307 0.030193715 -327.17415 0 713100 -327.17415 -327.17415 4.685247e-06 -3.9146729e-06 2.699082e-05 -9.0204058e-06 -327.17415 0 713153 -327.17415 -327.17415 -5.0000185e-06 -4.5602256e-06 1.0692562e-06 -1.1509086e-05 -327.17415 0 Loop time of 0.821976 on 1 procs for 554 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.172912986 -327.174145843 -327.174145843 Force two-norm initial, final = 0.86405 6.88562e-08 Force max component initial, final = 0.532745 1.43369e-08 Final line search alpha, max atom move = 1 1.43369e-08 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67031 | 0.67031 | 0.67031 | 0.0 | 81.55 Neigh | 0.046814 | 0.046814 | 0.046814 | 0.0 | 5.70 Comm | 0.028997 | 0.028997 | 0.028997 | 0.0 | 3.53 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.13 Other | | 0.0746 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 66 Dangerous builds = 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 : 713153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713153 -327.11367 -327.11367 103.30177 -356.85628 282.97781 383.78379 -327.11367 0 713200 -327.11468 -327.11468 -16.530718 -65.73219 16.655456 -0.515419 -327.11468 0 713300 -327.11472 -327.11472 -0.5033163 -0.21583903 -1.1822176 -0.11189225 -327.11472 0 713400 -327.11472 -327.11472 0.1443754 0.19880114 -0.22489012 0.45921518 -327.11472 0 713500 -327.11472 -327.11472 0.094757278 0.046850835 0.2216202 0.015800802 -327.11472 0 713600 -327.11472 -327.11472 -9.4059237e-05 0.002683531 -0.0010307126 -0.0019349961 -327.11472 0 713700 -327.11472 -327.11472 0.001723099 0.0012667216 0.0043824087 -0.00047983334 -327.11472 0 713727 -327.11472 -327.11472 0.0048552249 0.0047680419 0.0048928457 0.004904787 -327.11472 0 Loop time of 0.837115 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.113671208 -327.114719414 -327.114719414 Force two-norm initial, final = 0.754895 1.04994e-05 Force max component initial, final = 0.478171 6.11063e-06 Final line search alpha, max atom move = 1 6.11063e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69221 | 0.69221 | 0.69221 | 0.0 | 82.69 Neigh | 0.038204 | 0.038204 | 0.038204 | 0.0 | 4.56 Comm | 0.028849 | 0.028849 | 0.028849 | 0.0 | 3.45 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.13 Other | | 0.07657 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 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 : 713727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713727 -327.06438 -327.06438 87.314881 -254.51371 199.33218 317.12618 -327.06438 0 713800 -327.06506 -327.06506 4.1756441 4.6721853 8.3939778 -0.53923068 -327.06506 0 713900 -327.06507 -327.06507 1.1327684 1.5542602 2.7581465 -0.91410161 -327.06507 0 714000 -327.06508 -327.06508 -1.0824193 1.715755 -2.1954676 -2.7675453 -327.06508 0 714100 -327.06508 -327.06508 -0.17580651 0.023940923 0.20481325 -0.7561737 -327.06508 0 714200 -327.06508 -327.06508 -0.030248383 -0.085345726 -0.085557575 0.080158152 -327.06508 0 714202 -327.06508 -327.06508 -0.054893019 -0.023284966 -0.022544113 -0.11884998 -327.06508 0 Loop time of 0.705459 on 1 procs for 475 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 = -327.064383352 -327.065076025 -327.065076025 Force two-norm initial, final = 0.575605 0.000177109 Force max component initial, final = 0.395162 0.000148087 Final line search alpha, max atom move = 1 0.000148087 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57381 | 0.57381 | 0.57381 | 0.0 | 81.34 Neigh | 0.042232 | 0.042232 | 0.042232 | 0.0 | 5.99 Comm | 0.024743 | 0.024743 | 0.024743 | 0.0 | 3.51 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.13 Other | | 0.06359 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714202 -327.03054 -327.03054 94.516262 -125.1038 142.16017 266.49241 -327.03054 0 714300 -327.03094 -327.03094 6.4621989 8.0228206 -0.57069612 11.934472 -327.03094 0 714400 -327.03094 -327.03094 0.65290209 -0.54827723 0.18244876 2.3245347 -327.03094 0 714500 -327.03094 -327.03094 -0.065429227 0.40226016 -0.40349954 -0.1950483 -327.03094 0 714600 -327.03094 -327.03094 0.19088663 -0.097848482 0.17632666 0.49418172 -327.03094 0 714700 -327.03094 -327.03094 0.007706961 0.026759945 0.0097822211 -0.013421283 -327.03094 0 714800 -327.03094 -327.03094 0.00082258889 -0.0030064501 0.0055078866 -3.3669819e-05 -327.03094 0 714900 -327.03094 -327.03094 0.0011292986 0.00033471248 -0.00037074609 0.0034239295 -327.03094 0 715000 -327.03094 -327.03094 -6.6742733e-09 1.0265927e-07 -1.5937469e-07 3.6692608e-08 -327.03094 0 715100 -327.03094 -327.03094 6.8636317e-09 -9.3238144e-09 9.5091977e-09 2.0405512e-08 -327.03094 0 715166 -327.03094 -327.03094 1.5196829e-10 5.4495364e-10 8.5824417e-10 -9.4729294e-10 -327.03094 0 Loop time of 1.36899 on 1 procs for 964 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 = -327.030543252 -327.030942205 -327.030942205 Force two-norm initial, final = 0.415569 2.45927e-12 Force max component initial, final = 0.332098 1.18048e-12 Final line search alpha, max atom move = 1 1.18048e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1604 | 1.1604 | 1.1604 | 0.0 | 84.77 Neigh | 0.031065 | 0.031065 | 0.031065 | 0.0 | 2.27 Comm | 0.045927 | 0.045927 | 0.045927 | 0.0 | 3.35 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.02 Modify | 0.0019081 | 0.0019081 | 0.0019081 | 0.0 | 0.14 Other | | 0.1294 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 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 : 715166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715166 -327.01394 -327.01394 48.20378 -65.649837 66.240709 144.02047 -327.01394 0 715200 -327.01405 -327.01405 1.5289024 5.5148188 -5.3655297 4.4374182 -327.01405 0 715300 -327.01407 -327.01407 -0.10845357 0.81750517 -0.93991043 -0.20295545 -327.01407 0 715400 -327.01407 -327.01407 0.22972341 0.43036498 -1.9034426 2.1622479 -327.01407 0 715500 -327.01407 -327.01407 0.13674288 0.28369864 0.018117154 0.10841286 -327.01407 0 715600 -327.01407 -327.01407 0.00093355127 0.00094635613 0.0010460387 0.00080825899 -327.01407 0 715700 -327.01407 -327.01407 5.4196077e-07 5.3299178e-06 -4.822424e-07 -3.2217931e-06 -327.01407 0 715732 -327.01407 -327.01407 1.256769e-08 1.219038e-08 2.0721481e-07 -1.8170212e-07 -327.01407 0 Loop time of 0.804329 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.013938747 -327.014069264 -327.014069264 Force two-norm initial, final = 0.218005 5.37688e-10 Force max component initial, final = 0.179493 2.58259e-10 Final line search alpha, max atom move = 1 2.58259e-10 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68008 | 0.68008 | 0.68008 | 0.0 | 84.55 Neigh | 0.019799 | 0.019799 | 0.019799 | 0.0 | 2.46 Comm | 0.027165 | 0.027165 | 0.027165 | 0.0 | 3.38 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.13 Other | | 0.076 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 715732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715732 -327.01729 -327.01729 46.83438 87.826171 21.604949 31.072021 -327.01729 0 715800 -327.0173 -327.0173 0.85466341 2.2049001 -0.53667084 0.89576098 -327.0173 0 715900 -327.0173 -327.0173 0.49483138 1.5922997 -1.1023618 0.9945563 -327.0173 0 716000 -327.0173 -327.0173 0.041637115 0.17586049 -0.10705897 0.05610982 -327.0173 0 716100 -327.0173 -327.0173 0.0050854034 0.016078758 0.0043824526 -0.0052050007 -327.0173 0 716126 -327.0173 -327.0173 0.02104428 0.039403023 0.048079724 -0.024349906 -327.0173 0 Loop time of 0.550387 on 1 procs for 394 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 = -327.017289074 -327.017296199 -327.017296199 Force two-norm initial, final = 0.11956 8.39952e-05 Force max component initial, final = 0.109464 5.99281e-05 Final line search alpha, max atom move = 1 5.99281e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4773 | 0.4773 | 0.4773 | 0.0 | 86.72 Neigh | 0.00143 | 0.00143 | 0.00143 | 0.0 | 0.26 Comm | 0.01788 | 0.01788 | 0.01788 | 0.0 | 3.25 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.14 Other | | 0.0529 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 716126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716126 -327.03866 -327.03866 -1.0921453 159.7715 -69.29641 -93.751523 -327.03866 0 716200 -327.03879 -327.03879 -0.18675537 0.52032291 -0.25742844 -0.82316058 -327.03879 0 716300 -327.03879 -327.03879 0.31990004 0.014595574 0.59733397 0.34777059 -327.03879 0 716400 -327.03879 -327.03879 0.0076417728 0.099742654 0.1070052 -0.18382254 -327.03879 0 716500 -327.03879 -327.03879 0.0054286104 0.019626127 -0.0091037605 0.0057634645 -327.03879 0 716600 -327.03879 -327.03879 -7.5802912e-07 -5.4476801e-07 -8.8670514e-07 -8.4261422e-07 -327.03879 0 716700 -327.03879 -327.03879 8.676004e-09 7.5156276e-09 5.9822662e-09 1.2530118e-08 -327.03879 0 716738 -327.03879 -327.03879 4.8847336e-09 8.7637521e-09 1.2862489e-08 -6.97204e-09 -327.03879 0 Loop time of 0.859884 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 = -327.038660457 -327.038792368 -327.038792368 Force two-norm initial, final = 0.251728 2.71589e-11 Force max component initial, final = 0.199143 1.60329e-11 Final line search alpha, max atom move = 1 1.60329e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73309 | 0.73309 | 0.73309 | 0.0 | 85.25 Neigh | 0.015534 | 0.015534 | 0.015534 | 0.0 | 1.81 Comm | 0.028459 | 0.028459 | 0.028459 | 0.0 | 3.31 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0011992 | 0.0011992 | 0.0011992 | 0.0 | 0.14 Other | | 0.08142 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 716738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716738 -327.0759 -327.0759 -44.660242 208.65578 -103.24536 -239.39115 -327.0759 0 716800 -327.07632 -327.07632 3.2829654 4.9652017 5.2630635 -0.37936886 -327.07632 0 716900 -327.07633 -327.07633 0.08198715 -0.066120978 -0.094513984 0.40659641 -327.07633 0 717000 -327.07633 -327.07633 -0.34003301 -0.48322224 -0.50789912 -0.028977659 -327.07633 0 717100 -327.07633 -327.07633 0.094384286 0.90423894 -0.14905281 -0.47203327 -327.07633 0 717200 -327.07633 -327.07633 0.077051855 0.13122313 0.12129121 -0.021358777 -327.07633 0 717300 -327.07633 -327.07633 0.074947633 0.11618432 0.11011575 -0.0014571709 -327.07633 0 717400 -327.07633 -327.07633 0.1063345 0.1490174 0.14007792 0.029908184 -327.07633 0 717500 -327.07633 -327.07633 0.012429384 0.0056964952 0.024742202 0.0068494562 -327.07633 0 717521 -327.07633 -327.07633 -0.010606813 -0.0028995898 -0.035640157 0.0067193071 -327.07633 0 Loop time of 1.12164 on 1 procs for 783 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 = -327.075904982 -327.076330156 -327.076330156 Force two-norm initial, final = 0.425562 4.64231e-05 Force max component initial, final = 0.298382 4.44228e-05 Final line search alpha, max atom move = 1 4.44228e-05 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94391 | 0.94391 | 0.94391 | 0.0 | 84.15 Neigh | 0.032501 | 0.032501 | 0.032501 | 0.0 | 2.90 Comm | 0.037667 | 0.037667 | 0.037667 | 0.0 | 3.36 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.02 Modify | 0.0015116 | 0.0015116 | 0.0015116 | 0.0 | 0.13 Other | | 0.1058 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 717521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717521 -327.12576 -327.12576 -99.086324 278.96246 -246.22474 -329.9967 -327.12576 0 717600 -327.12656 -327.12656 -6.3692194 -1.140436 -8.7571604 -9.2100617 -327.12656 0 717700 -327.12658 -327.12658 0.71396479 1.7389425 0.79628333 -0.39333147 -327.12658 0 717800 -327.12658 -327.12658 -0.26221004 -0.17658384 -0.9749952 0.36494891 -327.12658 0 717900 -327.12658 -327.12658 -0.003698001 0.026045406 -0.0013387307 -0.035800679 -327.12658 0 718000 -327.12658 -327.12658 0.0016018168 0.0012437823 0.0020096866 0.0015519815 -327.12658 0 718100 -327.12658 -327.12658 -0.00044752714 -0.00040045977 -0.0006217167 -0.00032040494 -327.12658 0 718105 -327.12658 -327.12658 -8.9617092e-07 1.8861995e-06 4.0957569e-05 -4.5532282e-05 -327.12658 0 Loop time of 0.871004 on 1 procs for 584 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.125755277 -327.126577914 -327.126577914 Force two-norm initial, final = 0.63177 1.72059e-07 Force max component initial, final = 0.411294 5.67523e-08 Final line search alpha, max atom move = 1 5.67523e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69971 | 0.69971 | 0.69971 | 0.0 | 80.33 Neigh | 0.060409 | 0.060409 | 0.060409 | 0.0 | 6.94 Comm | 0.03124 | 0.03124 | 0.03124 | 0.0 | 3.59 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.13 Other | | 0.07834 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718105 -327.18266 -327.18266 -126.35278 361.00745 -322.7216 -417.34419 -327.18266 0 718200 -327.18387 -327.18387 -3.395475 -6.9106253 -2.3229307 -0.95286885 -327.18387 0 718300 -327.18388 -327.18388 0.34951388 0.52550284 0.55030558 -0.027266775 -327.18388 0 718400 -327.18388 -327.18388 0.041669838 0.060973355 0.10562202 -0.041585864 -327.18388 0 718500 -327.18388 -327.18388 -0.31776485 -0.74827317 -0.22579882 0.020777432 -327.18388 0 718600 -327.18388 -327.18388 -0.10661078 -0.0141546 -0.1504183 -0.15525945 -327.18388 0 718633 -327.18388 -327.18388 0.0014986199 -0.00029535856 0.012056016 -0.0072647983 -327.18388 0 Loop time of 0.797714 on 1 procs for 528 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 = -327.182661609 -327.183884068 -327.183884068 Force two-norm initial, final = 0.809206 3.01989e-05 Force max component initial, final = 0.520105 1.50254e-05 Final line search alpha, max atom move = 1 1.50254e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6345 | 0.6345 | 0.6345 | 0.0 | 79.54 Neigh | 0.062076 | 0.062076 | 0.062076 | 0.0 | 7.78 Comm | 0.029036 | 0.029036 | 0.029036 | 0.0 | 3.64 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.13 Other | | 0.07091 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718633 -327.2402 -327.2402 -125.88003 419.83387 -377.6526 -419.82135 -327.2402 0 718700 -327.24146 -327.24146 3.6850151 2.9492165 3.8155117 4.290317 -327.24146 0 718800 -327.24149 -327.24149 2.8436024 -6.8569103 5.0605405 10.327177 -327.24149 0 718900 -327.2415 -327.2415 0.13691681 0.19565936 -0.34421251 0.55930358 -327.2415 0 719000 -327.2415 -327.2415 0.0013888317 -0.34393619 0.30140401 0.046698677 -327.2415 0 719100 -327.2415 -327.2415 0.011054833 0.0097977618 0.010510232 0.012856504 -327.2415 0 719151 -327.2415 -327.2415 -0.0050615075 -0.015324939 0.010652613 -0.010512196 -327.2415 0 Loop time of 0.77454 on 1 procs for 518 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.240203988 -327.241495795 -327.241495795 Force two-norm initial, final = 0.888468 2.71596e-05 Force max component initial, final = 0.523139 1.90874e-05 Final line search alpha, max atom move = 1 1.90874e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6208 | 0.6208 | 0.6208 | 0.0 | 80.15 Neigh | 0.055542 | 0.055542 | 0.055542 | 0.0 | 7.17 Comm | 0.027819 | 0.027819 | 0.027819 | 0.0 | 3.59 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.13 Other | | 0.06923 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 79 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 : 719151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719151 -327.28922 -327.28922 -110.56534 418.12025 -384.34061 -365.47567 -327.28922 0 719200 -327.2902 -327.2902 10.08856 -50.776392 38.064286 42.977785 -327.2902 0 719300 -327.29024 -327.29024 -0.06218011 -0.08233052 0.135712 -0.23992181 -327.29024 0 719400 -327.29024 -327.29024 0.030417321 0.30069583 0.097880834 -0.3073247 -327.29024 0 719500 -327.29024 -327.29024 0.19643386 0.24787354 0.075044652 0.26638338 -327.29024 0 719600 -327.29024 -327.29024 0.11606537 0.14876302 0.0031656027 0.1962675 -327.29024 0 719611 -327.29024 -327.29024 -0.017041344 -0.02089033 -0.0044347698 -0.025798934 -327.29024 0 Loop time of 0.689944 on 1 procs for 460 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.289218308 -327.290236505 -327.290236505 Force two-norm initial, final = 0.850617 4.338e-05 Force max component initial, final = 0.520937 3.2145e-05 Final line search alpha, max atom move = 1 3.2145e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55102 | 0.55102 | 0.55102 | 0.0 | 79.86 Neigh | 0.051729 | 0.051729 | 0.051729 | 0.0 | 7.50 Comm | 0.024827 | 0.024827 | 0.024827 | 0.0 | 3.60 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.13 Other | | 0.06136 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719611 -327.32086 -327.32086 -14.562077 488.36049 -372.58151 -159.46521 -327.32086 0 719700 -327.32134 -327.32134 1.7038285 1.9867205 1.2351407 1.8896243 -327.32134 0 719800 -327.32135 -327.32135 -2.476533 -0.22971889 -7.3368953 0.13701513 -327.32135 0 719900 -327.32135 -327.32135 -0.11715849 -1.0404795 0.59839419 0.090609888 -327.32135 0 720000 -327.32135 -327.32135 0.16862736 0.20613498 0.094160448 0.20558664 -327.32135 0 720100 -327.32135 -327.32135 -0.0062367857 -0.041794104 -0.0041078675 0.027191614 -327.32135 0 720200 -327.32135 -327.32135 -0.001630908 -0.0053603471 -0.0016699911 0.0021376142 -327.32135 0 720300 -327.32135 -327.32135 -0.00074068176 -0.00088291855 -0.00033686948 -0.0010022572 -327.32135 0 720400 -327.32135 -327.32135 1.7064107e-08 4.539631e-08 7.9756141e-09 -2.1796024e-09 -327.32135 0 720440 -327.32135 -327.32135 -1.2762939e-09 2.8980003e-09 9.0797198e-09 -1.5806602e-08 -327.32135 0 Loop time of 1.1879 on 1 procs for 829 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 = -327.320862624 -327.32135428 -327.32135428 Force two-norm initial, final = 0.794283 2.65284e-11 Force max component initial, final = 0.608381 1.96924e-11 Final line search alpha, max atom move = 1 1.96924e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99362 | 0.99362 | 0.99362 | 0.0 | 83.65 Neigh | 0.040697 | 0.040697 | 0.040697 | 0.0 | 3.43 Comm | 0.040574 | 0.040574 | 0.040574 | 0.0 | 3.42 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.02 Modify | 0.0016193 | 0.0016193 | 0.0016193 | 0.0 | 0.14 Other | | 0.1111 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 58 Dangerous builds = 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 : 720440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720440 -327.32619 -327.32619 60.42109 521.78294 -364.93938 24.419716 -327.32619 0 720500 -327.32639 -327.32639 0.52723706 0.51747714 -0.052140057 1.1163741 -327.32639 0 720600 -327.32639 -327.32639 0.94409231 1.111056 0.97609227 0.74512865 -327.32639 0 720700 -327.32639 -327.32639 -0.075079471 -0.072529766 0.54932611 -0.70203476 -327.32639 0 720800 -327.32639 -327.32639 -0.015315472 -0.018237442 -0.021063448 -0.0066455268 -327.32639 0 720900 -327.32639 -327.32639 0.0012551284 0.0072301084 -0.0035325034 6.7780236e-05 -327.32639 0 720944 -327.32639 -327.32639 3.5597166e-06 -3.2310576e-05 3.4398668e-05 8.5910581e-06 -327.32639 0 Loop time of 0.69788 on 1 procs for 504 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.326190088 -327.326389792 -327.326389792 Force two-norm initial, final = 0.794 8.23142e-08 Force max component initial, final = 0.649986 4.2866e-08 Final line search alpha, max atom move = 1 4.2866e-08 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60304 | 0.60304 | 0.60304 | 0.0 | 86.41 Neigh | 0.0041587 | 0.0041587 | 0.0041587 | 0.0 | 0.60 Comm | 0.022787 | 0.022787 | 0.022787 | 0.0 | 3.27 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.14 Other | | 0.06676 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 720944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720944 -327.29714 -327.29714 12.641168 325.21207 -469.29441 182.00585 -327.29714 0 721000 -327.29756 -327.29756 -1.1672371 -2.2547564 -1.9749393 0.7279845 -327.29756 0 721100 -327.29757 -327.29757 -0.5290081 -2.2563802 1.7377977 -1.0684418 -327.29757 0 721200 -327.29757 -327.29757 1.3905924 2.7508357 0.77965478 0.64128674 -327.29757 0 721300 -327.29757 -327.29757 -0.79712528 -1.5903778 -1.5309628 0.72996475 -327.29757 0 721400 -327.29757 -327.29757 -0.047572126 0.017812179 -0.052818023 -0.10771053 -327.29757 0 721500 -327.29757 -327.29757 -0.022628388 -0.033673184 -0.0083414546 -0.025870526 -327.29757 0 721600 -327.29757 -327.29757 -0.012989339 -0.047688684 0.014316778 -0.0055961103 -327.29757 0 721690 -327.29757 -327.29757 -0.0064297673 -0.0069312349 -0.00771569 -0.0046423768 -327.29757 0 Loop time of 1.05334 on 1 procs for 746 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.297143229 -327.297566849 -327.297566849 Force two-norm initial, final = 0.750242 1.41855e-05 Force max component initial, final = 0.584635 9.61533e-06 Final line search alpha, max atom move = 1 9.61533e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89283 | 0.89283 | 0.89283 | 0.0 | 84.76 Neigh | 0.02371 | 0.02371 | 0.02371 | 0.0 | 2.25 Comm | 0.035208 | 0.035208 | 0.035208 | 0.0 | 3.34 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0014603 | 0.0014603 | 0.0014603 | 0.0 | 0.14 Other | | 0.09991 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 721690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721690 -327.22892 -327.22892 109.22276 269.17241 -400.91099 459.40685 -327.22892 0 721700 -327.23022 -327.23022 -20.10942 26.969786 6.8996354 -94.197681 -327.23022 0 721800 -327.23053 -327.23053 -24.602957 -37.498733 -23.421274 -12.888865 -327.23053 0 721900 -327.23055 -327.23055 1.6075345 0.086901326 0.95820452 3.7774976 -327.23055 0 722000 -327.23055 -327.23055 -0.056900208 -1.9462747 2.3561625 -0.58058849 -327.23055 0 722100 -327.23055 -327.23055 -0.069983716 -0.51836328 0.15434313 0.15406901 -327.23055 0 722200 -327.23055 -327.23055 0.0078176509 -0.094143896 0.00086308702 0.11673376 -327.23055 0 722294 -327.23055 -327.23055 -0.00051129591 0.0042168934 -0.0064183224 0.00066754125 -327.23055 0 Loop time of 0.910511 on 1 procs for 604 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 = -327.228922355 -327.230551378 -327.230551378 Force two-norm initial, final = 0.848629 1.25233e-05 Force max component initial, final = 0.572324 7.99898e-06 Final line search alpha, max atom move = 1 7.99898e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72798 | 0.72798 | 0.72798 | 0.0 | 79.95 Neigh | 0.066824 | 0.066824 | 0.066824 | 0.0 | 7.34 Comm | 0.03317 | 0.03317 | 0.03317 | 0.0 | 3.64 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 0.13 Other | | 0.0812 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722294 -327.1202 -327.1202 211.6707 172.90718 -321.78463 783.88955 -327.1202 0 722300 -327.12281 -327.12281 57.523891 42.459015 73.006242 57.106416 -327.12281 0 722400 -327.12421 -327.12421 -0.21639352 -0.30472277 -8.0271189 7.6826611 -327.12421 0 722500 -327.12425 -327.12425 -1.5787229 -2.1046943 -3.8897115 1.258237 -327.12425 0 722600 -327.12425 -327.12425 0.96854295 0.15518831 1.2226935 1.527747 -327.12425 0 722700 -327.12425 -327.12425 0.90895328 2.6162448 0.74161816 -0.63100315 -327.12425 0 722800 -327.12425 -327.12425 -0.0044684115 0.30847651 -0.036891206 -0.28499054 -327.12425 0 722900 -327.12425 -327.12425 -0.14595852 -0.24425733 -0.012362134 -0.18125609 -327.12425 0 723000 -327.12425 -327.12425 0.25959882 0.19669686 0.16634231 0.41575729 -327.12425 0 723100 -327.12425 -327.12425 0.00027598309 -0.0030966974 -0.00034360961 0.0042682563 -327.12425 0 723169 -327.12425 -327.12425 -0.0011482246 -0.0010834785 -0.0018804383 -0.00048075701 -327.12425 0 Loop time of 1.26785 on 1 procs for 875 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.12020065 -327.12425002 -327.12425002 Force two-norm initial, final = 1.11318 3.00721e-06 Force max component initial, final = 0.976667 2.34386e-06 Final line search alpha, max atom move = 1 2.34386e-06 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0418 | 1.0418 | 1.0418 | 0.0 | 82.17 Neigh | 0.063677 | 0.063677 | 0.063677 | 0.0 | 5.02 Comm | 0.044337 | 0.044337 | 0.044337 | 0.0 | 3.50 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.0016499 | 0.0016499 | 0.0016499 | 0.0 | 0.13 Other | | 0.1161 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723169 -326.97881 -326.97881 287.0803 94.779146 -268.17555 1034.6373 -326.97881 0 723200 -326.98497 -326.98497 -4.3337323 -27.942085 -4.0868892 19.027778 -326.98497 0 723300 -326.98553 -326.98553 7.4006921 34.107222 -24.811149 12.906003 -326.98553 0 723400 -326.98555 -326.98555 1.1194681 0.79110901 2.4484823 0.1188129 -326.98555 0 723500 -326.98555 -326.98555 0.015982602 -0.13809137 0.018656407 0.16738277 -326.98555 0 723593 -326.98555 -326.98555 0.018722299 0.014725258 0.011205188 0.030236451 -326.98555 0 Loop time of 0.657641 on 1 procs for 424 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 = -326.978809151 -326.985547824 -326.985547824 Force two-norm initial, final = 1.38675 0.000100594 Force max component initial, final = 1.28935 3.7674e-05 Final line search alpha, max atom move = 1 3.7674e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50666 | 0.50666 | 0.50666 | 0.0 | 77.04 Neigh | 0.068467 | 0.068467 | 0.068467 | 0.0 | 10.41 Comm | 0.024919 | 0.024919 | 0.024919 | 0.0 | 3.79 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.13 Other | | 0.05665 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723593 -326.8162 -326.8162 310.77059 0.76595131 -249.15965 1180.7055 -326.8162 0 723600 -326.82218 -326.82218 -132.87032 -40.339258 -295.89959 -62.372102 -326.82218 0 723700 -326.82497 -326.82497 -11.493713 -4.9866574 -22.127199 -7.3672813 -326.82497 0 723800 -326.825 -326.825 -0.16311604 -0.87959126 -1.5740901 1.9643332 -326.825 0 723900 -326.825 -326.825 0.15091551 -0.1833009 1.604871 -0.96882362 -326.825 0 724000 -326.825 -326.825 -0.11740038 0.094829914 -0.19678175 -0.2502493 -326.825 0 724100 -326.825 -326.825 -0.15335208 0.11453005 -0.6113911 0.036804799 -326.825 0 724200 -326.825 -326.825 -0.27414546 -0.19271886 -0.21137352 -0.41834399 -326.825 0 724300 -326.825 -326.825 -0.022640523 0.27466083 -0.21585248 -0.12672991 -326.825 0 724400 -326.825 -326.825 -0.007234768 -0.02685786 -0.01601589 0.021169446 -326.825 0 724471 -326.825 -326.825 8.2988406e-06 -2.8158076e-06 0.00011725887 -8.954654e-05 -326.825 0 Loop time of 1.28488 on 1 procs for 878 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.816204541 -326.825002646 -326.825002646 Force two-norm initial, final = 1.56413 4.27037e-07 Force max component initial, final = 1.47182 1.46232e-07 Final line search alpha, max atom move = 1 1.46232e-07 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0459 | 1.0459 | 1.0459 | 0.0 | 81.40 Neigh | 0.073684 | 0.073684 | 0.073684 | 0.0 | 5.73 Comm | 0.046323 | 0.046323 | 0.046323 | 0.0 | 3.61 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.02 Modify | 0.0021102 | 0.0021102 | 0.0021102 | 0.0 | 0.16 Other | | 0.1166 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724471 -326.64217 -326.64217 318.80326 -139.40235 -199.34872 1295.1608 -326.64217 0 724500 -326.65179 -326.65179 -52.05389 -35.362916 46.169779 -166.96853 -326.65179 0 724600 -326.65234 -326.65234 -1.2069183 -2.1778383 -1.5533581 0.11044153 -326.65234 0 724700 -326.65236 -326.65236 0.74204217 0.4799773 0.90895495 0.83719428 -326.65236 0 724800 -326.65236 -326.65236 0.16863515 -0.059795857 0.28521406 0.28048726 -326.65236 0 724856 -326.65236 -326.65236 0.00016714412 -8.7178007e-06 0.00027575706 0.00023439312 -326.65236 0 Loop time of 0.603838 on 1 procs for 385 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 = -326.642173729 -326.65235989 -326.65235989 Force two-norm initial, final = 1.70741 3.92996e-06 Force max component initial, final = 1.61503 8.97263e-07 Final line search alpha, max atom move = 1 8.97263e-07 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45855 | 0.45855 | 0.45855 | 0.0 | 75.94 Neigh | 0.069893 | 0.069893 | 0.069893 | 0.0 | 11.57 Comm | 0.023021 | 0.023021 | 0.023021 | 0.0 | 3.81 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.13 Other | | 0.05147 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724856 -326.46544 -326.46544 295.96123 -281.74392 -162.46044 1332.0881 -326.46544 0 724900 -326.47545 -326.47545 -40.841336 -8.8295493 -23.564337 -90.130122 -326.47545 0 725000 -326.47584 -326.47584 0.32487852 -0.22268949 -0.33206299 1.529388 -326.47584 0 725100 -326.47587 -326.47587 -0.99202066 -2.3578364 0.90353637 -1.5217619 -326.47587 0 725200 -326.47587 -326.47587 0.10428979 0.072797934 0.15061919 0.089452244 -326.47587 0 725300 -326.47587 -326.47587 -0.00070220392 -0.0010054345 -0.00065257164 -0.00044860564 -326.47587 0 725400 -326.47587 -326.47587 -5.4646875e-07 -9.0030177e-06 4.0219438e-06 3.3416676e-06 -326.47587 0 725500 -326.47587 -326.47587 -1.9333428e-08 -4.1842076e-08 -1.1496347e-07 9.8805263e-08 -326.47587 0 725529 -326.47587 -326.47587 4.5540417e-09 5.7229534e-09 7.1989637e-09 7.4020805e-10 -326.47587 0 Loop time of 0.996647 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.465440396 -326.4758708 -326.4758708 Force two-norm initial, final = 1.7739 1.41701e-11 Force max component initial, final = 1.66166 8.98303e-12 Final line search alpha, max atom move = 1 8.98303e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80308 | 0.80308 | 0.80308 | 0.0 | 80.58 Neigh | 0.066763 | 0.066763 | 0.066763 | 0.0 | 6.70 Comm | 0.035637 | 0.035637 | 0.035637 | 0.0 | 3.58 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.001286 | 0.001286 | 0.001286 | 0.0 | 0.13 Other | | 0.08966 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 95 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725529 -326.29545 -326.29545 254.62236 -358.00932 -141.30487 1263.1813 -326.29545 0 725600 -326.30479 -326.30479 -16.67425 -41.361926 1.3030313 -9.9638552 -326.30479 0 725700 -326.30493 -326.30493 0.30976708 5.9166808 -3.1451475 -1.8422321 -326.30493 0 725800 -326.30493 -326.30493 -0.59284334 -1.0036205 -0.40932211 -0.3655874 -326.30493 0 725900 -326.30493 -326.30493 -0.2109823 -0.6858424 0.24776165 -0.19486614 -326.30493 0 726000 -326.30493 -326.30493 -0.1069906 -0.29126297 -0.035624458 0.0059156344 -326.30493 0 726100 -326.30493 -326.30493 -0.12535323 -0.23326325 -0.19048192 0.047685472 -326.30493 0 726173 -326.30493 -326.30493 -0.02401344 -0.0071887824 -0.045505331 -0.019346208 -326.30493 0 Loop time of 0.962435 on 1 procs for 644 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.295452108 -326.304928478 -326.304928478 Force two-norm initial, final = 1.70901 6.38889e-05 Force max component initial, final = 1.57626 5.67993e-05 Final line search alpha, max atom move = 1 5.67993e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76999 | 0.76999 | 0.76999 | 0.0 | 80.00 Neigh | 0.070562 | 0.070562 | 0.070562 | 0.0 | 7.33 Comm | 0.034705 | 0.034705 | 0.034705 | 0.0 | 3.61 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.0012453 | 0.0012453 | 0.0012453 | 0.0 | 0.13 Other | | 0.08575 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726173 -326.29151 -326.29151 56.787197 37.50257 -17.462316 150.32134 -326.29151 0 726200 -326.29161 -326.29161 26.233427 32.053952 30.631556 16.014774 -326.29161 0 726300 -326.29162 -326.29162 -1.9606187 -1.5901701 -2.210594 -2.0810921 -326.29162 0 726400 -326.29162 -326.29162 0.68996977 -0.0094514563 2.6591974 -0.57983657 -326.29162 0 726500 -326.29162 -326.29162 -0.030680357 -0.25641569 0.37963344 -0.21525882 -326.29162 0 726600 -326.29162 -326.29162 0.43753929 0.45764754 0.13831759 0.71665273 -326.29162 0 726700 -326.29162 -326.29162 0.0047341515 0.0038869164 0.0049560047 0.0053595335 -326.29162 0 726800 -326.29162 -326.29162 0.00014508635 1.5573443e-05 0.00010859917 0.00031108643 -326.29162 0 726900 -326.29162 -326.29162 3.910572e-05 4.3536757e-05 3.4783277e-05 3.8997125e-05 -326.29162 0 726920 -326.29162 -326.29162 -1.0979751e-05 -1.1361923e-05 -1.0661269e-05 -1.091606e-05 -326.29162 0 Loop time of 1.05789 on 1 procs for 747 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.291511699 -326.291618426 -326.291618426 Force two-norm initial, final = 0.198688 2.37819e-08 Force max component initial, final = 0.187638 1.41831e-08 Final line search alpha, max atom move = 1 1.41831e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90011 | 0.90011 | 0.90011 | 0.0 | 85.09 Neigh | 0.021253 | 0.021253 | 0.021253 | 0.0 | 2.01 Comm | 0.035104 | 0.035104 | 0.035104 | 0.0 | 3.32 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.03 Modify | 0.0014453 | 0.0014453 | 0.0014453 | 0.0 | 0.14 Other | | 0.0997 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 726920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726920 -326.1236 -326.1236 220.22423 -403.75335 -128.4785 1192.9045 -326.1236 0 727000 -326.13169 -326.13169 -15.639469 -4.8966 -14.706973 -27.314834 -326.13169 0 727100 -326.13188 -326.13188 -1.3860016 2.9264604 -3.5038054 -3.5806596 -326.13188 0 727200 -326.13188 -326.13188 0.51905484 -0.97290166 3.9565717 -1.4265055 -326.13188 0 727300 -326.13188 -326.13188 -0.16221266 0.65977492 0.71173443 -1.8581473 -326.13188 0 727400 -326.13188 -326.13188 0.0021357345 0.013198946 0.0042129248 -0.011004667 -326.13188 0 727500 -326.13188 -326.13188 0.0022743942 0.0004481562 0.0027026391 0.0036723872 -326.13188 0 727597 -326.13188 -326.13188 4.5568166e-05 -0.00079338334 0.0019313759 -0.0010012881 -326.13188 0 Loop time of 1.00177 on 1 procs for 677 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.123604332 -326.131880168 -326.131880168 Force two-norm initial, final = 1.636 2.91406e-06 Force max component initial, final = 1.48913 2.41156e-06 Final line search alpha, max atom move = 1 2.41156e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81121 | 0.81121 | 0.81121 | 0.0 | 80.98 Neigh | 0.062671 | 0.062671 | 0.062671 | 0.0 | 6.26 Comm | 0.035982 | 0.035982 | 0.035982 | 0.0 | 3.59 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0012991 | 0.0012991 | 0.0012991 | 0.0 | 0.13 Other | | 0.09043 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 89 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727597 -325.98263 -325.98263 190.54918 -359.77445 -105.66066 1037.0826 -325.98263 0 727600 -325.98486 -325.98486 -271.53277 60.764067 -1458.2048 582.84241 -325.98486 0 727700 -325.98931 -325.98931 -6.1025869 8.0638335 -18.582849 -7.7887447 -325.98931 0 727800 -325.98935 -325.98935 -0.62942367 -3.6443951 0.97058517 0.78553896 -325.98935 0 727900 -325.98935 -325.98935 -0.15862771 -1.4874647 1.4012081 -0.38962657 -325.98935 0 728000 -325.98935 -325.98935 0.44921605 0.29480745 0.36289444 0.68994628 -325.98935 0 728100 -325.98935 -325.98935 0.36902732 0.80916793 0.42679156 -0.12887752 -325.98935 0 728200 -325.98935 -325.98935 0.032104195 0.055152725 0.024208766 0.016951094 -325.98935 0 728300 -325.98935 -325.98935 -0.0029472954 -0.0016671509 -0.0083740703 0.0011993349 -325.98935 0 728325 -325.98935 -325.98935 1.799101e-06 0.00023251883 4.4722219e-05 -0.00027184375 -325.98935 0 Loop time of 1.08214 on 1 procs for 728 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 = -325.982632624 -325.98935288 -325.98935288 Force two-norm initial, final = 1.42828 2.0271e-06 Force max component initial, final = 1.295 3.96969e-07 Final line search alpha, max atom move = 1 3.96969e-07 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87356 | 0.87356 | 0.87356 | 0.0 | 80.73 Neigh | 0.071802 | 0.071802 | 0.071802 | 0.0 | 6.64 Comm | 0.038292 | 0.038292 | 0.038292 | 0.0 | 3.54 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.0013845 | 0.0013845 | 0.0013845 | 0.0 | 0.13 Other | | 0.09689 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728325 -325.86221 -325.86221 188.00023 -300.47672 -71.858286 936.3357 -325.86221 0 728400 -325.86718 -325.86718 -0.65797687 -1.6086519 0.56633255 -0.93161126 -325.86718 0 728500 -325.86724 -325.86724 -0.7519624 -0.66697595 -0.84445385 -0.74445741 -325.86724 0 728600 -325.86724 -325.86724 0.50313131 1.0867586 0.41031719 0.012318161 -325.86724 0 728700 -325.86724 -325.86724 1.3323056e-05 0.00026113018 -2.2130755e-05 -0.00019903026 -325.86724 0 728800 -325.86724 -325.86724 -2.5072393e-05 -9.7921307e-06 -7.0311439e-05 4.8863922e-06 -325.86724 0 728884 -325.86724 -325.86724 -6.4692846e-09 -1.0163263e-08 -5.3039642e-10 -8.7141948e-09 -325.86724 0 Loop time of 0.841117 on 1 procs for 559 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 = -325.86221271 -325.867244536 -325.867244536 Force two-norm initial, final = 1.27507 9.90837e-11 Force max component initial, final = 1.16955 2.44078e-11 Final line search alpha, max atom move = 1 2.44078e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67037 | 0.67037 | 0.67037 | 0.0 | 79.70 Neigh | 0.06474 | 0.06474 | 0.06474 | 0.0 | 7.70 Comm | 0.03024 | 0.03024 | 0.03024 | 0.0 | 3.60 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.13 Other | | 0.07452 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728884 -325.76359 -325.76359 148.48648 -261.90298 -58.018227 765.38064 -325.76359 0 728900 -325.76655 -325.76655 36.937693 45.528314 34.030859 31.253908 -325.76655 0 729000 -325.76694 -325.76694 -1.8776933 -4.3810883 0.41103075 -1.6630225 -325.76694 0 729100 -325.76695 -325.76695 -0.064312492 -0.32437511 -0.22393159 0.35536923 -325.76695 0 729200 -325.76695 -325.76695 0.0021395876 -0.082236039 0.10786819 -0.01921339 -325.76695 0 729300 -325.76695 -325.76695 0.048259559 0.032430735 0.065339721 0.047008221 -325.76695 0 729400 -325.76695 -325.76695 -1.786847e-05 -0.000137062 0.00067918254 -0.00059572594 -325.76695 0 729500 -325.76695 -325.76695 -0.0001088105 -0.00015254033 -7.3101817e-05 -0.00010078934 -325.76695 0 729600 -325.76695 -325.76695 4.9259979e-07 3.9482742e-07 5.1861332e-07 5.6435864e-07 -325.76695 0 729684 -325.76695 -325.76695 3.5038835e-09 3.9988909e-09 -4.0584309e-10 6.9186027e-09 -325.76695 0 Loop time of 1.15597 on 1 procs for 800 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 = -325.763587201 -325.766949626 -325.766949626 Force two-norm initial, final = 1.04875 1.36608e-11 Force max component initial, final = 0.956263 8.64341e-12 Final line search alpha, max atom move = 1 8.64341e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96317 | 0.96317 | 0.96317 | 0.0 | 83.32 Neigh | 0.045252 | 0.045252 | 0.045252 | 0.0 | 3.91 Comm | 0.039456 | 0.039456 | 0.039456 | 0.0 | 3.41 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.0015197 | 0.0015197 | 0.0015197 | 0.0 | 0.13 Other | | 0.1063 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 64 Dangerous builds = 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 : 729684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729684 -325.68761 -325.68761 140.41854 -183.76522 -28.702139 633.72298 -325.68761 0 729700 -325.68946 -325.68946 -23.188542 -36.505295 -43.032902 9.9725709 -325.68946 0 729800 -325.68978 -325.68978 3.8552981 6.3917407 8.0087918 -2.8346381 -325.68978 0 729900 -325.68979 -325.68979 0.20828855 0.56280302 -0.39370498 0.45576761 -325.68979 0 730000 -325.68979 -325.68979 0.43656772 1.1853895 0.044343487 0.079970133 -325.68979 0 730100 -325.68979 -325.68979 0.014700408 -0.024339325 -0.020229667 0.088670217 -325.68979 0 730200 -325.68979 -325.68979 0.00025348718 0.0010153675 -0.00086930368 0.00061439768 -325.68979 0 730261 -325.68979 -325.68979 -8.2098893e-06 -8.6876519e-06 -8.5078637e-06 -7.4341524e-06 -325.68979 0 Loop time of 0.861422 on 1 procs for 577 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 = -325.687613254 -325.689787065 -325.689787065 Force two-norm initial, final = 0.852291 2.82632e-08 Force max component initial, final = 0.79194 1.08597e-08 Final line search alpha, max atom move = 1 1.08597e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69454 | 0.69454 | 0.69454 | 0.0 | 80.63 Neigh | 0.057913 | 0.057913 | 0.057913 | 0.0 | 6.72 Comm | 0.030486 | 0.030486 | 0.030486 | 0.0 | 3.54 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.13 Other | | 0.07719 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730261 -325.63487 -325.63487 97.838759 -129.33996 -19.372584 442.22882 -325.63487 0 730300 -325.63586 -325.63586 2.1839134 -42.463349 -15.123129 64.138219 -325.63586 0 730400 -325.63593 -325.63593 3.4132492 4.5656142 2.1967701 3.4773634 -325.63593 0 730500 -325.63594 -325.63594 -0.14255291 0.088675665 -1.1299068 0.61357244 -325.63594 0 730600 -325.63594 -325.63594 -0.079219543 -0.29147685 -0.23031798 0.2841362 -325.63594 0 730700 -325.63594 -325.63594 0.011656439 0.013660068 0.0095383411 0.011770908 -325.63594 0 730717 -325.63594 -325.63594 -0.0059141164 -0.0048940889 -0.001797864 -0.011050396 -325.63594 0 Loop time of 0.697634 on 1 procs for 456 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.634868087 -325.635935942 -325.635935942 Force two-norm initial, final = 0.595156 2.00008e-05 Force max component initial, final = 0.552746 1.38116e-05 Final line search alpha, max atom move = 1 1.38116e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54944 | 0.54944 | 0.54944 | 0.0 | 78.76 Neigh | 0.060557 | 0.060557 | 0.060557 | 0.0 | 8.68 Comm | 0.025496 | 0.025496 | 0.025496 | 0.0 | 3.65 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.13 Other | | 0.0611 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730717 -325.60543 -325.60543 54.603634 -71.595983 -11.637326 247.04421 -325.60543 0 730800 -325.60577 -325.60577 -3.4299757 2.6031644 -6.0109856 -6.882106 -325.60577 0 730900 -325.60577 -325.60577 -0.77310944 1.2898831 -1.689564 -1.9196474 -325.60577 0 731000 -325.60577 -325.60577 0.73109992 0.33565814 0.47003944 1.3876022 -325.60577 0 731100 -325.60577 -325.60577 0.17855628 -0.12693995 0.2068521 0.4557567 -325.60577 0 731200 -325.60577 -325.60577 0.20040669 0.28963051 0.16677565 0.14481392 -325.60577 0 731300 -325.60577 -325.60577 0.081040543 0.093275886 0.062376254 0.087469488 -325.60577 0 731400 -325.60577 -325.60577 0.041302763 0.06856772 0.0046775058 0.050663064 -325.60577 0 731500 -325.60577 -325.60577 -7.2102035e-05 -8.9636735e-05 -4.5576835e-05 -8.1092534e-05 -325.60577 0 731600 -325.60577 -325.60577 4.3153105e-08 5.442979e-09 5.0128772e-08 7.3887563e-08 -325.60577 0 731666 -325.60577 -325.60577 -6.5624205e-09 -5.3465574e-09 3.4013973e-09 -1.7742101e-08 -325.60577 0 Loop time of 1.34374 on 1 procs for 949 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 = -325.605425846 -325.605771535 -325.605771535 Force two-norm initial, final = 0.332613 3.03998e-11 Force max component initial, final = 0.308826 2.21788e-11 Final line search alpha, max atom move = 1 2.21788e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1516 | 1.1516 | 1.1516 | 0.0 | 85.70 Neigh | 0.018474 | 0.018474 | 0.018474 | 0.0 | 1.37 Comm | 0.044108 | 0.044108 | 0.044108 | 0.0 | 3.28 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.02 Modify | 0.0018361 | 0.0018361 | 0.0018361 | 0.0 | 0.14 Other | | 0.1274 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731666 -325.59943 -325.59943 11.377857 -12.56495 -4.787032 51.485552 -325.59943 0 731700 -325.59946 -325.59946 -2.8883755 -3.4973882 1.7876505 -6.9553889 -325.59946 0 731800 -325.59946 -325.59946 0.60903315 1.6104713 0.71568627 -0.49905809 -325.59946 0 731900 -325.59946 -325.59946 0.25232406 -1.0750405 1.0365802 0.79543247 -325.59946 0 732000 -325.59946 -325.59946 -0.32620817 -0.53370186 -0.35241211 -0.092510533 -325.59946 0 732100 -325.59946 -325.59946 0.07346243 0.12717276 0.24052117 -0.14730664 -325.59946 0 732200 -325.59946 -325.59946 -0.0083285897 -0.013937727 0.0044163462 -0.015464389 -325.59946 0 732300 -325.59946 -325.59946 5.5247658e-06 4.4428796e-05 5.0789953e-05 -7.8644451e-05 -325.59946 0 732304 -325.59946 -325.59946 -7.9478599e-06 -1.105758e-05 2.8825592e-05 -4.1611592e-05 -325.59946 0 Loop time of 0.892613 on 1 procs for 638 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 = -325.599431455 -325.599462011 -325.599462011 Force two-norm initial, final = 0.0710222 1.4413e-07 Force max component initial, final = 0.0643663 5.20219e-08 Final line search alpha, max atom move = 1 5.20219e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77025 | 0.77025 | 0.77025 | 0.0 | 86.29 Neigh | 0.0076308 | 0.0076308 | 0.0076308 | 0.0 | 0.85 Comm | 0.02871 | 0.02871 | 0.02871 | 0.0 | 3.22 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 0.14 Other | | 0.0846 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732304 -325.61691 -325.61691 -31.34224 45.973033 1.8096756 -141.80943 -325.61691 0 732400 -325.61703 -325.61703 -0.39658122 -0.0070385962 0.44150481 -1.6242099 -325.61703 0 732500 -325.61703 -325.61703 -1.013052 -0.55286031 -0.9666424 -1.5196532 -325.61703 0 732600 -325.61703 -325.61703 -0.29797459 -0.1823573 -0.2647569 -0.44680956 -325.61703 0 732700 -325.61703 -325.61703 -0.12486156 -0.37640359 -0.12133319 0.12315209 -325.61703 0 732800 -325.61703 -325.61703 -0.098380019 -0.033817267 -0.10273715 -0.15858564 -325.61703 0 732900 -325.61703 -325.61703 0.0054236608 0.01354418 -0.0051274408 0.0078542431 -325.61703 0 733000 -325.61703 -325.61703 -0.00051591882 -0.0002297866 -0.0010104458 -0.00030752408 -325.61703 0 733100 -325.61703 -325.61703 -1.1817486e-10 -7.6265894e-09 1.4923717e-09 5.7796931e-09 -325.61703 0 733153 -325.61703 -325.61703 -7.4073247e-09 -1.5522477e-08 -5.1845668e-09 -1.5149305e-09 -325.61703 0 Loop time of 1.20087 on 1 procs for 849 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.616905827 -325.617032651 -325.617032651 Force two-norm initial, final = 0.193013 2.54101e-11 Force max component initial, final = 0.177291 1.94049e-11 Final line search alpha, max atom move = 1 1.94049e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0219 | 1.0219 | 1.0219 | 0.0 | 85.10 Neigh | 0.023967 | 0.023967 | 0.023967 | 0.0 | 2.00 Comm | 0.03976 | 0.03976 | 0.03976 | 0.0 | 3.31 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.0016239 | 0.0016239 | 0.0016239 | 0.0 | 0.14 Other | | 0.1133 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 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 : 733153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733153 -325.65775 -325.65775 -73.08439 102.38248 8.764949 -330.4006 -325.65775 0 733200 -325.65836 -325.65836 -1.7362749 -3.7580782 -4.7902862 3.3395397 -325.65836 0 733300 -325.65838 -325.65838 0.77097801 4.081621 -0.020794945 -1.7478921 -325.65838 0 733400 -325.65838 -325.65838 -0.01266911 -0.01283922 -0.013121742 -0.012046367 -325.65838 0 733423 -325.65838 -325.65838 -0.00089086433 -0.00059566097 -0.0012390068 -0.00083792521 -325.65838 0 Loop time of 0.406396 on 1 procs for 270 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 = -325.657754166 -325.658378646 -325.658378646 Force two-norm initial, final = 0.446512 3.45075e-06 Force max component initial, final = 0.413049 1.54881e-06 Final line search alpha, max atom move = 1 1.54881e-06 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32625 | 0.32625 | 0.32625 | 0.0 | 80.28 Neigh | 0.028265 | 0.028265 | 0.028265 | 0.0 | 6.96 Comm | 0.014658 | 0.014658 | 0.014658 | 0.0 | 3.61 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.13 Other | | 0.03661 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733423 -325.72181 -325.72181 -79.729575 198.1214 21.569113 -458.87924 -325.72181 0 733500 -325.72318 -325.72318 1.3856669 -1.2417434 1.1263399 4.2724041 -325.72318 0 733600 -325.72323 -325.72323 -1.3820806 4.9045263 -0.18394868 -8.8668195 -325.72323 0 733700 -325.72323 -325.72323 0.89123756 0.76418801 1.0487534 0.86077124 -325.72323 0 733800 -325.72323 -325.72323 0.00081329374 -0.0025240722 0.0076153809 -0.0026514275 -325.72323 0 733823 -325.72323 -325.72323 -0.0021499155 0.046343187 -0.029057997 -0.023734937 -325.72323 0 Loop time of 0.636726 on 1 procs for 400 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 = -325.721806982 -325.723227616 -325.723227616 Force two-norm initial, final = 0.646992 7.64544e-05 Force max component initial, final = 0.573604 5.79156e-05 Final line search alpha, max atom move = 1 5.79156e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48358 | 0.48358 | 0.48358 | 0.0 | 75.95 Neigh | 0.074171 | 0.074171 | 0.074171 | 0.0 | 11.65 Comm | 0.024281 | 0.024281 | 0.024281 | 0.0 | 3.81 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.12 Other | | 0.05381 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 103 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733823 -325.80988 -325.80988 -87.437541 287.05422 34.439098 -583.80594 -325.80988 0 733900 -325.81214 -325.81214 -3.9353598 -5.8361743 -5.3183573 -0.65154773 -325.81214 0 734000 -325.81219 -325.81219 2.4763256 4.6760315 3.1996978 -0.44675268 -325.81219 0 734100 -325.81219 -325.81219 0.91284481 2.2093905 -0.11165022 0.64079418 -325.81219 0 734200 -325.81219 -325.81219 0.0043471799 0.024916431 0.061798042 -0.073672933 -325.81219 0 734300 -325.81219 -325.81219 0.0010193578 0.0014015022 0.00077317834 0.00088339288 -325.81219 0 734301 -325.81219 -325.81219 -0.00090117535 -0.002470085 -0.0063255951 0.006092154 -325.81219 0 Loop time of 0.723107 on 1 procs for 478 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.809879909 -325.812190217 -325.812190217 Force two-norm initial, final = 0.843316 1.15806e-05 Force max component initial, final = 0.729642 7.90503e-06 Final line search alpha, max atom move = 1 7.90503e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57556 | 0.57556 | 0.57556 | 0.0 | 79.59 Neigh | 0.056442 | 0.056442 | 0.056442 | 0.0 | 7.81 Comm | 0.026229 | 0.026229 | 0.026229 | 0.0 | 3.63 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.13 Other | | 0.06381 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734301 -325.92067 -325.92067 -126.09101 321.47661 45.678939 -745.42856 -325.92067 0 734400 -325.9244 -325.9244 -0.82123825 -0.14680418 -3.2718034 0.95489285 -325.9244 0 734500 -325.92442 -325.92442 0.048145914 -0.9240689 -0.20007425 1.2685809 -325.92442 0 734600 -325.92442 -325.92442 -0.55346881 -0.62530462 -0.76668125 -0.26842057 -325.92442 0 734700 -325.92442 -325.92442 -0.016905508 0.0064352521 -0.03429236 -0.022859414 -325.92442 0 734701 -325.92442 -325.92442 0.012930927 -0.0057965761 0.06012357 -0.015534213 -325.92442 0 Loop time of 0.616046 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 = -325.920668975 -325.9244233 -325.9244233 Force two-norm initial, final = 1.05234 9.38332e-05 Force max component initial, final = 0.931496 7.5121e-05 Final line search alpha, max atom move = 1 7.5121e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48234 | 0.48234 | 0.48234 | 0.0 | 78.30 Neigh | 0.056469 | 0.056469 | 0.056469 | 0.0 | 9.17 Comm | 0.022731 | 0.022731 | 0.022731 | 0.0 | 3.69 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.12 Other | | 0.05361 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734701 -326.05225 -326.05225 -226.8437 257.88033 51.739174 -990.15061 -326.05225 0 734800 -326.05807 -326.05807 -6.3829863 -23.936592 19.85846 -15.070827 -326.05807 0 734900 -326.0581 -326.0581 0.44733441 0.93405243 0.5375804 -0.12962959 -326.0581 0 735000 -326.0581 -326.0581 -0.018078305 -0.067880834 -0.019967124 0.033613044 -326.0581 0 735100 -326.0581 -326.0581 -0.0045556408 -0.000465551 -0.0087014152 -0.0044999561 -326.0581 0 735160 -326.0581 -326.0581 -3.6575907e-07 6.8211339e-06 -1.0576928e-05 2.6585173e-06 -326.0581 0 Loop time of 0.696891 on 1 procs for 459 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.052247638 -326.058097266 -326.058097266 Force two-norm initial, final = 1.3219 4.15534e-08 Force max component initial, final = 1.23705 1.32109e-08 Final line search alpha, max atom move = 1 1.32109e-08 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5528 | 0.5528 | 0.5528 | 0.0 | 79.32 Neigh | 0.056601 | 0.056601 | 0.056601 | 0.0 | 8.12 Comm | 0.025328 | 0.025328 | 0.025328 | 0.0 | 3.63 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.12 Other | | 0.06119 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735160 -326.20223 -326.20223 -236.10671 307.28118 80.251994 -1095.8533 -326.20223 0 735200 -326.20901 -326.20901 37.415882 97.48887 -26.262619 41.021396 -326.20901 0 735300 -326.2096 -326.2096 -0.44342114 -1.700015 -5.9932093 6.3629609 -326.2096 0 735400 -326.2096 -326.2096 -0.19276472 -0.00082334965 -1.5720038 0.99453302 -326.2096 0 735500 -326.2096 -326.2096 -0.59253031 0.73607813 -1.8571032 -0.65656584 -326.2096 0 735600 -326.2096 -326.2096 0.02841415 -0.076314753 0.081137962 0.08041924 -326.2096 0 735700 -326.2096 -326.2096 0.0010784848 -0.013847068 0.013182405 0.0039001173 -326.2096 0 735770 -326.2096 -326.2096 0.0019962011 0.0029140953 0.0047439167 -0.0016694087 -326.2096 0 Loop time of 0.921283 on 1 procs for 610 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 = -326.202227453 -326.209600816 -326.209600816 Force two-norm initial, final = 1.47222 7.27021e-06 Force max component initial, final = 1.36867 5.92333e-06 Final line search alpha, max atom move = 1 5.92333e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73357 | 0.73357 | 0.73357 | 0.0 | 79.62 Neigh | 0.071672 | 0.071672 | 0.071672 | 0.0 | 7.78 Comm | 0.033348 | 0.033348 | 0.033348 | 0.0 | 3.62 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.0011587 | 0.0011587 | 0.0011587 | 0.0 | 0.13 Other | | 0.08137 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735770 -326.36748 -326.36748 -240.59102 337.1308 111.63404 -1170.5379 -326.36748 0 735800 -326.37549 -326.37549 -23.381596 103.60537 -61.367753 -112.38241 -326.37549 0 735900 -326.37615 -326.37615 -7.2751874 -32.89045 15.325273 -4.2603849 -326.37615 0 736000 -326.37616 -326.37616 0.6216235 -0.096703773 -2.0040526 3.9656268 -326.37616 0 736100 -326.37616 -326.37616 -1.1311921 0.41315328 -2.1742147 -1.6325149 -326.37616 0 736200 -326.37616 -326.37616 -0.00056067663 -0.00039755633 0.0039615973 -0.0052460709 -326.37616 0 736300 -326.37616 -326.37616 6.1127934e-05 -0.00021395722 7.0438749e-05 0.00032690227 -326.37616 0 736400 -326.37616 -326.37616 -2.8769505e-05 1.772409e-05 -2.8455392e-05 -7.5577214e-05 -326.37616 0 736500 -326.37616 -326.37616 3.3513687e-08 -3.2904913e-08 3.5635366e-08 9.7810608e-08 -326.37616 0 736600 -326.37616 -326.37616 6.4698926e-08 1.6458014e-08 -8.943037e-08 2.6706914e-07 -326.37616 0 736650 -326.37616 -326.37616 -7.7653676e-09 1.3833806e-08 -1.6179305e-10 -3.6968116e-08 -326.37616 0 Loop time of 1.29291 on 1 procs for 880 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 = -326.367479696 -326.376162674 -326.376162674 Force two-norm initial, final = 1.57881 4.98669e-11 Force max component initial, final = 1.46146 4.61641e-11 Final line search alpha, max atom move = 1 4.61641e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0587 | 1.0587 | 1.0587 | 0.0 | 81.88 Neigh | 0.066053 | 0.066053 | 0.066053 | 0.0 | 5.11 Comm | 0.044586 | 0.044586 | 0.044586 | 0.0 | 3.45 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.02 Modify | 0.001678 | 0.001678 | 0.001678 | 0.0 | 0.13 Other | | 0.1217 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736650 -326.54266 -326.54266 -269.30345 277.38056 132.40706 -1217.698 -326.54266 0 736700 -326.55174 -326.55174 -59.235077 -104.77357 -40.702505 -32.229157 -326.55174 0 736800 -326.55234 -326.55234 2.9721357 -2.8517834 5.1406985 6.627492 -326.55234 0 736900 -326.55235 -326.55235 0.86946692 2.8799182 -2.0472579 1.7757404 -326.55235 0 737000 -326.55235 -326.55235 0.28580387 -0.47992147 0.82422199 0.51311109 -326.55235 0 737100 -326.55235 -326.55235 0.0046341479 0.0057543718 0.0030856567 0.0050624151 -326.55235 0 737200 -326.55235 -326.55235 9.096738e-05 0.00013735504 0.00018390708 -4.8359974e-05 -326.55235 0 737227 -326.55235 -326.55235 0.00016545105 0.00044776159 0.00023040009 -0.00018180852 -326.55235 0 Loop time of 0.875216 on 1 procs for 577 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.542658722 -326.552348224 -326.552348224 Force two-norm initial, final = 1.62333 7.43761e-07 Force max component initial, final = 1.51982 5.58528e-07 Final line search alpha, max atom move = 1 5.58528e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69224 | 0.69224 | 0.69224 | 0.0 | 79.09 Neigh | 0.073083 | 0.073083 | 0.073083 | 0.0 | 8.35 Comm | 0.031873 | 0.031873 | 0.031873 | 0.0 | 3.64 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.13 Other | | 0.07676 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737227 -326.72054 -326.72054 -319.33685 149.35723 159.18457 -1266.5524 -326.72054 0 737300 -326.7307 -326.7307 -90.663775 -127.58535 -95.798804 -48.607174 -326.7307 0 737400 -326.73129 -326.73129 5.6507872 -36.934077 -5.5217642 59.408203 -326.73129 0 737500 -326.73138 -326.73138 4.6571016 2.6886307 5.0753933 6.2072808 -326.73138 0 737600 -326.73139 -326.73139 -0.43891786 -0.55158161 0.3533251 -1.1184971 -326.73139 0 737700 -326.73139 -326.73139 -0.40561943 -0.38686876 0.75687978 -1.5868693 -326.73139 0 737800 -326.73139 -326.73139 -0.2161821 0.81344127 0.750363 -2.2123506 -326.73139 0 737900 -326.73139 -326.73139 -0.21669112 1.4740391 -1.0800869 -1.0440256 -326.73139 0 738000 -326.73139 -326.73139 0.011033906 8.7807101e-05 -0.12602978 0.15904369 -326.73139 0 738100 -326.73139 -326.73139 -0.045024676 -0.031243754 -0.0320035 -0.071826774 -326.73139 0 738200 -326.73139 -326.73139 -0.0029794659 0.016743437 0.012870704 -0.038552539 -326.73139 0 738300 -326.73139 -326.73139 2.6633333e-05 4.1083023e-05 -6.4284491e-05 0.00010310147 -326.73139 0 738334 -326.73139 -326.73139 2.1216238e-05 -0.00011023406 -4.4008899e-05 0.00021789167 -326.73139 0 Loop time of 1.79036 on 1 procs for 1107 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 = -326.720541626 -326.731387703 -326.731387703 Force two-norm initial, final = 1.66066 7.83177e-07 Force max component initial, final = 1.58023 2.719e-07 Final line search alpha, max atom move = 1 2.719e-07 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3391 | 1.3391 | 1.3391 | 0.0 | 74.80 Neigh | 0.2303 | 0.2303 | 0.2303 | 0.0 | 12.86 Comm | 0.069475 | 0.069475 | 0.069475 | 0.0 | 3.88 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.02 Modify | 0.0021462 | 0.0021462 | 0.0021462 | 0.0 | 0.12 Other | | 0.1489 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 328 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738334 -326.89626 -326.89626 -328.08256 33.16927 203.97248 -1221.3894 -326.89626 0 738400 -326.90638 -326.90638 -16.639967 -52.537894 8.1968011 -5.5788098 -326.90638 0 738500 -326.90663 -326.90663 11.563118 26.562152 17.241541 -9.114339 -326.90663 0 738600 -326.90663 -326.90663 -1.6818875 -1.5167665 -2.7798767 -0.74901928 -326.90663 0 738700 -326.90663 -326.90663 0.4270655 1.430749 -2.1824753 2.0329228 -326.90663 0 738800 -326.90663 -326.90663 -0.39555491 -0.52568379 0.065425066 -0.72640599 -326.90663 0 738900 -326.90663 -326.90663 -0.03504173 -0.049542214 -0.038526873 -0.017056103 -326.90663 0 739000 -326.90663 -326.90663 -0.0401477 -0.036912224 -0.048782079 -0.034748796 -326.90663 0 739100 -326.90663 -326.90663 -0.013144999 0.00081661926 -0.012106977 -0.028144638 -326.90663 0 739200 -326.90663 -326.90663 8.4942374e-06 -4.5926065e-05 -0.00037729303 0.00044870181 -326.90663 0 739300 -326.90663 -326.90663 8.6494605e-07 1.5586372e-06 1.0155895e-06 2.0611451e-08 -326.90663 0 739391 -326.90663 -326.90663 -2.6970323e-08 -3.4207107e-08 -2.1508037e-08 -2.5195826e-08 -326.90663 0 Loop time of 1.54847 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.896259619 -326.906634939 -326.906634939 Force two-norm initial, final = 1.60086 6.05519e-11 Force max component initial, final = 1.52322 4.26386e-11 Final line search alpha, max atom move = 1 4.26386e-11 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2686 | 1.2686 | 1.2686 | 0.0 | 81.92 Neigh | 0.083744 | 0.083744 | 0.083744 | 0.0 | 5.41 Comm | 0.053818 | 0.053818 | 0.053818 | 0.0 | 3.48 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.02 Modify | 0.0019915 | 0.0019915 | 0.0019915 | 0.0 | 0.13 Other | | 0.1401 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739391 -327.06085 -327.06085 -292.19419 -68.892233 258.3868 -1066.0771 -327.06085 0 739400 -327.06667 -327.06667 -658.1175 -686.09156 -978.38542 -309.87551 -327.06667 0 739500 -327.06875 -327.06875 -17.371269 -26.943967 -12.833891 -12.335948 -327.06875 0 739600 -327.06878 -327.06878 4.1427102 0.25944514 6.1144494 6.054236 -327.06878 0 739700 -327.06879 -327.06879 -0.22115311 0.9716563 -0.73174709 -0.90336855 -327.06879 0 739800 -327.06879 -327.06879 0.013501002 0.038738039 -0.0073177891 0.0090827567 -327.06879 0 739900 -327.06879 -327.06879 0.020569095 0.037833137 -0.0047534737 0.028627623 -327.06879 0 739976 -327.06879 -327.06879 0.0024264304 0.0017135948 0.0040989505 0.001466746 -327.06879 0 Loop time of 0.912546 on 1 procs for 585 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.060848723 -327.068789399 -327.068789399 Force two-norm initial, final = 1.42219 6.05658e-06 Force max component initial, final = 1.32895 5.1073e-06 Final line search alpha, max atom move = 1 5.1073e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70423 | 0.70423 | 0.70423 | 0.0 | 77.17 Neigh | 0.095176 | 0.095176 | 0.095176 | 0.0 | 10.43 Comm | 0.033993 | 0.033993 | 0.033993 | 0.0 | 3.73 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.12 Other | | 0.07788 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739976 -327.19828 -327.19828 -214.92846 -97.410744 319.73026 -867.10489 -327.19828 0 740000 -327.20308 -327.20308 96.788365 -28.083044 217.27747 101.17067 -327.20308 0 740100 -327.20366 -327.20366 2.69847 4.8549501 -2.3428717 5.5833316 -327.20366 0 740200 -327.20367 -327.20367 -3.2555401 -3.7302462 -4.9466715 -1.0897026 -327.20367 0 740300 -327.20368 -327.20368 2.7609384 1.6401675 5.1612171 1.4814306 -327.20368 0 740400 -327.20368 -327.20368 -0.047016615 -0.048025308 -0.067979765 -0.025044774 -327.20368 0 740500 -327.20368 -327.20368 -0.0050896255 -0.0028429553 -0.0060109004 -0.0064150209 -327.20368 0 740600 -327.20368 -327.20368 -1.4179764e-05 -2.1769825e-05 -1.2144297e-05 -8.6251681e-06 -327.20368 0 740646 -327.20368 -327.20368 -5.400348e-06 -9.3387222e-06 -2.2348246e-06 -4.6274972e-06 -327.20368 0 Loop time of 1.01236 on 1 procs for 670 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.198284544 -327.203679013 -327.203679013 Force two-norm initial, final = 1.19991 1.34571e-08 Force max component initial, final = 1.08055 1.16348e-08 Final line search alpha, max atom move = 1 1.16348e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8102 | 0.8102 | 0.8102 | 0.0 | 80.03 Neigh | 0.074404 | 0.074404 | 0.074404 | 0.0 | 7.35 Comm | 0.036342 | 0.036342 | 0.036342 | 0.0 | 3.59 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.03 Modify | 0.0013034 | 0.0013034 | 0.0013034 | 0.0 | 0.13 Other | | 0.08982 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 106 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740646 -327.29918 -327.29918 -157.13487 -214.70802 374.60836 -631.30494 -327.29918 0 740700 -327.30201 -327.30201 -11.775196 -19.624497 -0.26201858 -15.439073 -327.30201 0 740800 -327.30214 -327.30214 -3.5263816 -1.0510321 -8.6426924 -0.8854202 -327.30214 0 740900 -327.30215 -327.30215 0.31328984 0.53856655 3.5008203 -3.0995173 -327.30215 0 741000 -327.30215 -327.30215 0.42124861 0.6536667 0.39834873 0.2117304 -327.30215 0 741100 -327.30215 -327.30215 -0.11618766 -0.20000603 -0.046608294 -0.10194865 -327.30215 0 741200 -327.30215 -327.30215 -0.00032374498 -0.0033551769 0.00011361881 0.0022703231 -327.30215 0 741255 -327.30215 -327.30215 8.7355115e-05 7.3704526e-05 1.3863069e-05 0.00017449775 -327.30215 0 Loop time of 0.944931 on 1 procs for 609 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 = -327.299177043 -327.302148368 -327.302148368 Force two-norm initial, final = 0.980687 3.24167e-07 Force max component initial, final = 0.786525 2.17434e-07 Final line search alpha, max atom move = 1 2.17434e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74438 | 0.74438 | 0.74438 | 0.0 | 78.78 Neigh | 0.082314 | 0.082314 | 0.082314 | 0.0 | 8.71 Comm | 0.03417 | 0.03417 | 0.03417 | 0.0 | 3.62 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.0011764 | 0.0011764 | 0.0011764 | 0.0 | 0.12 Other | | 0.08269 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741255 -327.35896 -327.35896 -76.0156 -282.49914 420.29732 -365.84498 -327.35896 0 741300 -327.36005 -327.36005 -27.727762 -0.76994262 -31.11444 -51.298905 -327.36005 0 741400 -327.36008 -327.36008 0.56007565 0.028359455 6.3392928 -4.6874253 -327.36008 0 741500 -327.36009 -327.36009 -0.30524347 0.17517936 -1.0519586 -0.038951172 -327.36009 0 741600 -327.36009 -327.36009 -0.030651546 -0.002840261 -0.0025177972 -0.086596579 -327.36009 0 741700 -327.36009 -327.36009 0.0027398592 -8.4438522e-05 0.0030055282 0.0052984879 -327.36009 0 741775 -327.36009 -327.36009 1.4857382e-05 -4.1836454e-05 5.0295773e-05 3.6112826e-05 -327.36009 0 Loop time of 0.778284 on 1 procs for 520 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.358960713 -327.360086543 -327.360086543 Force two-norm initial, final = 0.790284 1.25294e-07 Force max component initial, final = 0.52355 6.26277e-08 Final line search alpha, max atom move = 1 6.26277e-08 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62629 | 0.62629 | 0.62629 | 0.0 | 80.47 Neigh | 0.053716 | 0.053716 | 0.053716 | 0.0 | 6.90 Comm | 0.027665 | 0.027665 | 0.027665 | 0.0 | 3.55 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.14 Other | | 0.06938 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741775 -327.37878 -327.37878 -13.878891 -378.00344 449.47786 -113.1111 -327.37878 0 741800 -327.37904 -327.37904 19.962108 43.749307 7.0737354 9.0632823 -327.37904 0 741900 -327.37906 -327.37906 0.99100271 -0.65166023 3.3016326 0.32303573 -327.37906 0 742000 -327.37906 -327.37906 -0.13852392 1.5355467 -1.2646345 -0.68648401 -327.37906 0 742100 -327.37906 -327.37906 -0.19748658 -0.14540025 -0.81758956 0.37053008 -327.37906 0 742200 -327.37906 -327.37906 0.11379906 0.026343155 0.19538555 0.11966848 -327.37906 0 742300 -327.37906 -327.37906 0.022138931 0.012883038 0.035649235 0.017884519 -327.37906 0 742314 -327.37906 -327.37906 0.0010416361 -0.0075449596 0.010702392 -3.2523908e-05 -327.37906 0 Loop time of 0.785956 on 1 procs for 539 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.378780072 -327.379061902 -327.379061902 Force two-norm initial, final = 0.746486 1.91951e-05 Force max component initial, final = 0.559856 1.33259e-05 Final line search alpha, max atom move = 1 1.33259e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64796 | 0.64796 | 0.64796 | 0.0 | 82.44 Neigh | 0.03794 | 0.03794 | 0.03794 | 0.0 | 4.83 Comm | 0.027238 | 0.027238 | 0.027238 | 0.0 | 3.47 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.03 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.13 Other | | 0.07156 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 54 Dangerous builds = 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 : 742314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742314 -327.36355 -327.36355 8.5611528 -490.40638 422.85597 93.233872 -327.36355 0 742400 -327.36382 -327.36382 1.420975 4.2149612 2.4771634 -2.4291997 -327.36382 0 742500 -327.36382 -327.36382 1.4665814 3.071736 0.52751528 0.80049309 -327.36382 0 742600 -327.36382 -327.36382 -0.1286137 -0.18330397 -0.032304801 -0.17023234 -327.36382 0 742700 -327.36382 -327.36382 0.0098120815 0.0087723807 0.010087907 0.010575957 -327.36382 0 742800 -327.36382 -327.36382 7.3373736e-05 0.00087512252 -0.00069989827 4.4896951e-05 -327.36382 0 742900 -327.36382 -327.36382 -3.4546815e-08 1.1818376e-06 2.4665306e-08 -1.3101433e-06 -327.36382 0 743000 -327.36382 -327.36382 1.692354e-09 1.1265994e-08 -4.3987579e-09 -1.7901743e-09 -327.36382 0 743053 -327.36382 -327.36382 1.0213953e-09 2.6657795e-09 1.3280731e-10 2.6559901e-10 -327.36382 0 Loop time of 1.03409 on 1 procs for 739 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.363549042 -327.363822228 -327.363822228 Force two-norm initial, final = 0.81579 4.62697e-12 Force max component initial, final = 0.610827 3.3216e-12 Final line search alpha, max atom move = 1 3.3216e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88997 | 0.88997 | 0.88997 | 0.0 | 86.06 Neigh | 0.011337 | 0.011337 | 0.011337 | 0.0 | 1.10 Comm | 0.033566 | 0.033566 | 0.033566 | 0.0 | 3.25 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0014143 | 0.0014143 | 0.0014143 | 0.0 | 0.14 Other | | 0.09761 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 16 Dangerous builds = 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 : 743053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743053 -327.32313 -327.32313 50.254739 -509.31519 405.46319 254.61621 -327.32313 0 743100 -327.32375 -327.32375 1.9538527 4.258446 -2.852606 4.4557182 -327.32375 0 743200 -327.32378 -327.32378 -0.13952113 -0.39058805 1.0658283 -1.0938037 -327.32378 0 743300 -327.32378 -327.32378 -0.07272775 -1.0269912 0.83479268 -0.025984734 -327.32378 0 743400 -327.32378 -327.32378 -0.022211507 -0.20327055 0.71248892 -0.57585288 -327.32378 0 743500 -327.32378 -327.32378 -0.025983957 -0.091859907 0.048105856 -0.034197821 -327.32378 0 743600 -327.32378 -327.32378 -0.0065393512 -0.0023455124 -0.0034368076 -0.013835734 -327.32378 0 743667 -327.32378 -327.32378 0.011656138 0.017648182 0.016318365 0.0010018664 -327.32378 0 Loop time of 0.913555 on 1 procs for 614 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.323126676 -327.323779321 -327.323779321 Force two-norm initial, final = 0.875863 3.03074e-05 Force max component initial, final = 0.634384 2.19911e-05 Final line search alpha, max atom move = 1 2.19911e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74269 | 0.74269 | 0.74269 | 0.0 | 81.30 Neigh | 0.055283 | 0.055283 | 0.055283 | 0.0 | 6.05 Comm | 0.032122 | 0.032122 | 0.032122 | 0.0 | 3.52 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.13 Other | | 0.0821 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743667 -327.26767 -327.26767 93.602543 -481.04674 404.56734 357.28703 -327.26767 0 743700 -327.26865 -327.26865 5.5946092 3.0583317 -6.2487599 19.974256 -327.26865 0 743800 -327.26871 -327.26871 -0.81009174 -8.5301422 3.0215635 3.0783035 -327.26871 0 743900 -327.26872 -327.26872 -0.51292487 -1.1368366 -0.26866349 -0.13327455 -327.26872 0 744000 -327.26872 -327.26872 0.0068170318 0.023649509 -0.0056044985 0.0024060847 -327.26872 0 744100 -327.26872 -327.26872 -0.031012335 -0.057429478 -0.0078003903 -0.027807138 -327.26872 0 744198 -327.26872 -327.26872 0.00025913168 0.00022035061 0.00027191597 0.00028512845 -327.26872 0 Loop time of 0.801614 on 1 procs for 531 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.267673982 -327.268715505 -327.268715505 Force two-norm initial, final = 0.910111 5.67023e-07 Force max component initial, final = 0.599203 3.55135e-07 Final line search alpha, max atom move = 1 3.55135e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6411 | 0.6411 | 0.6411 | 0.0 | 79.98 Neigh | 0.059389 | 0.059389 | 0.059389 | 0.0 | 7.41 Comm | 0.028709 | 0.028709 | 0.028709 | 0.0 | 3.58 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.13 Other | | 0.07125 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744198 -327.20705 -327.20705 104.0745 -432.83505 354.17953 390.87901 -327.20705 0 744200 -327.20726 -327.20726 30.970549 75.340019 32.80802 -15.236394 -327.20726 0 744300 -327.2082 -327.2082 -0.79224663 -1.2381821 -1.0283503 -0.11020748 -327.2082 0 744400 -327.2082 -327.2082 -0.027530153 -0.10783742 -0.68354139 0.70878835 -327.2082 0 744500 -327.2082 -327.2082 -0.0013156604 -0.011768045 0.0018823303 0.0059387336 -327.2082 0 744571 -327.2082 -327.2082 0.00026364125 0.00018312834 0.00034147113 0.00026632427 -327.2082 0 Loop time of 0.548406 on 1 procs for 373 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 = -327.207047886 -327.208199824 -327.208199824 Force two-norm initial, final = 0.861876 1.30014e-06 Force max component initial, final = 0.539199 4.25335e-07 Final line search alpha, max atom move = 1 4.25335e-07 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45011 | 0.45011 | 0.45011 | 0.0 | 82.08 Neigh | 0.028458 | 0.028458 | 0.028458 | 0.0 | 5.19 Comm | 0.019082 | 0.019082 | 0.019082 | 0.0 | 3.48 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.13 Other | | 0.04993 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744571 -327.14977 -327.14977 65.834494 -378.30138 217.96007 357.84479 -327.14977 0 744600 -327.15063 -327.15063 5.6095468 4.3198464 6.9708848 5.5379091 -327.15063 0 744700 -327.15069 -327.15069 0.17791315 -0.087533184 0.017479673 0.60379297 -327.15069 0 744800 -327.15069 -327.15069 0.43150676 0.020075143 0.21282656 1.0616186 -327.15069 0 744900 -327.15069 -327.15069 -0.0023163249 0.0061069765 -0.0051024278 -0.0079535234 -327.15069 0 744978 -327.15069 -327.15069 -4.3593475e-05 0.00060867714 -0.0002635553 -0.00047590227 -327.15069 0 Loop time of 0.590241 on 1 procs for 407 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.149773428 -327.150694481 -327.150694481 Force two-norm initial, final = 0.715119 2.49876e-06 Force max component initial, final = 0.471313 7.58562e-07 Final line search alpha, max atom move = 1 7.58562e-07 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49111 | 0.49111 | 0.49111 | 0.0 | 83.20 Neigh | 0.023946 | 0.023946 | 0.023946 | 0.0 | 4.06 Comm | 0.020093 | 0.020093 | 0.020093 | 0.0 | 3.40 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.13 Other | | 0.05422 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744978 -327.10188 -327.10188 84.610353 -272.52635 219.42055 306.93685 -327.10188 0 745000 -327.10248 -327.10248 -0.79276721 41.549879 -57.981013 14.052832 -327.10248 0 745100 -327.10254 -327.10254 -1.3571894 -1.2194816 -0.75410226 -2.0979844 -327.10254 0 745200 -327.10254 -327.10254 -0.24600838 -0.18950738 -0.44837026 -0.10014749 -327.10254 0 745300 -327.10254 -327.10254 0.048134776 0.045046222 0.056558801 0.042799305 -327.10254 0 745400 -327.10254 -327.10254 0.00038424169 0.0053449884 -0.0048308757 0.00063861237 -327.10254 0 745500 -327.10254 -327.10254 5.2335143e-05 -0.00040469434 0.00078402312 -0.00022232335 -327.10254 0 745583 -327.10254 -327.10254 -4.1058407e-06 -1.8459121e-05 -1.1448514e-05 1.7590113e-05 -327.10254 0 Loop time of 0.879215 on 1 procs for 605 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.101875577 -327.102536866 -327.102536866 Force two-norm initial, final = 0.590265 3.50832e-08 Force max component initial, final = 0.382429 2.30052e-08 Final line search alpha, max atom move = 1 2.30052e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72944 | 0.72944 | 0.72944 | 0.0 | 82.96 Neigh | 0.036858 | 0.036858 | 0.036858 | 0.0 | 4.19 Comm | 0.030363 | 0.030363 | 0.030363 | 0.0 | 3.45 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.0011566 | 0.0011566 | 0.0011566 | 0.0 | 0.13 Other | | 0.08121 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745583 -327.06812 -327.06812 94.857243 -126.71378 185.34761 225.9379 -327.06812 0 745600 -327.06841 -327.06841 -5.4057299 4.1887841 -15.442656 -4.9633182 -327.06841 0 745700 -327.06846 -327.06846 -0.014394583 -0.33375891 -0.2811305 0.57170566 -327.06846 0 745800 -327.06846 -327.06846 0.11620484 -0.30608244 0.52015902 0.13453794 -327.06846 0 745900 -327.06846 -327.06846 -0.024986897 0.19221086 -0.069333708 -0.19783785 -327.06846 0 746000 -327.06846 -327.06846 -0.055823999 0.16417042 0.019248554 -0.35089097 -327.06846 0 746089 -327.06846 -327.06846 0.0075358373 0.0017550435 0.012596596 0.0082558721 -327.06846 0 Loop time of 0.739727 on 1 procs for 506 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 = -327.068116158 -327.068464119 -327.068464119 Force two-norm initial, final = 0.404915 1.89333e-05 Force max component initial, final = 0.281532 1.56962e-05 Final line search alpha, max atom move = 1 1.56962e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61646 | 0.61646 | 0.61646 | 0.0 | 83.34 Neigh | 0.025429 | 0.025429 | 0.025429 | 0.0 | 3.44 Comm | 0.024755 | 0.024755 | 0.024755 | 0.0 | 3.35 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.13 Other | | 0.07194 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746089 -327.05191 -327.05191 81.461487 -12.596136 103.88317 153.09743 -327.05191 0 746100 -327.05199 -327.05199 -13.549905 -27.286722 -11.329581 -2.0334109 -327.05199 0 746200 -327.05202 -327.05202 -3.1598667 0.5224811 -2.3658643 -7.6362169 -327.05202 0 746300 -327.05202 -327.05202 -1.9011624 -2.0865139 -3.8074042 0.19043075 -327.05202 0 746400 -327.05202 -327.05202 -0.40329557 -1.1005926 0.33768486 -0.44697897 -327.05202 0 746500 -327.05202 -327.05202 0.84333477 0.064458299 0.75229222 1.7132538 -327.05202 0 746600 -327.05202 -327.05202 0.0077412113 -0.027017583 0.061173359 -0.010932141 -327.05202 0 746640 -327.05202 -327.05202 0.011198748 -0.018461153 0.032707313 0.019350085 -327.05202 0 Loop time of 0.81094 on 1 procs for 551 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.051907563 -327.052022322 -327.052022322 Force two-norm initial, final = 0.234748 5.70137e-05 Force max component initial, final = 0.190787 4.07611e-05 Final line search alpha, max atom move = 1 4.07611e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66329 | 0.66329 | 0.66329 | 0.0 | 81.79 Neigh | 0.043861 | 0.043861 | 0.043861 | 0.0 | 5.41 Comm | 0.028532 | 0.028532 | 0.028532 | 0.0 | 3.52 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.13 Other | | 0.07402 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746640 -327.05551 -327.05551 46.39688 72.6858 2.0737222 64.431117 -327.05551 0 746700 -327.05554 -327.05554 -0.87280247 0.41577421 -2.0199959 -1.0141857 -327.05554 0 746800 -327.05554 -327.05554 -0.78368279 -1.1006064 -1.565365 0.31492305 -327.05554 0 746900 -327.05554 -327.05554 0.099948566 -0.23666344 -0.52963697 1.0661461 -327.05554 0 747000 -327.05554 -327.05554 -0.0035990616 0.01073262 -0.057735643 0.036205838 -327.05554 0 747100 -327.05554 -327.05554 -0.00033977246 -0.027462031 0.013029381 0.013413332 -327.05554 0 747200 -327.05554 -327.05554 0.00011467186 5.1845979e-05 5.9927022e-05 0.00023224258 -327.05554 0 747218 -327.05554 -327.05554 2.3124588e-05 -0.00026693861 0.00021721047 0.0001191019 -327.05554 0 Loop time of 0.807417 on 1 procs for 578 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.05551217 -327.055536443 -327.055536443 Force two-norm initial, final = 0.122365 4.62309e-07 Force max component initial, final = 0.0905871 3.32683e-07 Final line search alpha, max atom move = 1 3.32683e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69457 | 0.69457 | 0.69457 | 0.0 | 86.02 Neigh | 0.0083954 | 0.0083954 | 0.0083954 | 0.0 | 1.04 Comm | 0.026394 | 0.026394 | 0.026394 | 0.0 | 3.27 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.14 Other | | 0.07679 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 747218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747218 -327.07716 -327.07716 -18.70219 138.28953 -94.531945 -99.864151 -327.07716 0 747300 -327.0773 -327.0773 -1.015574 0.54825724 -1.3258405 -2.2691389 -327.0773 0 747400 -327.07731 -327.07731 0.64497695 -0.34244102 1.2767982 1.0005737 -327.07731 0 747500 -327.07731 -327.07731 0.019660611 -0.088831234 0.078974923 0.068838143 -327.07731 0 747578 -327.07731 -327.07731 0.0081042691 0.016025929 0.0024994192 0.005787459 -327.07731 0 Loop time of 0.527498 on 1 procs for 360 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.077163243 -327.077307494 -327.077307494 Force two-norm initial, final = 0.24884 4.08395e-05 Force max component initial, final = 0.172356 1.99716e-05 Final line search alpha, max atom move = 1 1.99716e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43076 | 0.43076 | 0.43076 | 0.0 | 81.66 Neigh | 0.029527 | 0.029527 | 0.029527 | 0.0 | 5.60 Comm | 0.018451 | 0.018451 | 0.018451 | 0.0 | 3.50 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.13 Other | | 0.04796 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 747578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747578 -327.11418 -327.11418 -78.271951 196.35828 -184.12506 -247.04907 -327.11418 0 747600 -327.11459 -327.11459 -51.288332 -56.468595 -72.04719 -25.349212 -327.11459 0 747700 -327.11463 -327.11463 2.3917131 4.0187876 -5.1990284 8.3553802 -327.11463 0 747800 -327.11464 -327.11464 -0.98064236 0.093008829 0.76892874 -3.8038647 -327.11464 0 747900 -327.11464 -327.11464 1.057835 1.665346 1.5358499 -0.027690917 -327.11464 0 748000 -327.11464 -327.11464 0.13610234 -0.031126096 0.072333183 0.36709994 -327.11464 0 748100 -327.11464 -327.11464 0.011624975 0.011234091 -0.0011810476 0.024821883 -327.11464 0 748134 -327.11464 -327.11464 0.00014372835 -0.0043743598 0.0017464122 0.0030591327 -327.11464 0 Loop time of 0.842026 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.114184178 -327.114638886 -327.114638886 Force two-norm initial, final = 0.464413 9.68085e-06 Force max component initial, final = 0.307901 5.45067e-06 Final line search alpha, max atom move = 1 5.45067e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66729 | 0.66729 | 0.66729 | 0.0 | 79.25 Neigh | 0.067626 | 0.067626 | 0.067626 | 0.0 | 8.03 Comm | 0.030829 | 0.030829 | 0.030829 | 0.0 | 3.66 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.13 Other | | 0.07503 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748134 -327.16254 -327.16254 -62.21427 318.02247 -195.87261 -308.79267 -327.16254 0 748200 -327.16326 -327.16326 4.0761187 5.5479625 2.1700749 4.5103186 -327.16326 0 748300 -327.16327 -327.16327 -0.28698531 -1.9862767 1.4143245 -0.28900378 -327.16327 0 748400 -327.16327 -327.16327 0.11390062 1.9525485 -1.1017165 -0.5091301 -327.16327 0 748500 -327.16327 -327.16327 0.27722295 0.89148194 -0.36875192 0.30893883 -327.16327 0 748600 -327.16327 -327.16327 -0.025494929 -0.02379939 -0.027823229 -0.024862168 -327.16327 0 748700 -327.16327 -327.16327 -0.0020235381 -0.0022385307 -0.0014231739 -0.0024089097 -327.16327 0 748771 -327.16327 -327.16327 0.00053971322 0.0024839974 0.0028374664 -0.0037023241 -327.16327 0 Loop time of 0.92183 on 1 procs for 637 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.162538494 -327.163271978 -327.163271978 Force two-norm initial, final = 0.614738 6.70855e-06 Force max component initial, final = 0.396323 4.61427e-06 Final line search alpha, max atom move = 1 4.61427e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76338 | 0.76338 | 0.76338 | 0.0 | 82.81 Neigh | 0.040143 | 0.040143 | 0.040143 | 0.0 | 4.35 Comm | 0.031799 | 0.031799 | 0.031799 | 0.0 | 3.45 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.0012276 | 0.0012276 | 0.0012276 | 0.0 | 0.13 Other | | 0.08513 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 57 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748771 -327.21708 -327.21708 -71.313235 394.24769 -260.20266 -347.98473 -327.21708 0 748800 -327.21811 -327.21811 -35.440706 -27.012052 -74.966918 -4.3431493 -327.21811 0 748900 -327.21818 -327.21818 1.1187648 1.3927495 1.8694451 0.094099627 -327.21818 0 749000 -327.21818 -327.21818 2.08907 0.93545975 1.1617391 4.1700112 -327.21818 0 749100 -327.21818 -327.21818 -0.16027488 -0.28827116 -0.67311887 0.4805654 -327.21818 0 749200 -327.21818 -327.21818 0.020929453 -0.095612179 0.046211536 0.112189 -327.21818 0 749300 -327.21818 -327.21818 -0.0022419603 -0.0039594248 -0.00051372639 -0.0022527296 -327.21818 0 749400 -327.21818 -327.21818 3.0413778e-05 1.0849064e-05 4.964039e-05 3.075188e-05 -327.21818 0 749500 -327.21818 -327.21818 -1.8790531e-06 4.8156515e-06 -9.7745629e-06 -6.7824801e-07 -327.21818 0 749591 -327.21818 -327.21818 9.1403297e-09 6.6691469e-09 1.2833294e-08 7.9185484e-09 -327.21818 0 Loop time of 1.17394 on 1 procs for 820 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 = -327.217083147 -327.218184629 -327.218184629 Force two-norm initial, final = 0.742648 2.94187e-11 Force max component initial, final = 0.491283 1.59931e-11 Final line search alpha, max atom move = 1 1.59931e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98348 | 0.98348 | 0.98348 | 0.0 | 83.78 Neigh | 0.038107 | 0.038107 | 0.038107 | 0.0 | 3.25 Comm | 0.040128 | 0.040128 | 0.040128 | 0.0 | 3.42 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.0016174 | 0.0016174 | 0.0016174 | 0.0 | 0.14 Other | | 0.1104 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 749591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749591 -327.2714 -327.2714 -86.512518 444.70059 -353.39589 -350.84225 -327.2714 0 749600 -327.27215 -327.27215 -40.483852 -86.572844 -27.133064 -7.7456476 -327.27215 0 749700 -327.27253 -327.27253 -1.7361154 -16.531818 15.623466 -4.2999949 -327.27253 0 749800 -327.27254 -327.27254 -0.59566427 -1.2892222 -0.33106683 -0.16670374 -327.27254 0 749900 -327.27254 -327.27254 0.066326955 0.084758321 -0.12497659 0.23919913 -327.27254 0 750000 -327.27254 -327.27254 -0.044553981 -0.058504222 -0.08569026 0.01053254 -327.27254 0 750100 -327.27254 -327.27254 -0.042481507 0.14112492 -0.19352645 -0.075042991 -327.27254 0 750179 -327.27254 -327.27254 0.01287642 -0.0027810727 0.021393408 0.020016923 -327.27254 0 Loop time of 0.861654 on 1 procs for 588 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.271396383 -327.272537066 -327.272537066 Force two-norm initial, final = 0.842278 3.98597e-05 Force max component initial, final = 0.554093 2.66594e-05 Final line search alpha, max atom move = 1 2.66594e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70586 | 0.70586 | 0.70586 | 0.0 | 81.92 Neigh | 0.044777 | 0.044777 | 0.044777 | 0.0 | 5.20 Comm | 0.030351 | 0.030351 | 0.030351 | 0.0 | 3.52 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.13 Other | | 0.07933 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 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 : 750179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750179 -327.31671 -327.31671 -104.82527 425.0145 -399.52293 -339.96739 -327.31671 0 750200 -327.31751 -327.31751 33.236898 13.974676 32.069374 53.666643 -327.31751 0 750300 -327.31761 -327.31761 3.7450734 5.9463107 5.3116086 -0.022699001 -327.31761 0 750400 -327.31762 -327.31762 0.84546335 1.0817638 -0.075647694 1.530274 -327.31762 0 750500 -327.31762 -327.31762 -0.082021248 -0.23115559 -0.90879294 0.89388478 -327.31762 0 750600 -327.31762 -327.31762 0.09427986 0.093775124 -0.035555826 0.22462028 -327.31762 0 750700 -327.31762 -327.31762 0.00041725719 0.0015509692 0.00051115623 -0.0008103538 -327.31762 0 750800 -327.31762 -327.31762 0.00037657176 0.00043455196 0.001483798 -0.00078863468 -327.31762 0 750900 -327.31762 -327.31762 -3.011638e-07 5.2262501e-06 -5.5211782e-06 -6.0856325e-07 -327.31762 0 750985 -327.31762 -327.31762 2.1935749e-09 5.1227037e-09 2.7533802e-09 -1.2953591e-09 -327.31762 0 Loop time of 1.18163 on 1 procs for 806 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.316712156 -327.317619631 -327.317619631 Force two-norm initial, final = 0.849039 1.34023e-11 Force max component initial, final = 0.5295 6.37929e-12 Final line search alpha, max atom move = 1 6.37929e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97039 | 0.97039 | 0.97039 | 0.0 | 82.12 Neigh | 0.060116 | 0.060116 | 0.060116 | 0.0 | 5.09 Comm | 0.041272 | 0.041272 | 0.041272 | 0.0 | 3.49 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.0015438 | 0.0015438 | 0.0015438 | 0.0 | 0.13 Other | | 0.1081 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19570 ave 19570 max 19570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19570 Ave neighs/atom = 168.707 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750985 -327.34415 -327.34415 -76.227044 435.35234 -406.54206 -257.49142 -327.34415 0 751000 -327.34459 -327.34459 -20.523251 -11.848746 31.575191 -81.296197 -327.34459 0 751100 -327.34468 -327.34468 0.45046145 -0.77388024 5.0179798 -2.8927152 -327.34468 0 751200 -327.34468 -327.34468 0.021865143 1.1741809 -0.81987335 -0.28871212 -327.34468 0 751300 -327.34468 -327.34468 0.31587177 -0.11124573 1.0999954 -0.041134348 -327.34468 0 751400 -327.34468 -327.34468 0.13076104 0.53617578 -0.13039531 -0.013497363 -327.34468 0 751500 -327.34468 -327.34468 0.073292543 -0.034512275 0.14594433 0.10844558 -327.34468 0 751600 -327.34468 -327.34468 0.026256586 -0.068271776 0.076546257 0.070495277 -327.34468 0 751700 -327.34468 -327.34468 0.012133941 0.012098109 0.20715165 -0.18284794 -327.34468 0 751783 -327.34468 -327.34468 -1.4130302e-05 -3.0277598e-05 -7.5469431e-06 -4.566366e-06 -327.34468 0 Loop time of 1.13901 on 1 procs for 798 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.344153319 -327.344678555 -327.344678555 Force two-norm initial, final = 0.811685 1.14934e-07 Force max component initial, final = 0.542322 3.77013e-08 Final line search alpha, max atom move = 1 3.77013e-08 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9582 | 0.9582 | 0.9582 | 0.0 | 84.13 Neigh | 0.033146 | 0.033146 | 0.033146 | 0.0 | 2.91 Comm | 0.039014 | 0.039014 | 0.039014 | 0.0 | 3.43 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.02 Modify | 0.0015445 | 0.0015445 | 0.0015445 | 0.0 | 0.14 Other | | 0.1068 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 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 : 751783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751783 -327.34401 -327.34401 35.069702 505.15389 -450.58053 50.635744 -327.34401 0 751800 -327.34433 -327.34433 -10.597582 -1.7601303 23.493924 -53.52654 -327.34433 0 751900 -327.34438 -327.34438 -0.49614775 0.28452202 -1.3262599 -0.44670533 -327.34438 0 752000 -327.34438 -327.34438 1.1340255 2.5776021 3.3662367 -2.5417623 -327.34438 0 752100 -327.34438 -327.34438 0.34350275 0.73754386 0.55101651 -0.25805211 -327.34438 0 752200 -327.34438 -327.34438 0.16132681 0.28112422 0.057187364 0.14566886 -327.34438 0 752300 -327.34438 -327.34438 0.010924541 0.0094326355 0.019110172 0.0042308152 -327.34438 0 752400 -327.34438 -327.34438 0.010136358 0.0068120459 0.0028293066 0.020767722 -327.34438 0 752500 -327.34438 -327.34438 0.00018407516 -0.0035277989 -0.002737149 0.0068171734 -327.34438 0 752598 -327.34438 -327.34438 1.843688e-06 -1.8690129e-05 4.5437548e-05 -2.1216356e-05 -327.34438 0 Loop time of 1.16153 on 1 procs for 815 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.344011396 -327.344383842 -327.344383842 Force two-norm initial, final = 0.846415 6.85545e-08 Force max component initial, final = 0.629227 5.66195e-08 Final line search alpha, max atom move = 1 5.66195e-08 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97902 | 0.97902 | 0.97902 | 0.0 | 84.29 Neigh | 0.032191 | 0.032191 | 0.032191 | 0.0 | 2.77 Comm | 0.039464 | 0.039464 | 0.039464 | 0.0 | 3.40 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.02 Modify | 0.0015824 | 0.0015824 | 0.0015824 | 0.0 | 0.14 Other | | 0.109 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752598 -327.30841 -327.30841 57.320947 301.34135 -401.59431 272.2158 -327.30841 0 752600 -327.30856 -327.30856 30.16985 39.406629 34.07579 17.02713 -327.30856 0 752700 -327.30901 -327.30901 1.0916816 -7.1578594 14.521309 -4.0884052 -327.30901 0 752800 -327.30902 -327.30902 1.2889829 2.8637627 1.6780042 -0.67481822 -327.30902 0 752900 -327.30902 -327.30902 2.3107411 5.6117585 1.7153913 -0.3949266 -327.30902 0 753000 -327.30902 -327.30902 0.021866951 0.98401445 -0.64377045 -0.27464314 -327.30902 0 753100 -327.30902 -327.30902 -0.031988664 -0.017061733 0.031654213 -0.11055847 -327.30902 0 753200 -327.30902 -327.30902 -0.0089449135 -0.0015894579 0.0025550447 -0.027800327 -327.30902 0 753300 -327.30902 -327.30902 -0.003080601 -0.0029324434 -0.0029783019 -0.0033310575 -327.30902 0 753367 -327.30902 -327.30902 1.288408e-06 0.00019579946 -0.00023855531 4.6621077e-05 -327.30902 0 Loop time of 1.10153 on 1 procs for 769 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 = -327.308413105 -327.309018198 -327.309018198 Force two-norm initial, final = 0.717438 7.54112e-07 Force max component initial, final = 0.500248 2.97275e-07 Final line search alpha, max atom move = 1 2.97275e-07 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91973 | 0.91973 | 0.91973 | 0.0 | 83.50 Neigh | 0.040447 | 0.040447 | 0.040447 | 0.0 | 3.67 Comm | 0.037606 | 0.037606 | 0.037606 | 0.0 | 3.41 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.02 Modify | 0.0014753 | 0.0014753 | 0.0014753 | 0.0 | 0.13 Other | | 0.102 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19570 ave 19570 max 19570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19570 Ave neighs/atom = 168.707 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753367 -327.23365 -327.23365 119.9229 270.23623 -413.61417 503.14662 -327.23365 0 753400 -327.23553 -327.23553 27.698334 26.643549 27.667723 28.78373 -327.23553 0 753500 -327.23568 -327.23568 -12.774934 -13.393614 -8.0864435 -16.844744 -327.23568 0 753600 -327.23569 -327.23569 -0.86653012 -1.1411517 -0.83010111 -0.62833754 -327.23569 0 753700 -327.23569 -327.23569 -0.15497407 -0.21071257 -0.11578634 -0.13842329 -327.23569 0 753800 -327.23569 -327.23569 -0.0072155342 -0.053512994 0.010358836 0.021507556 -327.23569 0 753900 -327.23569 -327.23569 5.6734086e-05 0.00065547821 7.9147545e-05 -0.00056442349 -327.23569 0 753927 -327.23569 -327.23569 2.2617047e-06 -5.4479573e-05 0.00034479683 -0.00028353215 -327.23569 0 Loop time of 0.846095 on 1 procs for 560 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.233646004 -327.235693076 -327.235693076 Force two-norm initial, final = 0.899099 5.62441e-07 Force max component initial, final = 0.626803 4.29717e-07 Final line search alpha, max atom move = 1 4.29717e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66937 | 0.66937 | 0.66937 | 0.0 | 79.11 Neigh | 0.069713 | 0.069713 | 0.069713 | 0.0 | 8.24 Comm | 0.030979 | 0.030979 | 0.030979 | 0.0 | 3.66 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.13 Other | | 0.0748 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19570 ave 19570 max 19570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19570 Ave neighs/atom = 168.707 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753927 -327.11971 -327.11971 186.49868 154.71609 -370.39611 775.17604 -327.11971 0 754000 -327.12394 -327.12394 -9.2630897 -83.410412 66.73533 -11.114187 -327.12394 0 754100 -327.12401 -327.12401 -3.0012358 -0.93275136 -6.1431035 -1.9278525 -327.12401 0 754200 -327.12402 -327.12402 3.2050188 1.3980122 7.6308401 0.58620404 -327.12402 0 754300 -327.12402 -327.12402 -0.093451941 -0.027445588 -1.0598931 0.80698284 -327.12402 0 754400 -327.12402 -327.12402 -0.0019290606 0.033178989 0.018278033 -0.057244204 -327.12402 0 754500 -327.12402 -327.12402 -0.0068169033 0.017104177 0.0056368455 -0.043191732 -327.12402 0 754536 -327.12402 -327.12402 -0.010039627 -0.04072989 0.01185786 -0.0012468498 -327.12402 0 Loop time of 0.924099 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.119712593 -327.124017356 -327.124017356 Force two-norm initial, final = 1.12548 5.45384e-05 Force max component initial, final = 0.965834 5.07564e-05 Final line search alpha, max atom move = 1 5.07564e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72731 | 0.72731 | 0.72731 | 0.0 | 78.71 Neigh | 0.079064 | 0.079064 | 0.079064 | 0.0 | 8.56 Comm | 0.034434 | 0.034434 | 0.034434 | 0.0 | 3.73 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.13 Other | | 0.08193 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19570 ave 19570 max 19570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19570 Ave neighs/atom = 168.707 Neighbor list builds = 114 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754536 -326.9737 -326.9737 243.93236 34.197001 -317.79854 1015.3986 -326.9737 0 754600 -326.98035 -326.98035 -6.3517815 -3.8055201 -1.1775832 -14.072241 -326.98035 0 754700 -326.9805 -326.9805 0.47574276 0.99083427 0.6013484 -0.16495439 -326.9805 0 754800 -326.9805 -326.9805 -1.3500297 -1.2708183 -3.1216123 0.34234143 -326.9805 0 754900 -326.9805 -326.9805 -0.035037923 -0.050312594 -0.013420216 -0.041380958 -326.9805 0 755000 -326.9805 -326.9805 0.29124533 0.27210291 0.57892549 0.022707608 -326.9805 0 755100 -326.9805 -326.9805 0.12145079 0.10868885 0.11529189 0.14037163 -326.9805 0 755200 -326.9805 -326.9805 -0.10729349 -0.11829101 -0.10084168 -0.1027478 -326.9805 0 755289 -326.9805 -326.9805 -0.0094535024 -0.012616237 -0.010440119 -0.0053041505 -326.9805 0 Loop time of 1.10158 on 1 procs for 753 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.973704539 -326.980503084 -326.980503084 Force two-norm initial, final = 1.37833 2.15857e-05 Force max component initial, final = 1.26542 1.57274e-05 Final line search alpha, max atom move = 1 1.57274e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90018 | 0.90018 | 0.90018 | 0.0 | 81.72 Neigh | 0.060451 | 0.060451 | 0.060451 | 0.0 | 5.49 Comm | 0.038869 | 0.038869 | 0.038869 | 0.0 | 3.53 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.0014544 | 0.0014544 | 0.0014544 | 0.0 | 0.13 Other | | 0.1004 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4327 ave 4327 max 4327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 87 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755289 -326.80655 -326.80655 318.46728 -0.39403762 -257.18 1212.9759 -326.80655 0 755300 -326.81391 -326.81391 -105.31878 29.158694 -167.87277 -177.24227 -326.81391 0 755400 -326.81583 -326.81583 -9.6824004 -24.610611 -11.119248 6.6826571 -326.81583 0 755500 -326.81588 -326.81588 2.1860607 3.1864456 4.5050955 -1.1333591 -326.81588 0 755600 -326.81589 -326.81589 0.68269237 0.80602927 0.32433272 0.91771513 -326.81589 0 755700 -326.81589 -326.81589 -0.013235046 -0.021598596 -0.078650331 0.060543787 -326.81589 0 755800 -326.81589 -326.81589 0.00049798691 0.026852201 -0.058188265 0.032830025 -326.81589 0 755849 -326.81589 -326.81589 0.0062115752 0.01023857 0.014667014 -0.0062708591 -326.81589 0 Loop time of 0.875393 on 1 procs for 560 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.806549267 -326.815885545 -326.815885545 Force two-norm initial, final = 1.60711 3.34963e-05 Force max component initial, final = 1.51205 1.82918e-05 Final line search alpha, max atom move = 1 1.82918e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67414 | 0.67414 | 0.67414 | 0.0 | 77.01 Neigh | 0.091079 | 0.091079 | 0.091079 | 0.0 | 10.40 Comm | 0.033137 | 0.033137 | 0.033137 | 0.0 | 3.79 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.13 Other | | 0.07572 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 131 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755849 -326.62972 -326.62972 307.68282 -182.70739 -207.88768 1313.6435 -326.62972 0 755900 -326.63988 -326.63988 -70.965398 37.122672 -96.385879 -153.63299 -326.63988 0 756000 -326.64017 -326.64017 6.1303087 5.2388085 6.491958 6.6601595 -326.64017 0 756100 -326.64017 -326.64017 -0.42236479 0.42855567 -1.5536449 -0.14200519 -326.64017 0 756200 -326.64017 -326.64017 0.43424739 0.25684403 0.55264322 0.49325493 -326.64017 0 756300 -326.64017 -326.64017 -0.0099079708 0.0020804655 -0.00064089792 -0.03116348 -326.64017 0 756400 -326.64017 -326.64017 0.00053363181 0.0064974406 -0.011006022 0.0061094767 -326.64017 0 756432 -326.64017 -326.64017 -0.0040345353 -0.0016172489 -0.0049950832 -0.0054912739 -326.64017 0 Loop time of 0.873396 on 1 procs for 583 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.629718923 -326.640174773 -326.640174773 Force two-norm initial, final = 1.73877 9.84379e-06 Force max component initial, final = 1.63813 6.84623e-06 Final line search alpha, max atom move = 1 6.84623e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6943 | 0.6943 | 0.6943 | 0.0 | 79.49 Neigh | 0.068539 | 0.068539 | 0.068539 | 0.0 | 7.85 Comm | 0.031744 | 0.031744 | 0.031744 | 0.0 | 3.63 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.13 Other | | 0.07753 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756432 -326.45069 -326.45069 317.6434 -244.3565 -160.3935 1357.6802 -326.45069 0 756500 -326.46119 -326.46119 20.284568 42.078836 21.546164 -2.7712973 -326.46119 0 756600 -326.46147 -326.46147 -0.10448811 -0.42546584 1.495122 -1.3831205 -326.46147 0 756700 -326.46147 -326.46147 -0.12127985 -1.9843388 1.5732929 0.047206302 -326.46147 0 756800 -326.46148 -326.46148 0.15719685 0.093255172 -0.22915393 0.6074893 -326.46148 0 756900 -326.46148 -326.46148 -1.0425125 -0.82756316 -1.2747592 -1.0252152 -326.46148 0 757000 -326.46148 -326.46148 -0.00057902409 0.0021698215 -0.0055244287 0.0016175349 -326.46148 0 757100 -326.46148 -326.46148 -4.3191688e-05 -0.00038665866 1.4978338e-05 0.00024210526 -326.46148 0 757200 -326.46148 -326.46148 -4.1960685e-06 -5.7462947e-06 -2.9987589e-06 -3.8431518e-06 -326.46148 0 757218 -326.46148 -326.46148 1.6372257e-08 5.858321e-08 2.7168813e-08 -3.6635252e-08 -326.46148 0 Loop time of 1.18634 on 1 procs for 786 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 = -326.450687478 -326.461475804 -326.461475804 Force two-norm initial, final = 1.79735 9.40903e-11 Force max component initial, final = 1.69363 7.31213e-11 Final line search alpha, max atom move = 1 7.31213e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94709 | 0.94709 | 0.94709 | 0.0 | 79.83 Neigh | 0.088994 | 0.088994 | 0.088994 | 0.0 | 7.50 Comm | 0.042947 | 0.042947 | 0.042947 | 0.0 | 3.62 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.0015275 | 0.0015275 | 0.0015275 | 0.0 | 0.13 Other | | 0.1055 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 126 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757218 -326.27875 -326.27875 242.50271 -389.16359 -154.57721 1271.2489 -326.27875 0 757300 -326.28858 -326.28858 39.073817 65.34873 16.242289 35.630433 -326.28858 0 757400 -326.28869 -326.28869 -2.122709 -1.2872443 -0.47221576 -4.608667 -326.28869 0 757500 -326.2887 -326.2887 -0.25458518 0.055263402 -0.060740916 -0.75827803 -326.2887 0 757600 -326.2887 -326.2887 0.080519659 -0.18286045 0.46650363 -0.042084202 -326.2887 0 757694 -326.2887 -326.2887 0.0076086895 0.062834873 -0.064416418 0.024407614 -326.2887 0 Loop time of 0.738387 on 1 procs for 476 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.278752867 -326.288695365 -326.288695365 Force two-norm initial, final = 1.73116 0.000122186 Force max component initial, final = 1.5864 8.04094e-05 Final line search alpha, max atom move = 1 8.04094e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57033 | 0.57033 | 0.57033 | 0.0 | 77.24 Neigh | 0.075991 | 0.075991 | 0.075991 | 0.0 | 10.29 Comm | 0.027593 | 0.027593 | 0.027593 | 0.0 | 3.74 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.13 Other | | 0.06342 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757694 -326.28203 -326.28203 11.436036 2.3728735 -17.17766 49.112894 -326.28203 0 757700 -326.28204 -326.28204 5.6896359 9.9237754 3.1742252 3.9709071 -326.28204 0 757800 -326.28205 -326.28205 -0.20226221 -0.4870243 0.50267576 -0.6224381 -326.28205 0 757900 -326.28205 -326.28205 -0.14046887 0.024266069 -0.21500553 -0.23066715 -326.28205 0 758000 -326.28205 -326.28205 -0.0069509484 0.0087176628 -0.027660527 -0.0019099811 -326.28205 0 Loop time of 0.426988 on 1 procs for 306 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.28203405 -326.282049557 -326.282049557 Force two-norm initial, final = 0.0673709 3.7529e-05 Force max component initial, final = 0.0613093 3.45304e-05 Final line search alpha, max atom move = 1 3.45304e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36576 | 0.36576 | 0.36576 | 0.0 | 85.66 Neigh | 0.0056736 | 0.0056736 | 0.0056736 | 0.0 | 1.33 Comm | 0.01412 | 0.01412 | 0.01412 | 0.0 | 3.31 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.14 Other | | 0.04074 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758000 -326.11359 -326.11359 221.30665 -403.97361 -129.93302 1197.8266 -326.11359 0 758100 -326.12188 -326.12188 -10.334011 -33.005189 16.790684 -14.787529 -326.12188 0 758200 -326.12203 -326.12203 -0.25267068 -0.32449248 -0.080048627 -0.35347092 -326.12203 0 758300 -326.12203 -326.12203 0.51555659 -0.26827964 0.015385218 1.7995642 -326.12203 0 758400 -326.12203 -326.12203 0.082414781 0.087835529 -0.14501773 0.30442654 -326.12203 0 758500 -326.12203 -326.12203 0.16655293 0.20126575 0.077988596 0.22040443 -326.12203 0 758600 -326.12203 -326.12203 0.031556572 0.0017663625 0.035148181 0.057755173 -326.12203 0 758672 -326.12203 -326.12203 0.009744251 -0.0028600634 0.0074076685 0.024685148 -326.12203 0 Loop time of 1.01224 on 1 procs for 672 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.113585689 -326.122027324 -326.122027324 Force two-norm initial, final = 1.64208 3.3152e-05 Force max component initial, final = 1.49531 3.08107e-05 Final line search alpha, max atom move = 1 3.08107e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80676 | 0.80676 | 0.80676 | 0.0 | 79.70 Neigh | 0.077502 | 0.077502 | 0.077502 | 0.0 | 7.66 Comm | 0.036644 | 0.036644 | 0.036644 | 0.0 | 3.62 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.0012944 | 0.0012944 | 0.0012944 | 0.0 | 0.13 Other | | 0.08986 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 110 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758672 -325.97298 -325.97298 190.57766 -357.27734 -107.05335 1036.0637 -325.97298 0 758700 -325.97883 -325.97883 -3.1872064 -35.584545 89.169718 -63.146792 -325.97883 0 758800 -325.97943 -325.97943 -5.7897312 -0.96345362 -8.3740577 -8.0316824 -325.97943 0 758900 -325.97947 -325.97947 -1.1078619 -1.8882322 -0.8365597 -0.59879388 -325.97947 0 759000 -325.97947 -325.97947 0.056846072 0.96467203 -0.49599186 -0.29814196 -325.97947 0 759100 -325.97947 -325.97947 1.1252428 2.0728126 0.8074636 0.49545231 -325.97947 0 759200 -325.97947 -325.97947 0.13399895 0.22931037 0.033431821 0.13925465 -325.97947 0 759216 -325.97947 -325.97947 0.0014417787 -0.0019501163 -0.00096285065 0.007238303 -325.97947 0 Loop time of 0.840492 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.972981512 -325.979471813 -325.979471813 Force two-norm initial, final = 1.42636 2.97215e-05 Force max component initial, final = 1.2938 9.03771e-06 Final line search alpha, max atom move = 1 9.03771e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65445 | 0.65445 | 0.65445 | 0.0 | 77.86 Neigh | 0.080377 | 0.080377 | 0.080377 | 0.0 | 9.56 Comm | 0.031361 | 0.031361 | 0.031361 | 0.0 | 3.73 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.12 Other | | 0.0731 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759216 -325.85254 -325.85254 153.99468 -332.39535 -89.701632 884.08101 -325.85254 0 759300 -325.8573 -325.8573 -14.784996 28.711821 -5.930933 -67.135877 -325.8573 0 759400 -325.85734 -325.85734 -2.7696773 0.64066487 -5.4607219 -3.4889749 -325.85734 0 759500 -325.85734 -325.85734 -0.50941522 -2.2557592 0.0050423598 0.7224712 -325.85734 0 759600 -325.85734 -325.85734 -0.15964399 -0.13460566 -0.10981629 -0.23451003 -325.85734 0 759700 -325.85734 -325.85734 -0.2675334 -0.022075951 -0.66336728 -0.11715697 -325.85734 0 759706 -325.85734 -325.85734 -0.011498197 -0.018288002 -0.01764335 0.0014367608 -325.85734 0 Loop time of 0.752771 on 1 procs for 490 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 = -325.852536677 -325.857341824 -325.857341824 Force two-norm initial, final = 1.22879 6.17831e-05 Force max component initial, final = 1.1043 2.2853e-05 Final line search alpha, max atom move = 1 2.2853e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58816 | 0.58816 | 0.58816 | 0.0 | 78.13 Neigh | 0.070518 | 0.070518 | 0.070518 | 0.0 | 9.37 Comm | 0.027752 | 0.027752 | 0.027752 | 0.0 | 3.69 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.13 Other | | 0.06524 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759706 -325.7544 -325.7544 147.13943 -261.53867 -59.07913 762.03609 -325.7544 0 759800 -325.75773 -325.75773 -10.583915 14.491967 -37.368555 -8.8751567 -325.75773 0 759900 -325.75774 -325.75774 3.2657969 1.7480173 4.5207658 3.5286076 -325.75774 0 760000 -325.75774 -325.75774 -0.032710733 -0.017036491 -0.20798629 0.12689058 -325.75774 0 760100 -325.75774 -325.75774 1.411786 1.5731518 -0.20893752 2.8711438 -325.75774 0 760200 -325.75774 -325.75774 -0.0014652313 0.0015066897 0.0039881622 -0.0098905458 -325.75774 0 760268 -325.75774 -325.75774 -0.00044763183 -0.0065675757 0.0019508319 0.0032738483 -325.75774 0 Loop time of 0.82746 on 1 procs for 562 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.754399084 -325.757736624 -325.757736624 Force two-norm initial, final = 1.04469 1.09825e-05 Force max component initial, final = 0.952108 8.20846e-06 Final line search alpha, max atom move = 1 8.20846e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67699 | 0.67699 | 0.67699 | 0.0 | 81.82 Neigh | 0.045038 | 0.045038 | 0.045038 | 0.0 | 5.44 Comm | 0.028966 | 0.028966 | 0.028966 | 0.0 | 3.50 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.13 Other | | 0.07525 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760268 -325.67874 -325.67874 139.92035 -182.31424 -29.518449 631.59375 -325.67874 0 760300 -325.68077 -325.68077 7.9732644 6.6512572 8.1605976 9.1079383 -325.68077 0 760400 -325.6809 -325.6809 -0.24125161 0.44334288 -3.7707276 2.6036299 -325.6809 0 760500 -325.6809 -325.6809 1.5893264 -0.069186853 2.0539609 2.7832052 -325.6809 0 760600 -325.6809 -325.6809 0.068569375 0.45207583 -0.10931963 -0.13704807 -325.6809 0 760683 -325.6809 -325.6809 0.0054780318 0.012015287 0.009859253 -0.005440445 -325.6809 0 Loop time of 0.639889 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 = -325.678741429 -325.680898496 -325.680898496 Force two-norm initial, final = 0.849182 2.54813e-05 Force max component initial, final = 0.789298 1.50196e-05 Final line search alpha, max atom move = 1 1.50196e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50714 | 0.50714 | 0.50714 | 0.0 | 79.25 Neigh | 0.052273 | 0.052273 | 0.052273 | 0.0 | 8.17 Comm | 0.02315 | 0.02315 | 0.02315 | 0.0 | 3.62 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.13 Other | | 0.05639 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760683 -325.62636 -325.62636 97.235331 -127.95126 -19.89427 439.55153 -325.62636 0 760700 -325.62726 -325.62726 21.240406 0.25540224 31.413907 32.051909 -325.62726 0 760800 -325.62741 -325.62741 -6.1350716 -4.163918 -10.325399 -3.9158981 -325.62741 0 760900 -325.62741 -325.62741 -0.52119358 -0.94485197 -1.5562849 0.9375561 -325.62741 0 761000 -325.62741 -325.62741 -0.37038408 -1.7779585 0.056771034 0.61003518 -325.62741 0 761100 -325.62742 -325.62742 0.033647549 0.21666517 0.0092018174 -0.12492434 -325.62742 0 761200 -325.62742 -325.62742 0.006713572 0.011453434 0.0021893417 0.0064979408 -325.62742 0 761300 -325.62742 -325.62742 5.5682376e-05 -2.1514295e-06 9.0281458e-05 7.8917099e-05 -325.62742 0 761352 -325.62742 -325.62742 1.1283338e-06 2.6920608e-07 6.1624747e-06 -3.0466793e-06 -325.62742 0 Loop time of 0.967059 on 1 procs for 669 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.626360811 -325.627415032 -325.627415032 Force two-norm initial, final = 0.591375 1.20131e-08 Force max component initial, final = 0.549412 7.70356e-09 Final line search alpha, max atom move = 1 7.70356e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80889 | 0.80889 | 0.80889 | 0.0 | 83.64 Neigh | 0.033788 | 0.033788 | 0.033788 | 0.0 | 3.49 Comm | 0.033014 | 0.033014 | 0.033014 | 0.0 | 3.41 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0012953 | 0.0012953 | 0.0012953 | 0.0 | 0.13 Other | | 0.08985 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 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 : 761352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761352 -325.59731 -325.59731 53.92691 -70.348886 -11.880089 244.00971 -325.59731 0 761400 -325.59762 -325.59762 -6.3108167 3.5152071 -2.2843126 -20.163345 -325.59762 0 761500 -325.59764 -325.59764 1.3497104 -1.7541613 4.096907 1.7063856 -325.59764 0 761600 -325.59764 -325.59764 0.43205343 -0.24110815 1.2117501 0.32551838 -325.59764 0 761700 -325.59764 -325.59764 0.39391767 1.2932652 -0.42158146 0.31006924 -325.59764 0 761800 -325.59764 -325.59764 0.019627335 -0.21605315 -0.27301941 0.54795457 -325.59764 0 761900 -325.59764 -325.59764 -0.0012865554 -0.013895086 -0.0053845905 0.01542001 -325.59764 0 761934 -325.59764 -325.59764 -0.001348857 0.00066697046 -0.0002780855 -0.004435456 -325.59764 0 Loop time of 0.847424 on 1 procs for 582 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.597306834 -325.597644261 -325.597644261 Force two-norm initial, final = 0.328433 5.666e-06 Force max component initial, final = 0.305039 5.54474e-06 Final line search alpha, max atom move = 1 5.54474e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70167 | 0.70167 | 0.70167 | 0.0 | 82.80 Neigh | 0.036769 | 0.036769 | 0.036769 | 0.0 | 4.34 Comm | 0.029043 | 0.029043 | 0.029043 | 0.0 | 3.43 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0011246 | 0.0011246 | 0.0011246 | 0.0 | 0.13 Other | | 0.07864 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761934 -325.59172 -325.59172 10.643209 -11.495629 -4.7427443 48.167999 -325.59172 0 762000 -325.59174 -325.59174 1.002279 1.5274786 0.97267756 0.50668088 -325.59174 0 762100 -325.59174 -325.59174 0.3837798 0.02335002 0.62107303 0.50691634 -325.59174 0 762200 -325.59174 -325.59174 0.44939064 0.12947716 0.69041007 0.52828467 -325.59174 0 762300 -325.59174 -325.59174 -0.68486938 -0.37247012 -0.76839822 -0.91373979 -325.59174 0 762400 -325.59174 -325.59174 -0.034905 0.00064242599 -0.024535489 -0.080821937 -325.59174 0 762500 -325.59174 -325.59174 -0.027883525 -0.1730501 0.0015077089 0.087891821 -325.59174 0 762600 -325.59174 -325.59174 0.0058207449 0.0011696448 0.0073816048 0.0089109852 -325.59174 0 762655 -325.59174 -325.59174 -0.002281375 -0.010537121 0.0073067332 -0.0036137373 -325.59174 0 Loop time of 1.00778 on 1 procs for 721 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.591716003 -325.591744782 -325.591744782 Force two-norm initial, final = 0.0667127 1.78985e-05 Force max component initial, final = 0.0602201 1.31739e-05 Final line search alpha, max atom move = 1 1.31739e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86883 | 0.86883 | 0.86883 | 0.0 | 86.21 Neigh | 0.0084777 | 0.0084777 | 0.0084777 | 0.0 | 0.84 Comm | 0.032926 | 0.032926 | 0.032926 | 0.0 | 3.27 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0013845 | 0.0013845 | 0.0013845 | 0.0 | 0.14 Other | | 0.09594 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762655 -325.60961 -325.60961 -32.11622 46.828014 2.1553833 -145.33206 -325.60961 0 762700 -325.60973 -325.60973 -10.659552 -29.329891 4.230802 -6.8795653 -325.60973 0 762800 -325.60974 -325.60974 0.060793954 -0.15642481 -0.86087032 1.199677 -325.60974 0 762900 -325.60974 -325.60974 -0.066292008 -0.060551352 -0.09933807 -0.038986602 -325.60974 0 762986 -325.60974 -325.60974 0.00011454221 -0.0019650309 0.0038902662 -0.0015816086 -325.60974 0 Loop time of 0.49777 on 1 procs for 331 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.609605986 -325.609738328 -325.609738328 Force two-norm initial, final = 0.197665 1.25805e-05 Force max component initial, final = 0.181698 4.86355e-06 Final line search alpha, max atom move = 1 4.86355e-06 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39958 | 0.39958 | 0.39958 | 0.0 | 80.27 Neigh | 0.035404 | 0.035404 | 0.035404 | 0.0 | 7.11 Comm | 0.017771 | 0.017771 | 0.017771 | 0.0 | 3.57 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.12 Other | | 0.04432 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 50 Dangerous builds = 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 : 762986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762986 -325.65088 -325.65088 -73.89136 103.0201 9.4092412 -334.10343 -325.65088 0 763000 -325.65141 -325.65141 81.976805 89.008765 70.824603 86.097046 -325.65141 0 763100 -325.65152 -325.65152 2.8685169 3.2982292 5.1412384 0.16608312 -325.65152 0 763200 -325.65152 -325.65152 0.11283956 0.11310878 0.032625526 0.19278438 -325.65152 0 763275 -325.65152 -325.65152 -0.063586325 -0.074330966 -0.05378412 -0.062643889 -325.65152 0 Loop time of 0.429813 on 1 procs for 289 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.650883695 -325.65152155 -325.65152155 Force two-norm initial, final = 0.45134 0.000139616 Force max component initial, final = 0.417686 9.29118e-05 Final line search alpha, max atom move = 1 9.29118e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3482 | 0.3482 | 0.3482 | 0.0 | 81.01 Neigh | 0.0268 | 0.0268 | 0.0268 | 0.0 | 6.24 Comm | 0.015369 | 0.015369 | 0.015369 | 0.0 | 3.58 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.13 Other | | 0.03882 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 38 Dangerous builds = 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 : 763275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763275 -325.71531 -325.71531 -114.26407 155.32089 17.604914 -515.718 -325.71531 0 763300 -325.71668 -325.71668 4.5966566 3.3584092 -10.336745 20.768306 -325.71668 0 763400 -325.71683 -325.71683 -2.3552782 -0.83709913 -8.6567071 2.4279717 -325.71683 0 763500 -325.71683 -325.71683 0.91397991 2.9572745 0.97396607 -1.1893008 -325.71683 0 763600 -325.71683 -325.71683 -0.018194545 0.17099191 -0.036455191 -0.18912036 -325.71683 0 763700 -325.71683 -325.71683 0.019551131 0.040749735 0.02557278 -0.007669122 -325.71683 0 763747 -325.71683 -325.71683 -0.0031925849 -0.0031189086 -0.011260008 0.0048011615 -325.71683 0 Loop time of 0.702909 on 1 procs for 472 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 = -325.715307825 -325.71682808 -325.71682808 Force two-norm initial, final = 0.695227 2.19087e-05 Force max component initial, final = 0.644664 1.40736e-05 Final line search alpha, max atom move = 1 1.40736e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56759 | 0.56759 | 0.56759 | 0.0 | 80.75 Neigh | 0.046608 | 0.046608 | 0.046608 | 0.0 | 6.63 Comm | 0.024891 | 0.024891 | 0.024891 | 0.0 | 3.54 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.13 Other | | 0.0628 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763747 -325.804 -325.804 -88.479842 286.97025 35.716458 -588.12624 -325.804 0 763800 -325.80624 -325.80624 -18.055259 -8.1641672 -49.05708 3.055471 -325.80624 0 763900 -325.80633 -325.80633 -0.62493354 0.16023896 -1.3142748 -0.72076476 -325.80633 0 764000 -325.80634 -325.80634 0.33005534 0.40628651 0.23542251 0.348457 -325.80634 0 764100 -325.80634 -325.80634 0.054152186 0.0062828373 -0.3942432 0.55041692 -325.80634 0 764200 -325.80634 -325.80634 0.0018768949 0.018665983 -0.011666242 -0.0013690559 -325.80634 0 764270 -325.80634 -325.80634 -2.8113052e-05 -0.00015318772 -5.6950435e-05 0.00012579899 -325.80634 0 Loop time of 0.815874 on 1 procs for 523 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.803999792 -325.806339494 -325.806339494 Force two-norm initial, final = 0.848379 4.52807e-07 Force max component initial, final = 0.735053 1.914e-07 Final line search alpha, max atom move = 1 1.914e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63112 | 0.63112 | 0.63112 | 0.0 | 77.36 Neigh | 0.082238 | 0.082238 | 0.082238 | 0.0 | 10.08 Comm | 0.030687 | 0.030687 | 0.030687 | 0.0 | 3.76 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.12 Other | | 0.07069 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764270 -325.91537 -325.91537 -127.19139 321.18384 47.291004 -750.049 -325.91537 0 764300 -325.91885 -325.91885 -7.4780168 3.5514604 -10.923353 -15.062158 -325.91885 0 764400 -325.91915 -325.91915 0.23542171 2.424177 2.5879419 -4.3058538 -325.91915 0 764500 -325.91916 -325.91916 -0.24195957 -0.31102319 -0.4259088 0.011053294 -325.91916 0 764600 -325.91916 -325.91916 0.039205888 0.015575045 -0.10570519 0.2077478 -325.91916 0 764700 -325.91916 -325.91916 -0.0021790846 0.00012926588 -0.0054009616 -0.001265558 -325.91916 0 764747 -325.91916 -325.91916 -0.002698847 -0.0043205845 0.0018530413 -0.0056289979 -325.91916 0 Loop time of 0.722549 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 = -325.91536725 -325.919161452 -325.919161452 Force two-norm initial, final = 1.0578 9.30907e-06 Force max component initial, final = 0.937283 7.03487e-06 Final line search alpha, max atom move = 1 7.03487e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57676 | 0.57676 | 0.57676 | 0.0 | 79.82 Neigh | 0.054888 | 0.054888 | 0.054888 | 0.0 | 7.60 Comm | 0.026047 | 0.026047 | 0.026047 | 0.0 | 3.60 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.13 Other | | 0.0638 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764747 -326.04752 -326.04752 -227.91108 257.48508 53.683472 -994.9018 -326.04752 0 764800 -326.05324 -326.05324 125.93031 213.74088 197.9809 -33.930836 -326.05324 0 764900 -326.05342 -326.05342 -0.24186778 -5.7899079 -0.62678349 5.691088 -326.05342 0 765000 -326.05343 -326.05343 0.83360198 -0.89159882 1.004507 2.3878978 -326.05343 0 765100 -326.05343 -326.05343 6.2083654e-05 0.0025137429 -0.0018686627 -0.00045882919 -326.05343 0 765200 -326.05343 -326.05343 4.6203606e-05 4.7167381e-05 4.9757865e-05 4.168557e-05 -326.05343 0 765300 -326.05343 -326.05343 3.7901685e-08 -2.8471805e-07 4.4015516e-07 -4.1732059e-08 -326.05343 0 765321 -326.05343 -326.05343 -2.0039797e-07 -2.4523517e-07 -2.5744897e-07 -9.8509759e-08 -326.05343 0 Loop time of 0.857966 on 1 procs for 574 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.047523435 -326.053425956 -326.053425956 Force two-norm initial, final = 1.32784 4.62322e-10 Force max component initial, final = 1.243 3.21566e-10 Final line search alpha, max atom move = 1 3.21566e-10 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68946 | 0.68946 | 0.68946 | 0.0 | 80.36 Neigh | 0.060443 | 0.060443 | 0.060443 | 0.0 | 7.04 Comm | 0.0305 | 0.0305 | 0.0305 | 0.0 | 3.55 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.13 Other | | 0.07631 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765321 -326.19797 -326.19797 -236.82816 307.79889 82.614962 -1100.8983 -326.19797 0 765400 -326.20532 -326.20532 30.754703 59.047891 7.9364037 25.279814 -326.20532 0 765500 -326.20546 -326.20546 -7.4184414 -14.510877 -6.8017667 -0.94268092 -326.20546 0 765600 -326.20546 -326.20546 -0.76485178 -1.5370655 -1.1173441 0.35985418 -326.20546 0 765700 -326.20546 -326.20546 0.018734566 -0.17097115 0.62900974 -0.40183488 -326.20546 0 765800 -326.20546 -326.20546 0.27108406 0.50953641 0.18667928 0.1170365 -326.20546 0 765900 -326.20546 -326.20546 0.098012796 -0.33849037 0.21000423 0.42252453 -326.20546 0 766000 -326.20546 -326.20546 0.44782594 0.7405533 0.16910824 0.43381628 -326.20546 0 766100 -326.20546 -326.20546 -0.00082124415 -0.06069305 0.0030411719 0.055188145 -326.20546 0 766132 -326.20546 -326.20546 0.0013244307 0.028131251 -0.0057365198 -0.018421439 -326.20546 0 Loop time of 1.20662 on 1 procs for 811 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 = -326.197968907 -326.205459881 -326.205459881 Force two-norm initial, final = 1.47887 4.27302e-05 Force max component initial, final = 1.37498 3.51162e-05 Final line search alpha, max atom move = 1 3.51162e-05 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97658 | 0.97658 | 0.97658 | 0.0 | 80.94 Neigh | 0.077137 | 0.077137 | 0.077137 | 0.0 | 6.39 Comm | 0.042475 | 0.042475 | 0.042475 | 0.0 | 3.52 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.0015471 | 0.0015471 | 0.0015471 | 0.0 | 0.13 Other | | 0.1086 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 109 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766132 -326.36428 -326.36428 -208.52168 406.00193 131.85084 -1163.4178 -326.36428 0 766200 -326.3725 -326.3725 -8.4462616 22.268034 -26.791317 -20.815502 -326.3725 0 766300 -326.37287 -326.37287 5.0416643 13.123522 0.17175717 1.8297134 -326.37287 0 766400 -326.37287 -326.37287 1.6676337 1.9787728 0.25833892 2.7657894 -326.37287 0 766500 -326.37288 -326.37288 -0.70052475 -1.9021077 -2.5051651 2.3056985 -326.37288 0 766600 -326.37288 -326.37288 -0.0034599414 -0.019206435 0.038485729 -0.029659118 -326.37288 0 766700 -326.37288 -326.37288 -0.0012613918 0.00091314815 -0.0025057065 -0.0021916171 -326.37288 0 766800 -326.37288 -326.37288 -0.00033558509 -0.00061260995 -0.00035234323 -4.1802097e-05 -326.37288 0 766900 -326.37288 -326.37288 5.4678137e-06 5.7741656e-06 5.1123114e-06 5.5169642e-06 -326.37288 0 766986 -326.37288 -326.37288 -1.9437176e-09 4.2187986e-09 -8.1697239e-09 -1.8802276e-09 -326.37288 0 Loop time of 1.28731 on 1 procs for 854 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.364280194 -326.372876296 -326.372876296 Force two-norm initial, final = 1.59754 1.40367e-11 Force max component initial, final = 1.45255 1.01976e-11 Final line search alpha, max atom move = 1 1.01976e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0436 | 1.0436 | 1.0436 | 0.0 | 81.07 Neigh | 0.080087 | 0.080087 | 0.080087 | 0.0 | 6.22 Comm | 0.046272 | 0.046272 | 0.046272 | 0.0 | 3.59 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.02 Modify | 0.0016475 | 0.0016475 | 0.0016475 | 0.0 | 0.13 Other | | 0.1154 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 114 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766986 -326.54035 -326.54035 -288.13065 239.3747 127.20534 -1230.972 -326.54035 0 767000 -326.54831 -326.54831 158.8392 218.18991 -104.40191 362.72961 -326.54831 0 767100 -326.55016 -326.55016 -29.296023 -50.306954 11.054468 -48.635582 -326.55016 0 767200 -326.55024 -326.55024 0.19448889 -0.49716715 0.35615422 0.7244796 -326.55024 0 767300 -326.55024 -326.55024 -1.5101849 -1.4580597 -1.4791617 -1.5933334 -326.55024 0 767400 -326.55024 -326.55024 0.13794505 0.10794845 0.083557816 0.22232889 -326.55024 0 767500 -326.55024 -326.55024 0.0098428326 -0.013250912 0.0025941314 0.040185278 -326.55024 0 767545 -326.55024 -326.55024 -0.0088224557 -0.004329539 -0.018113671 -0.0040241575 -326.55024 0 Loop time of 0.864613 on 1 procs for 559 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.540347402 -326.550238808 -326.550238808 Force two-norm initial, final = 1.63004 2.39826e-05 Force max component initial, final = 1.53643 2.26007e-05 Final line search alpha, max atom move = 1 2.26007e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6743 | 0.6743 | 0.6743 | 0.0 | 77.99 Neigh | 0.081679 | 0.081679 | 0.081679 | 0.0 | 9.45 Comm | 0.032273 | 0.032273 | 0.032273 | 0.0 | 3.73 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.13 Other | | 0.07509 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767545 -326.71952 -326.71952 -355.14802 100.80827 158.11725 -1324.3696 -326.71952 0 767600 -326.7296 -326.7296 -52.41493 -106.34328 -111.88894 60.987434 -326.7296 0 767700 -326.73046 -326.73046 17.827389 -4.7184314 12.724995 45.475604 -326.73046 0 767800 -326.73052 -326.73052 -1.4409918 -5.9335493 1.6908331 -0.080259144 -326.73052 0 767900 -326.73053 -326.73053 -0.27385476 -0.37697257 -0.32797345 -0.11661827 -326.73053 0 768000 -326.73053 -326.73053 -0.36971388 -0.44980035 -0.28510025 -0.37424103 -326.73053 0 768100 -326.73053 -326.73053 -0.0015062878 0.011016714 -0.0052788629 -0.010256714 -326.73053 0 768200 -326.73053 -326.73053 -1.759014e-05 6.8796001e-05 0.00025916726 -0.00038073368 -326.73053 0 768300 -326.73053 -326.73053 -5.8575589e-07 -5.0384561e-06 1.6000511e-06 1.6811373e-06 -326.73053 0 768327 -326.73053 -326.73053 -7.2692161e-09 -1.4128426e-08 -1.0591619e-08 2.9123965e-09 -326.73053 0 Loop time of 1.28466 on 1 procs for 782 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.719521581 -326.730530888 -326.730530888 Force two-norm initial, final = 1.7257 4.26342e-11 Force max component initial, final = 1.65237 1.76172e-11 Final line search alpha, max atom move = 1 1.76172e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94068 | 0.94068 | 0.94068 | 0.0 | 73.22 Neigh | 0.18619 | 0.18619 | 0.18619 | 0.0 | 14.49 Comm | 0.050828 | 0.050828 | 0.050828 | 0.0 | 3.96 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.0014882 | 0.0014882 | 0.0014882 | 0.0 | 0.12 Other | | 0.1052 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 266 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768327 -326.89676 -326.89676 -381.25622 -58.048482 201.04899 -1286.7692 -326.89676 0 768400 -326.90703 -326.90703 16.293058 19.919494 36.516436 -7.5567565 -326.90703 0 768500 -326.90733 -326.90733 -5.599887 -2.3798498 -8.4034448 -6.0163665 -326.90733 0 768600 -326.90734 -326.90734 -0.18725668 -1.7639635 0.79199562 0.41019786 -326.90734 0 768700 -326.90734 -326.90734 0.41862287 0.66435526 0.72660459 -0.13509123 -326.90734 0 768800 -326.90734 -326.90734 0.030798757 -0.068043461 0.27488207 -0.11444234 -326.90734 0 768900 -326.90734 -326.90734 0.036677798 0.061446234 -0.0021813753 0.050768537 -326.90734 0 768901 -326.90734 -326.90734 -0.024941316 -0.01465849 -0.039588177 -0.020577281 -326.90734 0 Loop time of 0.880761 on 1 procs for 574 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 = -326.89676107 -326.907338724 -326.907338724 Force two-norm initial, final = 1.68173 7.92648e-05 Force max component initial, final = 1.60476 4.93458e-05 Final line search alpha, max atom move = 1 4.93458e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69084 | 0.69084 | 0.69084 | 0.0 | 78.44 Neigh | 0.080003 | 0.080003 | 0.080003 | 0.0 | 9.08 Comm | 0.032282 | 0.032282 | 0.032282 | 0.0 | 3.67 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.13 Other | | 0.07637 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 114 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768901 -327.06318 -327.06318 -294.96257 -71.256633 263.41112 -1077.0422 -327.06318 0 769000 -327.07129 -327.07129 2.3392049 1.2863219 1.7352452 3.9960476 -327.07129 0 769100 -327.0713 -327.0713 0.1861665 -0.55172964 1.8823108 -0.77208164 -327.0713 0 769200 -327.0713 -327.0713 0.0074435181 -0.10459476 -0.00095551773 0.12788083 -327.0713 0 769300 -327.0713 -327.0713 0.00014110758 7.7225228e-06 -0.00015215029 0.00056775052 -327.0713 0 769400 -327.0713 -327.0713 1.2154769e-05 2.3414367e-05 3.5810957e-07 1.269183e-05 -327.0713 0 769466 -327.0713 -327.0713 -1.4209404e-08 -2.0544786e-07 1.9210175e-07 -2.9282099e-08 -327.0713 0 Loop time of 0.817015 on 1 procs for 565 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.063184517 -327.07129579 -327.07129579 Force two-norm initial, final = 1.43762 3.58393e-10 Force max component initial, final = 1.34261 2.56008e-10 Final line search alpha, max atom move = 1 2.56008e-10 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67948 | 0.67948 | 0.67948 | 0.0 | 83.17 Neigh | 0.033561 | 0.033561 | 0.033561 | 0.0 | 4.11 Comm | 0.027789 | 0.027789 | 0.027789 | 0.0 | 3.40 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.13 Other | | 0.07497 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769466 -327.20265 -327.20265 -217.96245 -99.880063 325.44136 -879.44864 -327.20265 0 769500 -327.20785 -327.20785 -8.3483076 22.429991 13.041296 -60.51621 -327.20785 0 769600 -327.20819 -327.20819 -0.11387566 17.858001 -7.0679529 -11.131675 -327.20819 0 769700 -327.20821 -327.20821 -1.0976277 -1.6917551 0.17291056 -1.7740384 -327.20821 0 769800 -327.20821 -327.20821 -0.46281572 0.095762776 -0.83987323 -0.64433672 -327.20821 0 769900 -327.20821 -327.20821 0.0029027904 0.0215878 0.027654404 -0.040533832 -327.20821 0 770000 -327.20821 -327.20821 -0.00035673252 -0.00037584688 -0.00033689384 -0.00035745683 -327.20821 0 770049 -327.20821 -327.20821 -1.0759614e-05 -1.3309848e-05 -8.512274e-06 -1.0456719e-05 -327.20821 0 Loop time of 0.892646 on 1 procs for 583 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.202652747 -327.208207961 -327.208207961 Force two-norm initial, final = 1.21761 4.27687e-08 Force max component initial, final = 1.09593 1.65822e-08 Final line search alpha, max atom move = 1 1.65822e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70372 | 0.70372 | 0.70372 | 0.0 | 78.83 Neigh | 0.077165 | 0.077165 | 0.077165 | 0.0 | 8.64 Comm | 0.032554 | 0.032554 | 0.032554 | 0.0 | 3.65 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.12 Other | | 0.07793 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 110 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770049 -327.30577 -327.30577 -160.43552 -217.47768 380.94124 -644.77012 -327.30577 0 770100 -327.30872 -327.30872 9.3641346 -1.4283974 13.218228 16.302573 -327.30872 0 770200 -327.30887 -327.30887 1.3997955 -7.5875623 4.6346966 7.1522522 -327.30887 0 770300 -327.30887 -327.30887 -0.056919936 -0.98950747 0.20842854 0.61031912 -327.30887 0 770400 -327.30887 -327.30887 0.3914165 0.29370978 0.65095085 0.22958888 -327.30887 0 770500 -327.30887 -327.30887 -0.27134804 -0.1973654 -0.41048664 -0.20619209 -327.30887 0 770600 -327.30887 -327.30887 0.027993146 0.050958513 0.0087543734 0.02426655 -327.30887 0 770677 -327.30887 -327.30887 -0.00014880574 -0.00010331194 0.0011341049 -0.0014772102 -327.30887 0 Loop time of 0.932822 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.3057714 -327.308873863 -327.308873863 Force two-norm initial, final = 1.00001 2.33015e-06 Force max component initial, final = 0.803294 1.84068e-06 Final line search alpha, max atom move = 1 1.84068e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75695 | 0.75695 | 0.75695 | 0.0 | 81.15 Neigh | 0.057675 | 0.057675 | 0.057675 | 0.0 | 6.18 Comm | 0.032939 | 0.032939 | 0.032939 | 0.0 | 3.53 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 0.13 Other | | 0.08392 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770677 -327.36786 -327.36786 -79.443036 -285.57563 427.15675 -379.91022 -327.36786 0 770700 -327.36893 -327.36893 41.629546 -14.611014 12.454908 127.04474 -327.36893 0 770800 -327.36906 -327.36906 -0.92885111 -0.85270416 -1.3142902 -0.61955899 -327.36906 0 770900 -327.36906 -327.36906 -0.35767195 0.72945572 -0.37557645 -1.4268951 -327.36906 0 771000 -327.36906 -327.36906 -0.28723195 0.10245151 -0.79013906 -0.1740083 -327.36906 0 771100 -327.36906 -327.36906 -0.35874084 -0.0274886 -1.2747529 0.22601901 -327.36906 0 771200 -327.36906 -327.36906 0.0080266965 -0.10089786 0.071925359 0.053052594 -327.36906 0 771300 -327.36906 -327.36906 0.0039069775 0.0042907384 0.003790817 0.0036393769 -327.36906 0 771400 -327.36906 -327.36906 -0.0037733748 -0.0038714273 -0.0030396784 -0.0044090187 -327.36906 0 771500 -327.36906 -327.36906 -1.4388702e-09 3.6900245e-10 2.698798e-09 -7.384411e-09 -327.36906 0 771559 -327.36906 -327.36906 1.0899345e-08 1.246958e-08 9.7674537e-09 1.0461002e-08 -327.36906 0 Loop time of 1.2781 on 1 procs for 882 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.367855835 -327.36906353 -327.36906353 Force two-norm initial, final = 0.808693 3.27447e-11 Force max component initial, final = 0.532089 1.55346e-11 Final line search alpha, max atom move = 1 1.55346e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.068 | 1.068 | 1.068 | 0.0 | 83.56 Neigh | 0.046767 | 0.046767 | 0.046767 | 0.0 | 3.66 Comm | 0.043569 | 0.043569 | 0.043569 | 0.0 | 3.41 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.03 Modify | 0.0017195 | 0.0017195 | 0.0017195 | 0.0 | 0.13 Other | | 0.1177 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 66 Dangerous builds = 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 : 771559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771559 -327.38989 -327.38989 -17.219532 -381.27609 456.68304 -127.06555 -327.38989 0 771600 -327.39018 -327.39018 -8.9859234 -2.4176419 -11.477841 -13.062287 -327.39018 0 771700 -327.3902 -327.3902 0.38103499 0.26744009 0.34574146 0.52992343 -327.3902 0 771800 -327.3902 -327.3902 0.05848561 -0.30380069 1.1383888 -0.65913129 -327.3902 0 771900 -327.3902 -327.3902 -0.0060599445 -0.021862266 -0.043061709 0.046744142 -327.3902 0 771979 -327.3902 -327.3902 0.0013984882 0.0016401401 0.0012723613 0.0012829633 -327.3902 0 Loop time of 0.628513 on 1 procs for 420 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 = -327.389886912 -327.390197935 -327.390197935 Force two-norm initial, final = 0.759522 4.8997e-06 Force max component initial, final = 0.568822 2.04344e-06 Final line search alpha, max atom move = 1 2.04344e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5097 | 0.5097 | 0.5097 | 0.0 | 81.10 Neigh | 0.039327 | 0.039327 | 0.039327 | 0.0 | 6.26 Comm | 0.022151 | 0.022151 | 0.022151 | 0.0 | 3.52 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.13 Other | | 0.05638 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 54 Dangerous builds = 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 : 771979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771979 -327.37652 -327.37652 22.751743 -482.6136 464.82588 86.042947 -327.37652 0 772000 -327.37679 -327.37679 -4.6536922 4.0373407 8.569891 -26.568308 -327.37679 0 772100 -327.3768 -327.3768 0.58772671 3.5039782 1.3990822 -3.1398803 -327.3768 0 772200 -327.3768 -327.3768 -0.16802526 0.2521558 -0.67809257 -0.078139006 -327.3768 0 772300 -327.3768 -327.3768 -0.0057910699 -0.014273343 0.024947972 -0.028047838 -327.3768 0 772400 -327.3768 -327.3768 -8.4298881e-05 -7.2772429e-05 -9.5788716e-05 -8.4335498e-05 -327.3768 0 772500 -327.3768 -327.3768 -1.1239215e-08 -2.3344577e-09 8.8777219e-09 -4.0260909e-08 -327.3768 0 772526 -327.3768 -327.3768 -5.8083366e-09 -7.5157015e-09 -5.1971589e-09 -4.7121493e-09 -327.3768 0 Loop time of 0.774874 on 1 procs for 547 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.376515235 -327.376798017 -327.376798017 Force two-norm initial, final = 0.842282 2.00521e-11 Force max component initial, final = 0.60111 9.36466e-12 Final line search alpha, max atom move = 1 9.36466e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66093 | 0.66093 | 0.66093 | 0.0 | 85.29 Neigh | 0.014137 | 0.014137 | 0.014137 | 0.0 | 1.82 Comm | 0.025591 | 0.025591 | 0.025591 | 0.0 | 3.30 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 0.14 Other | | 0.07299 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 20 Dangerous builds = 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 : 772526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772526 -327.3372 -327.3372 48.991549 -511.36918 415.199 243.14482 -327.3372 0 772600 -327.33779 -327.33779 3.7687563 12.413404 3.7908011 -4.8979366 -327.33779 0 772700 -327.33781 -327.33781 -0.67217911 -0.81094782 -0.80918453 -0.39640496 -327.33781 0 772800 -327.33781 -327.33781 -0.48578263 -0.72585408 -0.6951814 -0.036312414 -327.33781 0 772900 -327.33781 -327.33781 -0.064237437 0.31258474 -0.13570186 -0.36959519 -327.33781 0 773000 -327.33781 -327.33781 -0.0022796701 0.065506266 0.1064553 -0.17880057 -327.33781 0 773078 -327.33781 -327.33781 6.1402116e-05 0.00079645671 2.2275157e-05 -0.00063452552 -327.33781 0 Loop time of 0.868754 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.337197043 -327.337810088 -327.337810088 Force two-norm initial, final = 0.879224 2.58741e-06 Force max component initial, final = 0.636939 9.9245e-07 Final line search alpha, max atom move = 1 9.9245e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66657 | 0.66657 | 0.66657 | 0.0 | 76.73 Neigh | 0.094747 | 0.094747 | 0.094747 | 0.0 | 10.91 Comm | 0.032498 | 0.032498 | 0.032498 | 0.0 | 3.74 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.12 Other | | 0.07373 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 134 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773078 -327.28302 -327.28302 57.695065 -503.34872 341.38076 335.05315 -327.28302 0 773100 -327.28387 -327.28387 26.64235 -4.3418222 68.42143 15.847441 -327.28387 0 773200 -327.28395 -327.28395 1.4157569 2.2909509 1.4764502 0.47986955 -327.28395 0 773300 -327.28395 -327.28395 0.72323557 0.78570992 0.73381709 0.65017969 -327.28395 0 773400 -327.28395 -327.28395 0.021438336 0.10394047 0.084059126 -0.12368459 -327.28395 0 773433 -327.28395 -327.28395 0.035550271 0.045982089 0.047128875 0.013539848 -327.28395 0 Loop time of 0.535191 on 1 procs for 355 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.283017627 -327.283946233 -327.283946233 Force two-norm initial, final = 0.873659 9.16377e-05 Force max component initial, final = 0.626979 5.86939e-05 Final line search alpha, max atom move = 1 5.86939e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42841 | 0.42841 | 0.42841 | 0.0 | 80.05 Neigh | 0.039549 | 0.039549 | 0.039549 | 0.0 | 7.39 Comm | 0.019085 | 0.019085 | 0.019085 | 0.0 | 3.57 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.13 Other | | 0.04739 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 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 : 773433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773433 -327.22397 -327.22397 84.062826 -444.60394 320.99359 375.79883 -327.22397 0 773500 -327.22503 -327.22503 3.7347541 11.450587 18.366552 -18.612877 -327.22503 0 773600 -327.22504 -327.22504 1.0031664 -0.20070879 -0.59191105 3.8021191 -327.22504 0 773700 -327.22504 -327.22504 1.3565297 2.3471055 2.3158168 -0.59333307 -327.22504 0 773800 -327.22504 -327.22504 -1.2811831 -1.6568975 -1.2253043 -0.96134757 -327.22504 0 773900 -327.22504 -327.22504 -0.12411154 -0.19920337 -0.026098233 -0.14703302 -327.22504 0 774000 -327.22504 -327.22504 0.0015461779 0.0029378717 0.0012238572 0.00047680476 -327.22504 0 774007 -327.22504 -327.22504 -0.0024126213 -0.0036484326 -0.0028825169 -0.00070691438 -327.22504 0 Loop time of 0.860033 on 1 procs for 574 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 = -327.223969875 -327.225042575 -327.225042575 Force two-norm initial, final = 0.839391 9.00332e-06 Force max component initial, final = 0.553837 4.54655e-06 Final line search alpha, max atom move = 1 4.54655e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69385 | 0.69385 | 0.69385 | 0.0 | 80.68 Neigh | 0.057878 | 0.057878 | 0.057878 | 0.0 | 6.73 Comm | 0.030475 | 0.030475 | 0.030475 | 0.0 | 3.54 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.13 Other | | 0.07654 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774007 -327.16787 -327.16787 97.461799 -362.58672 292.43105 362.54107 -327.16787 0 774100 -327.16881 -327.16881 -6.5734974 -3.7880982 -17.037612 1.1052183 -327.16881 0 774200 -327.16882 -327.16882 -3.3788302 0.38492957 -5.8817774 -4.6396428 -327.16882 0 774300 -327.16883 -327.16883 -0.17302372 0.27875091 -0.60951073 -0.18831133 -327.16883 0 774400 -327.16883 -327.16883 -0.00072324096 0.0019346767 0.0057911132 -0.0098955128 -327.16883 0 774477 -327.16883 -327.16883 2.1613419e-05 -8.6405101e-06 2.2969912e-05 5.0510856e-05 -327.16883 0 Loop time of 0.728196 on 1 procs for 470 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 = -327.167871017 -327.168826451 -327.168826451 Force two-norm initial, final = 0.746992 2.52624e-07 Force max component initial, final = 0.451707 6.29215e-08 Final line search alpha, max atom move = 1 6.29215e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56905 | 0.56905 | 0.56905 | 0.0 | 78.15 Neigh | 0.06792 | 0.06792 | 0.06792 | 0.0 | 9.33 Comm | 0.026938 | 0.026938 | 0.026938 | 0.0 | 3.70 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.13 Other | | 0.06324 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774477 -327.12074 -327.12074 83.415135 -273.08315 222.24259 301.08597 -327.12074 0 774500 -327.12132 -327.12132 26.40948 97.459246 -21.168697 2.937892 -327.12132 0 774600 -327.12138 -327.12138 1.9417815 1.8118847 1.7033129 2.3101469 -327.12138 0 774700 -327.12138 -327.12138 -0.38264302 -0.076088398 -0.59954323 -0.47229742 -327.12138 0 774800 -327.12138 -327.12138 0.21253324 0.057364164 0.35985108 0.22038447 -327.12138 0 774900 -327.12139 -327.12139 0.0018799078 -0.0013996915 0.0011582968 0.0058811182 -327.12139 0 775000 -327.12139 -327.12139 0.00016308537 0.00010872524 0.00018660125 0.00019392962 -327.12139 0 775018 -327.12139 -327.12139 1.2600009e-05 1.1686379e-05 8.7559609e-06 1.7357688e-05 -327.12139 0 Loop time of 0.789869 on 1 procs for 541 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 = -327.120744564 -327.121385013 -327.121385013 Force two-norm initial, final = 0.587228 1.83972e-07 Force max component initial, final = 0.375127 4.50963e-08 Final line search alpha, max atom move = 1 4.50963e-08 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65238 | 0.65238 | 0.65238 | 0.0 | 82.59 Neigh | 0.036705 | 0.036705 | 0.036705 | 0.0 | 4.65 Comm | 0.027162 | 0.027162 | 0.027162 | 0.0 | 3.44 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.13 Other | | 0.07241 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 52 Dangerous builds = 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 : 775018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775018 -327.08702 -327.08702 78.153657 -148.81421 167.37954 215.89564 -327.08702 0 775100 -327.08733 -327.08733 -1.8236742 -5.788933 -0.18196316 0.49987355 -327.08733 0 775200 -327.08734 -327.08734 0.72627153 0.047388328 -0.25177428 2.3832005 -327.08734 0 775300 -327.08734 -327.08734 0.17677937 0.11918931 0.23257832 0.17857047 -327.08734 0 775400 -327.08734 -327.08734 -0.051787787 -0.068391294 -0.04117802 -0.045794048 -327.08734 0 775500 -327.08734 -327.08734 7.4004878e-05 -2.1718026e-05 6.4394687e-05 0.00017933797 -327.08734 0 775600 -327.08734 -327.08734 7.175663e-06 2.1980698e-05 -1.8468521e-05 1.8014813e-05 -327.08734 0 775632 -327.08734 -327.08734 8.1245162e-08 9.9028137e-07 -2.1237277e-06 1.3771818e-06 -327.08734 0 Loop time of 0.885795 on 1 procs for 614 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 = -327.08701916 -327.087337591 -327.087337591 Force two-norm initial, final = 0.395058 3.50413e-09 Force max component initial, final = 0.26901 2.6462e-09 Final line search alpha, max atom move = 1 2.6462e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74168 | 0.74168 | 0.74168 | 0.0 | 83.73 Neigh | 0.02677 | 0.02677 | 0.02677 | 0.0 | 3.02 Comm | 0.02966 | 0.02966 | 0.02966 | 0.0 | 3.35 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.03 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.13 Other | | 0.08627 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 775632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775632 -327.07134 -327.07134 148.27567 74.767428 159.40599 210.6536 -327.07134 0 775700 -327.07153 -327.07153 2.1733706 -5.3913281 15.652572 -3.7411318 -327.07153 0 775800 -327.07154 -327.07154 1.2565223 1.6011898 0.903167 1.2652101 -327.07154 0 775900 -327.07154 -327.07154 -0.14205996 0.31483093 -0.21840799 -0.52260281 -327.07154 0 776000 -327.07154 -327.07154 0.18177245 -0.24115586 0.80907057 -0.022597359 -327.07154 0 776073 -327.07154 -327.07154 -0.016905826 -0.01282416 -0.024006305 -0.013887012 -327.07154 0 Loop time of 0.642207 on 1 procs for 441 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.071339951 -327.071539459 -327.071539459 Force two-norm initial, final = 0.345758 5.03866e-05 Force max component initial, final = 0.2625 2.99178e-05 Final line search alpha, max atom move = 1 2.99178e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53142 | 0.53142 | 0.53142 | 0.0 | 82.75 Neigh | 0.028249 | 0.028249 | 0.028249 | 0.0 | 4.40 Comm | 0.022662 | 0.022662 | 0.022662 | 0.0 | 3.53 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.13 Other | | 0.05891 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 40 Dangerous builds = 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 : 776073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776073 -327.07477 -327.07477 47.118257 76.371231 1.1783645 63.805174 -327.07477 0 776100 -327.07483 -327.07483 9.1214067 -3.3691568 26.326642 4.406735 -327.07483 0 776200 -327.07484 -327.07484 -1.4916472 -2.7920023 -0.9702148 -0.71272457 -327.07484 0 776300 -327.07485 -327.07485 0.95639268 -0.081830127 1.4334822 1.517526 -327.07485 0 776400 -327.07485 -327.07485 1.0517692 1.6742274 1.2091306 0.27194972 -327.07485 0 776500 -327.07485 -327.07485 0.01292799 0.01557847 -0.043891164 0.067096663 -327.07485 0 776600 -327.07485 -327.07485 0.009122711 0.004690799 0.017645461 0.005031873 -327.07485 0 776700 -327.07485 -327.07485 0.00016346726 8.1736827e-05 0.00093277491 -0.00052410995 -327.07485 0 776800 -327.07485 -327.07485 1.2651084e-06 -4.3149355e-05 4.818599e-05 -1.2413097e-06 -327.07485 0 776870 -327.07485 -327.07485 -7.562382e-08 -8.9760326e-08 -3.52646e-08 -1.0184653e-07 -327.07485 0 Loop time of 1.13043 on 1 procs for 797 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 = -327.074767091 -327.07484768 -327.07484768 Force two-norm initial, final = 0.126964 1.74977e-10 Force max component initial, final = 0.0951817 1.26934e-10 Final line search alpha, max atom move = 1 1.26934e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95938 | 0.95938 | 0.95938 | 0.0 | 84.87 Neigh | 0.022452 | 0.022452 | 0.022452 | 0.0 | 1.99 Comm | 0.037504 | 0.037504 | 0.037504 | 0.0 | 3.32 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.0015476 | 0.0015476 | 0.0015476 | 0.0 | 0.14 Other | | 0.1093 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 776870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776870 -327.09697 -327.09697 -87.623779 52.318517 -153.87689 -161.31296 -327.09697 0 776900 -327.09715 -327.09715 -1.9336334 -0.94468853 -11.11309 6.2568784 -327.09715 0 777000 -327.09716 -327.09716 -0.57354648 -1.0581617 1.8910523 -2.5535301 -327.09716 0 777100 -327.09716 -327.09716 0.59992048 -0.27914686 0.85264703 1.2262613 -327.09716 0 777200 -327.09716 -327.09716 -0.084993229 0.040322999 -0.14949783 -0.14580486 -327.09716 0 777300 -327.09716 -327.09716 -0.0047654292 0.044430356 -0.02941722 -0.029309424 -327.09716 0 777400 -327.09716 -327.09716 -0.00014597338 -9.1181623e-05 1.7490109e-05 -0.00036422863 -327.09716 0 777442 -327.09716 -327.09716 -0.00070382528 -0.0006677463 -0.00067661475 -0.00076711479 -327.09716 0 Loop time of 0.818356 on 1 procs for 572 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 = -327.096969565 -327.097159713 -327.097159713 Force two-norm initial, final = 0.291555 1.53057e-06 Force max component initial, final = 0.201054 9.56079e-07 Final line search alpha, max atom move = 1 9.56079e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68929 | 0.68929 | 0.68929 | 0.0 | 84.23 Neigh | 0.023312 | 0.023312 | 0.023312 | 0.0 | 2.85 Comm | 0.02776 | 0.02776 | 0.02776 | 0.0 | 3.39 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.14 Other | | 0.07671 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 33 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 : 777442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777442 -327.13415 -327.13415 -61.656406 223.4986 -169.06398 -239.40384 -327.13415 0 777500 -327.13456 -327.13456 -4.8740328 -11.011196 -4.26396 0.65305789 -327.13456 0 777600 -327.13458 -327.13458 2.6451844 -1.4517179 1.9728824 7.4143886 -327.13458 0 777700 -327.13458 -327.13458 0.17695373 0.37902284 -0.27987411 0.43171245 -327.13458 0 777800 -327.13459 -327.13459 -0.12209365 -0.071442181 -0.15326656 -0.1415722 -327.13459 0 777900 -327.13459 -327.13459 -0.060093358 -0.07522729 -0.063479482 -0.041573302 -327.13459 0 778000 -327.13459 -327.13459 -0.015358523 0.0003125833 -0.029519099 -0.016869052 -327.13459 0 778100 -327.13459 -327.13459 -0.00906877 -0.009276923 -0.0090565436 -0.0088728435 -327.13459 0 778113 -327.13459 -327.13459 0.0048471175 0.0045318567 -0.0057147602 0.015724256 -327.13459 0 Loop time of 0.988666 on 1 procs for 671 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.134150216 -327.134585122 -327.134585122 Force two-norm initial, final = 0.467843 2.19613e-05 Force max component initial, final = 0.298357 1.95973e-05 Final line search alpha, max atom move = 1 1.95973e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80545 | 0.80545 | 0.80545 | 0.0 | 81.47 Neigh | 0.056315 | 0.056315 | 0.056315 | 0.0 | 5.70 Comm | 0.034846 | 0.034846 | 0.034846 | 0.0 | 3.52 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.0013099 | 0.0013099 | 0.0013099 | 0.0 | 0.13 Other | | 0.09055 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 80 Dangerous builds = 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 : 778113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778113 -327.18184 -327.18184 -77.960209 313.45517 -236.83752 -310.49828 -327.18184 0 778200 -327.18258 -327.18258 2.2163006 4.7860425 -9.8016427 11.664502 -327.18258 0 778300 -327.18259 -327.18259 -1.8619289 -1.9007527 -2.1653603 -1.5196736 -327.18259 0 778400 -327.18259 -327.18259 -0.68350769 -1.6096812 -0.68176759 0.2409257 -327.18259 0 778500 -327.18259 -327.18259 0.0042614959 0.027604591 -0.046794409 0.031974305 -327.18259 0 778600 -327.18259 -327.18259 -0.0053039362 0.0050795118 -0.0069238235 -0.014067497 -327.18259 0 778700 -327.18259 -327.18259 -1.6561598e-05 1.8024071e-05 -7.1880857e-05 4.1719918e-06 -327.18259 0 778796 -327.18259 -327.18259 -1.3277923e-06 4.3623105e-05 -1.7296025e-06 -4.587688e-05 -327.18259 0 Loop time of 1.0065 on 1 procs for 683 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.181839433 -327.182589438 -327.182589438 Force two-norm initial, final = 0.634644 7.92282e-08 Force max component initial, final = 0.390618 5.71742e-08 Final line search alpha, max atom move = 1 5.71742e-08 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82211 | 0.82211 | 0.82211 | 0.0 | 81.68 Neigh | 0.056278 | 0.056278 | 0.056278 | 0.0 | 5.59 Comm | 0.035279 | 0.035279 | 0.035279 | 0.0 | 3.51 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 0.13 Other | | 0.09133 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 778796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778796 -327.23493 -327.23493 -68.456849 399.51826 -264.22174 -340.66706 -327.23493 0 778800 -327.23545 -327.23545 202.67707 175.86297 -6.7936905 438.96194 -327.23545 0 778900 -327.23586 -327.23586 -0.7510222 4.2843765 -5.8256562 -0.71178688 -327.23586 0 779000 -327.23587 -327.23587 -0.92290628 -1.1903179 -2.1973465 0.6189456 -327.23587 0 779100 -327.23587 -327.23587 -0.24667684 -0.78457408 -0.47838498 0.52292852 -327.23587 0 779200 -327.23587 -327.23587 -0.0040085036 0.0011357839 -0.015060511 0.0018992164 -327.23587 0 779300 -327.23587 -327.23587 0.0017164121 0.00071906996 0.0030405104 0.0013896561 -327.23587 0 779400 -327.23587 -327.23587 -0.00036603634 -0.00063705904 2.983422e-05 -0.00049088419 -327.23587 0 779500 -327.23587 -327.23587 -6.1743429e-06 -1.3680623e-05 -2.9639271e-05 2.4796864e-05 -327.23587 0 779581 -327.23587 -327.23587 9.3002973e-09 6.8382657e-09 6.9929096e-09 1.4069717e-08 -327.23587 0 Loop time of 1.14827 on 1 procs for 785 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 = -327.234929071 -327.2358687 -327.2358687 Force two-norm initial, final = 0.743478 3.26144e-11 Force max component initial, final = 0.497826 1.75335e-11 Final line search alpha, max atom move = 1 1.75335e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94263 | 0.94263 | 0.94263 | 0.0 | 82.09 Neigh | 0.059148 | 0.059148 | 0.059148 | 0.0 | 5.15 Comm | 0.039989 | 0.039989 | 0.039989 | 0.0 | 3.48 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.001518 | 0.001518 | 0.001518 | 0.0 | 0.13 Other | | 0.1047 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779581 -327.28696 -327.28696 -82.640181 452.2014 -326.83077 -373.29118 -327.28696 0 779600 -327.2879 -327.2879 -23.281822 -4.9492142 -33.304412 -31.591839 -327.2879 0 779700 -327.28803 -327.28803 5.2339632 5.3393051 -7.9134163 18.276001 -327.28803 0 779800 -327.28804 -327.28804 1.3607517 1.0432621 0.67050203 2.3684909 -327.28804 0 779900 -327.28804 -327.28804 -0.55701174 -0.78470465 -0.82763203 -0.058698534 -327.28804 0 780000 -327.28804 -327.28804 0.094928447 -0.099567462 -0.0020190639 0.38637187 -327.28804 0 780100 -327.28804 -327.28804 -0.097633744 -0.1341261 -0.28612417 0.12734903 -327.28804 0 780200 -327.28804 -327.28804 -0.022441574 -0.017938485 -0.01462042 -0.034765816 -327.28804 0 780300 -327.28804 -327.28804 -0.0043983528 -0.0019658067 -0.0071143943 -0.0041148574 -327.28804 0 780400 -327.28804 -327.28804 -2.6333129e-05 -0.00018120373 0.00010907984 -6.8754997e-06 -327.28804 0 780500 -327.28804 -327.28804 -6.072771e-06 -3.5322697e-06 -4.3198987e-06 -1.0366145e-05 -327.28804 0 780585 -327.28804 -327.28804 -1.9485475e-08 -5.502762e-08 -2.6528415e-08 2.3099611e-08 -327.28804 0 Loop time of 1.44924 on 1 procs for 1004 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.286964859 -327.288042213 -327.288042213 Force two-norm initial, final = 0.846178 8.31126e-11 Force max component initial, final = 0.563432 6.85341e-11 Final line search alpha, max atom move = 1 6.85341e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2005 | 1.2005 | 1.2005 | 0.0 | 82.84 Neigh | 0.063433 | 0.063433 | 0.063433 | 0.0 | 4.38 Comm | 0.049938 | 0.049938 | 0.049938 | 0.0 | 3.45 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.02 Modify | 0.0019259 | 0.0019259 | 0.0019259 | 0.0 | 0.13 Other | | 0.1332 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780585 -327.33064 -327.33064 -136.56742 417.64607 -419.34834 -407.99998 -327.33064 0 780600 -327.33152 -327.33152 -16.537196 -33.089666 26.178542 -42.700465 -327.33152 0 780700 -327.33168 -327.33168 -1.7940685 -2.0404248 -0.35906713 -2.9827135 -327.33168 0 780800 -327.33169 -327.33169 -0.0017591016 -0.44433549 0.24770841 0.19134977 -327.33169 0 780900 -327.33169 -327.33169 -0.0016422105 0.0075832958 -0.016295264 0.0037853369 -327.33169 0 781000 -327.33169 -327.33169 4.4200854e-06 -0.00017789322 7.0550784e-05 0.00012060269 -327.33169 0 781100 -327.33169 -327.33169 -1.2387426e-07 -1.110147e-07 -1.2440785e-07 -1.3620023e-07 -327.33169 0 781168 -327.33169 -327.33169 -9.3618508e-09 -9.0426097e-09 -1.4048128e-08 -4.9948148e-09 -327.33169 0 Loop time of 0.87607 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 = -327.330640385 -327.331686273 -327.331686273 Force two-norm initial, final = 0.902991 2.17823e-11 Force max component initial, final = 0.522445 1.75043e-11 Final line search alpha, max atom move = 1 1.75043e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71287 | 0.71287 | 0.71287 | 0.0 | 81.37 Neigh | 0.05188 | 0.05188 | 0.05188 | 0.0 | 5.92 Comm | 0.031377 | 0.031377 | 0.031377 | 0.0 | 3.58 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.13 Other | | 0.0786 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781168 -327.35653 -327.35653 -108.07307 415.99876 -486.05399 -254.16396 -327.35653 0 781200 -327.35708 -327.35708 -5.5613386 -15.97979 23.031498 -23.735724 -327.35708 0 781300 -327.35712 -327.35712 -1.1625481 -2.2274145 -0.48115601 -0.77907362 -327.35712 0 781400 -327.35712 -327.35712 -0.80565013 1.0704755 -3.2735788 -0.21384712 -327.35712 0 781500 -327.35712 -327.35712 0.27749122 2.3161541 1.1160849 -2.5997653 -327.35712 0 781600 -327.35712 -327.35712 0.01376754 0.029828787 -0.024275846 0.035749679 -327.35712 0 781700 -327.35712 -327.35712 0.00037153442 0.00080364838 0.0014786966 -0.0011677417 -327.35712 0 781755 -327.35712 -327.35712 0.0001669288 0.0010041976 0.00022661067 -0.00073002184 -327.35712 0 Loop time of 0.846376 on 1 procs for 587 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.356531021 -327.357123856 -327.357123856 Force two-norm initial, final = 0.860766 1.58802e-06 Force max component initial, final = 0.605468 1.25035e-06 Final line search alpha, max atom move = 1 1.25035e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7016 | 0.7016 | 0.7016 | 0.0 | 82.89 Neigh | 0.036443 | 0.036443 | 0.036443 | 0.0 | 4.31 Comm | 0.029104 | 0.029104 | 0.029104 | 0.0 | 3.44 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 0.13 Other | | 0.07792 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781755 -327.35312 -327.35312 40.465304 508.30161 -459.11561 72.209913 -327.35312 0 781800 -327.35341 -327.35341 -33.195206 -28.795617 -32.564482 -38.22552 -327.35341 0 781900 -327.35341 -327.35341 0.14184924 -0.79884964 -0.38908802 1.6134854 -327.35341 0 782000 -327.35341 -327.35341 0.89824788 1.7157855 0.90433993 0.074618213 -327.35341 0 782100 -327.35342 -327.35342 -0.0023702139 -0.36212642 -0.20761463 0.56263041 -327.35342 0 782200 -327.35342 -327.35342 0.33420465 1.2383967 0.58826963 -0.82405237 -327.35342 0 782300 -327.35342 -327.35342 0.074576043 0.06242775 0.048967839 0.11233254 -327.35342 0 782400 -327.35342 -327.35342 0.045808193 0.02337109 0.048314824 0.065738664 -327.35342 0 782500 -327.35342 -327.35342 -0.00028532038 0.002538887 0.0016725043 -0.0050673525 -327.35342 0 782600 -327.35342 -327.35342 -2.1359616e-05 -1.9446023e-05 -3.4626565e-05 -1.0006259e-05 -327.35342 0 782700 -327.35342 -327.35342 7.15233e-09 -2.9493313e-09 6.5527113e-09 1.785361e-08 -327.35342 0 782773 -327.35342 -327.35342 -9.7869766e-10 -2.2317864e-09 -8.7607651e-10 1.7176996e-10 -327.35342 0 Loop time of 1.41954 on 1 procs for 1018 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.353118709 -327.353415507 -327.353415507 Force two-norm initial, final = 0.858451 5.8073e-12 Force max component initial, final = 0.633114 2.77888e-12 Final line search alpha, max atom move = 1 2.77888e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2194 | 1.2194 | 1.2194 | 0.0 | 85.90 Neigh | 0.016695 | 0.016695 | 0.016695 | 0.0 | 1.18 Comm | 0.046452 | 0.046452 | 0.046452 | 0.0 | 3.27 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.02 Modify | 0.0019314 | 0.0019314 | 0.0019314 | 0.0 | 0.14 Other | | 0.1348 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782773 -327.31319 -327.31319 64.384048 303.4397 -408.87127 298.58372 -327.31319 0 782800 -327.31386 -327.31386 40.999591 67.749082 23.25221 31.997479 -327.31386 0 782900 -327.31392 -327.31392 -2.9878948 0.011842293 -11.158046 2.1825195 -327.31392 0 783000 -327.31392 -327.31392 0.43571305 -0.1414578 0.71595687 0.73264008 -327.31392 0 783100 -327.31393 -327.31393 -0.73522447 -0.79344199 -0.10034991 -1.3118815 -327.31393 0 783200 -327.31393 -327.31393 -0.29226341 0.46425749 -0.68125253 -0.65979519 -327.31393 0 783300 -327.31393 -327.31393 -0.044567117 -0.23295909 -0.041335175 0.14059292 -327.31393 0 783400 -327.31393 -327.31393 0.1107547 0.10201134 0.25770146 -0.02744869 -327.31393 0 783500 -327.31393 -327.31393 -0.059268846 -0.098363077 -0.038025704 -0.041417757 -327.31393 0 783600 -327.31393 -327.31393 -0.015331575 -0.036605522 0.0014484805 -0.010837682 -327.31393 0 783700 -327.31393 -327.31393 -0.0095086976 -0.0016804676 -0.0075700483 -0.019275577 -327.31393 0 783746 -327.31393 -327.31393 -0.0061151795 0.00020202957 -0.012141882 -0.0064056864 -327.31393 0 Loop time of 1.38916 on 1 procs for 973 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 = -327.313193113 -327.313925416 -327.313925416 Force two-norm initial, final = 0.742552 2.06756e-05 Force max component initial, final = 0.509289 1.51294e-05 Final line search alpha, max atom move = 1 1.51294e-05 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1696 | 1.1696 | 1.1696 | 0.0 | 84.19 Neigh | 0.040989 | 0.040989 | 0.040989 | 0.0 | 2.95 Comm | 0.046862 | 0.046862 | 0.046862 | 0.0 | 3.37 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.02 Modify | 0.0018766 | 0.0018766 | 0.0018766 | 0.0 | 0.14 Other | | 0.1295 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 59 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 : 783746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783746 -327.23459 -327.23459 227.84787 357.01823 -343.13957 669.66494 -327.23459 0 783800 -327.23718 -327.23718 24.093325 16.631984 42.006762 13.641228 -327.23718 0 783900 -327.23727 -327.23727 9.8912537 18.89547 3.8891077 6.8891835 -327.23727 0 784000 -327.23728 -327.23728 -0.85230672 -1.3465296 -2.3598189 1.1494284 -327.23728 0 784100 -327.23728 -327.23728 0.51262842 0.070841123 0.42959364 1.0374505 -327.23728 0 784200 -327.23728 -327.23728 0.016570629 0.018475129 0.057352153 -0.026115395 -327.23728 0 784300 -327.23728 -327.23728 0.016167538 0.012729561 0.025376104 0.01039695 -327.23728 0 Loop time of 0.838793 on 1 procs for 554 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 = -327.234587371 -327.237277364 -327.237277364 Force two-norm initial, final = 1.05929 3.98393e-05 Force max component initial, final = 0.834184 3.16259e-05 Final line search alpha, max atom move = 1 3.16259e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66162 | 0.66162 | 0.66162 | 0.0 | 78.88 Neigh | 0.069823 | 0.069823 | 0.069823 | 0.0 | 8.32 Comm | 0.031262 | 0.031262 | 0.031262 | 0.0 | 3.73 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.13 Other | | 0.07484 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784300 -327.11828 -327.11828 224.92675 169.37713 -338.32938 843.7325 -327.11828 0 784400 -327.12293 -327.12293 -1.8200582 -1.7635783 -2.6152663 -1.0813301 -327.12293 0 784500 -327.12294 -327.12294 -0.14560846 0.63028434 -0.43342148 -0.63368825 -327.12294 0 784600 -327.12294 -327.12294 -0.33866324 -1.7213153 0.11813062 0.58719499 -327.12294 0 784700 -327.12294 -327.12294 -0.12464994 -0.12490283 -0.16454741 -0.084499571 -327.12294 0 784800 -327.12294 -327.12294 0.0011685517 0.00198738 0.0079995307 -0.0064812555 -327.12294 0 784807 -327.12294 -327.12294 -0.0085268987 -0.03377763 0.0067249853 0.0014719487 -327.12294 0 Loop time of 0.755107 on 1 procs for 507 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.118276115 -327.122936334 -327.122936334 Force two-norm initial, final = 1.19101 4.56826e-05 Force max component initial, final = 1.05125 4.20929e-05 Final line search alpha, max atom move = 1 4.20929e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60471 | 0.60471 | 0.60471 | 0.0 | 80.08 Neigh | 0.053963 | 0.053963 | 0.053963 | 0.0 | 7.15 Comm | 0.027402 | 0.027402 | 0.027402 | 0.0 | 3.63 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.13 Other | | 0.06789 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784807 -326.96951 -326.96951 249.0601 32.670332 -321.9495 1036.4595 -326.96951 0 784900 -326.97648 -326.97648 -21.158393 40.324221 -66.575305 -37.224096 -326.97648 0 785000 -326.97657 -326.97657 -1.5854832 -1.6142785 -0.51673208 -2.625439 -326.97657 0 785100 -326.97657 -326.97657 -0.48265244 0.33670667 -0.82790019 -0.95676379 -326.97657 0 785200 -326.97657 -326.97657 0.16636797 -0.039013649 0.18791484 0.35020273 -326.97657 0 785300 -326.97657 -326.97657 0.0083468113 0.028777183 -0.037476171 0.033739422 -326.97657 0 785400 -326.97657 -326.97657 5.4727712e-05 -0.00013727532 0.00014484121 0.00015661725 -326.97657 0 785423 -326.97657 -326.97657 7.5785406e-06 -0.00076174072 -0.00029631408 0.0010807904 -326.97657 0 Loop time of 0.933877 on 1 procs for 616 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.969505534 -326.976570956 -326.976570956 Force two-norm initial, final = 1.40593 1.73653e-06 Force max component initial, final = 1.29167 1.34663e-06 Final line search alpha, max atom move = 1 1.34663e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73474 | 0.73474 | 0.73474 | 0.0 | 78.68 Neigh | 0.081512 | 0.081512 | 0.081512 | 0.0 | 8.73 Comm | 0.034273 | 0.034273 | 0.034273 | 0.0 | 3.67 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 0.13 Other | | 0.082 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4327 ave 4327 max 4327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 117 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785423 -326.8001 -326.8001 356.5762 82.833031 -256.40601 1243.3016 -326.8001 0 785500 -326.80966 -326.80966 -2.5231615 11.415808 -36.682652 17.697359 -326.80966 0 785600 -326.80979 -326.80979 0.52413679 5.2141756 -1.7525844 -1.8891809 -326.80979 0 785700 -326.80979 -326.80979 0.38615977 -0.43206559 1.0584636 0.53208134 -326.80979 0 785800 -326.80979 -326.80979 0.0024575651 0.12187166 -0.15572939 0.04123043 -326.80979 0 785897 -326.80979 -326.80979 -0.0015140846 0.018098892 -0.010638669 -0.012002476 -326.80979 0 Loop time of 0.722589 on 1 procs for 474 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.80009991 -326.809792638 -326.809792638 Force two-norm initial, final = 1.64869 3.1232e-05 Force max component initial, final = 1.54984 2.25708e-05 Final line search alpha, max atom move = 1 2.25708e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.566 | 0.566 | 0.566 | 0.0 | 78.33 Neigh | 0.064096 | 0.064096 | 0.064096 | 0.0 | 8.87 Comm | 0.0267 | 0.0267 | 0.0267 | 0.0 | 3.70 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.12 Other | | 0.06477 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785897 -326.62185 -326.62185 310.8097 -183.55595 -210.86835 1326.8534 -326.62185 0 785900 -326.62627 -326.62627 -105.86879 -741.28278 -1125.0353 1548.7117 -326.62627 0 786000 -326.63246 -326.63246 6.5311625 23.427444 9.7599296 -13.593886 -326.63246 0 786100 -326.63249 -326.63249 -1.4330057 -1.056004 0.44275092 -3.685764 -326.63249 0 786200 -326.63249 -326.63249 -0.27050558 1.1163325 -1.4235423 -0.50430699 -326.63249 0 786300 -326.63249 -326.63249 0.55123421 0.10236161 0.88013847 0.67120253 -326.63249 0 786400 -326.63249 -326.63249 0.53938894 0.9014937 -0.13668257 0.8533557 -326.63249 0 786500 -326.63249 -326.63249 0.28997993 -0.10343309 0.19047067 0.7829022 -326.63249 0 786600 -326.63249 -326.63249 0.11100299 -0.39476043 0.25250003 0.47526937 -326.63249 0 786700 -326.63249 -326.63249 -0.020785276 -0.025911636 -0.023070364 -0.013373827 -326.63249 0 786800 -326.63249 -326.63249 -0.00013124597 -0.00017340512 -0.00015046513 -6.9867651e-05 -326.63249 0 786900 -326.63249 -326.63249 -8.1809821e-07 2.9148881e-06 -5.1459276e-06 -2.2325521e-07 -326.63249 0 786951 -326.63249 -326.63249 2.5045667e-08 2.4560595e-08 1.0201756e-07 -5.1441155e-08 -326.63249 0 Loop time of 1.53467 on 1 procs for 1054 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.621846203 -326.632490265 -326.632490265 Force two-norm initial, final = 1.75621 2.35566e-10 Force max component initial, final = 1.65462 1.27266e-10 Final line search alpha, max atom move = 1 1.27266e-10 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2581 | 1.2581 | 1.2581 | 0.0 | 81.98 Neigh | 0.080126 | 0.080126 | 0.080126 | 0.0 | 5.22 Comm | 0.053824 | 0.053824 | 0.053824 | 0.0 | 3.51 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.02 Modify | 0.0020494 | 0.0020494 | 0.0020494 | 0.0 | 0.13 Other | | 0.1403 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786951 -326.44184 -326.44184 319.81964 -244.60596 -162.95279 1367.0177 -326.44184 0 787000 -326.4523 -326.4523 5.8146431 32.353384 30.821804 -45.731259 -326.4523 0 787100 -326.45274 -326.45274 -12.215996 3.8174176 -21.611201 -18.854206 -326.45274 0 787200 -326.45275 -326.45275 0.48013436 1.7856355 0.35964536 -0.70487781 -326.45275 0 787300 -326.45275 -326.45275 -0.15391717 0.11695143 -0.23982311 -0.33887983 -326.45275 0 787400 -326.45275 -326.45275 6.4839047e-05 0.00057562477 0.0034547392 -0.0038358468 -326.45275 0 787500 -326.45275 -326.45275 2.7078792e-05 1.5977686e-05 5.9693653e-05 5.5650364e-06 -326.45275 0 787598 -326.45275 -326.45275 7.273102e-07 8.4959926e-07 6.4219942e-07 6.9013193e-07 -326.45275 0 Loop time of 0.959821 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.441839142 -326.452754599 -326.452754599 Force two-norm initial, final = 1.80957 1.62654e-09 Force max component initial, final = 1.7053 1.06046e-09 Final line search alpha, max atom move = 1 1.06046e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77167 | 0.77167 | 0.77167 | 0.0 | 80.40 Neigh | 0.066008 | 0.066008 | 0.066008 | 0.0 | 6.88 Comm | 0.034457 | 0.034457 | 0.034457 | 0.0 | 3.59 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.0012288 | 0.0012288 | 0.0012288 | 0.0 | 0.13 Other | | 0.08629 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787598 -326.26912 -326.26912 261.35449 -387.44937 -149.7096 1321.2225 -326.26912 0 787600 -326.26995 -326.26995 203.12537 327.98933 287.50922 -6.1224389 -326.26995 0 787700 -326.27905 -326.27905 29.570135 29.740095 62.627511 -3.6572025 -326.27905 0 787800 -326.27911 -326.27911 6.0389646 3.7310122 10.218666 4.1672154 -326.27911 0 787900 -326.27911 -326.27911 1.7611866 3.0161297 1.5796364 0.68779354 -326.27911 0 788000 -326.27911 -326.27911 0.48685144 0.52852577 0.082280668 0.84974787 -326.27911 0 788100 -326.27911 -326.27911 -0.15812452 -0.1372509 -0.43401874 0.096896071 -326.27911 0 788200 -326.27911 -326.27911 0.0036980742 0.045817554 0.020351044 -0.055074376 -326.27911 0 788300 -326.27911 -326.27911 -0.020235968 -0.031279247 -0.035166338 0.0057376813 -326.27911 0 788400 -326.27911 -326.27911 0.0074985824 0.0087749796 0.0073113468 0.006409421 -326.27911 0 788500 -326.27911 -326.27911 1.8839037e-06 3.3019281e-06 1.4153546e-06 9.3442846e-07 -326.27911 0 788600 -326.27911 -326.27911 -2.8614083e-08 1.7541741e-07 1.3010102e-07 -3.9136067e-07 -326.27911 0 788700 -326.27911 -326.27911 1.3336928e-10 -1.8716802e-10 -6.6953634e-09 7.2826393e-09 -326.27911 0 788764 -326.27911 -326.27911 1.0583131e-09 7.6658051e-10 1.1136205e-09 1.2947382e-09 -326.27911 0 Loop time of 1.68643 on 1 procs for 1166 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.269119002 -326.279113417 -326.279113417 Force two-norm initial, final = 1.7883 3.37474e-12 Force max component initial, final = 1.64879 1.61543e-12 Final line search alpha, max atom move = 1 1.61543e-12 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3925 | 1.3925 | 1.3925 | 0.0 | 82.57 Neigh | 0.077571 | 0.077571 | 0.077571 | 0.0 | 4.60 Comm | 0.058787 | 0.058787 | 0.058787 | 0.0 | 3.49 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.02 Modify | 0.0021791 | 0.0021791 | 0.0021791 | 0.0 | 0.13 Other | | 0.1551 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788764 -326.27924 -326.27924 -0.2118632 0.00064362028 0.3230835 -0.95931673 -326.27924 0 788800 -326.27924 -326.27924 -0.032036645 -0.092554992 -0.056743663 0.05318872 -326.27924 0 788853 -326.27924 -326.27924 -0.00016371018 -0.000970661 -0.0039679623 0.0044474927 -326.27924 0 Loop time of 0.122578 on 1 procs for 89 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.279238585 -326.279238591 -326.279238591 Force two-norm initial, final = 0.0013071 7.55751e-06 Force max component initial, final = 0.00119757 5.55208e-06 Final line search alpha, max atom move = 1 5.55208e-06 Iterations, force evaluations = 89 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10666 | 0.10666 | 0.10666 | 0.0 | 87.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039451 | 0.0039451 | 0.0039451 | 0.0 | 3.22 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.14 Other | | 0.01178 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788853 -326.11112 -326.11112 220.75766 -404.12359 -129.40762 1195.8042 -326.11112 0 788900 -326.11886 -326.11886 -18.824166 -92.885091 43.03516 -6.6225674 -326.11886 0 789000 -326.11947 -326.11947 0.98704881 10.906874 -13.841739 5.8960117 -326.11947 0 789100 -326.1195 -326.1195 0.04609184 1.5077606 0.96494875 -2.3344339 -326.1195 0 789200 -326.1195 -326.1195 0.53465257 -1.1656641 1.8193355 0.95028632 -326.1195 0 789300 -326.1195 -326.1195 -0.35457992 -0.28172296 -0.43942451 -0.34259229 -326.1195 0 789400 -326.1195 -326.1195 0.083566351 0.1221236 0.074475603 0.05409985 -326.1195 0 789500 -326.1195 -326.1195 -0.076377527 -0.095528121 -0.1441276 0.01052314 -326.1195 0 789600 -326.1195 -326.1195 1.6211175e-05 -0.00086680327 0.0012502838 -0.00033484697 -326.1195 0 789700 -326.1195 -326.1195 -6.1643396e-06 -6.6056318e-06 -5.7836549e-06 -6.103732e-06 -326.1195 0 789701 -326.1195 -326.1195 2.7815932e-07 4.1316978e-08 5.0845692e-07 2.8470405e-07 -326.1195 0 Loop time of 1.26672 on 1 procs for 848 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.111119872 -326.119503161 -326.119503161 Force two-norm initial, final = 1.63958 2.91396e-09 Force max component initial, final = 1.49279 6.34909e-10 Final line search alpha, max atom move = 1 6.34909e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0166 | 1.0166 | 1.0166 | 0.0 | 80.25 Neigh | 0.089804 | 0.089804 | 0.089804 | 0.0 | 7.09 Comm | 0.045538 | 0.045538 | 0.045538 | 0.0 | 3.59 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.02 Modify | 0.0016212 | 0.0016212 | 0.0016212 | 0.0 | 0.13 Other | | 0.1129 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 127 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789701 -325.97084 -325.97084 189.94851 -356.95058 -106.66374 1033.4598 -325.97084 0 789800 -325.97726 -325.97726 -3.0298981 -6.3103679 -2.5214884 -0.25783795 -325.97726 0 789900 -325.97729 -325.97729 2.7095394 2.8547723 0.78560768 4.4882384 -325.97729 0 790000 -325.9773 -325.9773 -1.5085688 -2.0021688 -0.9480519 -1.5754855 -325.9773 0 790100 -325.9773 -325.9773 -0.0086368279 -0.0077361881 0.033852464 -0.052026759 -325.9773 0 790200 -325.9773 -325.9773 -0.00036415432 -0.0025811267 -0.00047307145 0.0019617351 -325.9773 0 790233 -325.9773 -325.9773 0.0063980009 -0.0020993211 0.0043389687 0.016954355 -325.9773 0 Loop time of 0.807347 on 1 procs for 532 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 = -325.970838345 -325.977297465 -325.977297465 Force two-norm initial, final = 1.423 2.21375e-05 Force max component initial, final = 1.29056 2.11692e-05 Final line search alpha, max atom move = 1 2.11692e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64 | 0.64 | 0.64 | 0.0 | 79.27 Neigh | 0.065158 | 0.065158 | 0.065158 | 0.0 | 8.07 Comm | 0.029543 | 0.029543 | 0.029543 | 0.0 | 3.66 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.13 Other | | 0.07148 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790233 -325.85078 -325.85078 153.29083 -331.81942 -89.39491 881.08681 -325.85078 0 790300 -325.85543 -325.85543 -16.01744 3.1830198 -12.65523 -38.580109 -325.85543 0 790400 -325.85556 -325.85556 -5.1332419 -5.5818802 -2.6737821 -7.1440633 -325.85556 0 790500 -325.85556 -325.85556 -2.4666251 -5.7833605 -2.0191591 0.40264426 -325.85556 0 790600 -325.85556 -325.85556 -2.235278 -1.2407546 -2.7461462 -2.7189334 -325.85556 0 790700 -325.85556 -325.85556 -0.0099893631 0.016020502 -0.0028684262 -0.043120165 -325.85556 0 790800 -325.85556 -325.85556 -0.0011637074 -0.0012068983 -0.00038638719 -0.0018978367 -325.85556 0 790816 -325.85556 -325.85556 -0.0010585893 -0.00067028915 -0.0013036462 -0.0012018326 -325.85556 0 Loop time of 0.877278 on 1 procs for 583 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 = -325.850783845 -325.85556279 -325.85556279 Force two-norm initial, final = 1.22488 3.08969e-06 Force max component initial, final = 1.10057 1.62873e-06 Final line search alpha, max atom move = 1 1.62873e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70417 | 0.70417 | 0.70417 | 0.0 | 80.27 Neigh | 0.060819 | 0.060819 | 0.060819 | 0.0 | 6.93 Comm | 0.031221 | 0.031221 | 0.031221 | 0.0 | 3.56 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.13 Other | | 0.07976 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790816 -325.75303 -325.75303 146.45089 -260.71196 -58.822886 758.88753 -325.75303 0 790900 -325.75632 -325.75632 -22.153783 -20.043368 -27.899891 -18.51809 -325.75632 0 791000 -325.75634 -325.75634 -1.9013901 -4.3445518 -0.95100483 -0.4086137 -325.75634 0 791100 -325.75634 -325.75634 -1.4063901 -1.8402494 0.10727003 -2.4861911 -325.75634 0 791200 -325.75634 -325.75634 0.069125438 0.16515353 -0.0063763543 0.048599137 -325.75634 0 791300 -325.75634 -325.75634 0.028277337 0.033861928 0.046965189 0.0040048954 -325.75634 0 791304 -325.75634 -325.75634 0.016850441 0.035652985 0.020850832 -0.005952494 -325.75634 0 Loop time of 0.737226 on 1 procs for 488 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 = -325.753033948 -325.756344803 -325.756344803 Force two-norm initial, final = 1.04049 8.24105e-05 Force max component initial, final = 0.948178 4.45609e-05 Final line search alpha, max atom move = 1 4.45609e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58788 | 0.58788 | 0.58788 | 0.0 | 79.74 Neigh | 0.05657 | 0.05657 | 0.05657 | 0.0 | 7.67 Comm | 0.026515 | 0.026515 | 0.026515 | 0.0 | 3.60 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.13 Other | | 0.06517 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791304 -325.67778 -325.67778 139.19676 -181.37456 -29.293903 628.25873 -325.67778 0 791400 -325.67991 -325.67991 0.72725837 1.7929924 1.0205542 -0.63177146 -325.67991 0 791500 -325.67991 -325.67991 -1.6745991 -0.36742567 -2.8372494 -1.8191222 -325.67991 0 791600 -325.67991 -325.67991 0.00016999905 0.052054208 -0.00014346967 -0.051400741 -325.67991 0 791700 -325.67991 -325.67991 -0.10167072 -0.072527581 -0.040112446 -0.19237213 -325.67991 0 791800 -325.67991 -325.67991 -4.0361808e-05 -1.0639235e-05 -1.0410549e-05 -0.00010003564 -325.67991 0 791803 -325.67991 -325.67991 -4.5437972e-05 -1.7943875e-05 -2.6685799e-05 -9.1684241e-05 -325.67991 0 Loop time of 0.725432 on 1 procs for 499 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 = -325.677776946 -325.679912244 -325.679912244 Force two-norm initial, final = 0.844708 2.30664e-07 Force max component initial, final = 0.785133 1.14573e-07 Final line search alpha, max atom move = 1 1.14573e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60125 | 0.60125 | 0.60125 | 0.0 | 82.88 Neigh | 0.031202 | 0.031202 | 0.031202 | 0.0 | 4.30 Comm | 0.025042 | 0.025042 | 0.025042 | 0.0 | 3.45 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.13 Other | | 0.06682 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 44 Dangerous builds = 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 : 791803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791803 -325.6258 -325.6258 96.472319 -126.98418 -19.739054 436.14019 -325.6258 0 791900 -325.62683 -325.62683 -0.25621483 3.8205612 -2.8593689 -1.7298368 -325.62683 0 792000 -325.62684 -325.62684 -0.29507231 -1.2030182 -0.011651872 0.32945318 -325.62684 0 792100 -325.62684 -325.62684 0.17557691 -0.27039176 0.59934809 0.19777441 -325.62684 0 792200 -325.62684 -325.62684 -0.25147382 -0.85851953 -0.31101658 0.41511464 -325.62684 0 792300 -325.62684 -325.62684 -0.016684623 -0.0087964179 0.014028995 -0.055286445 -325.62684 0 792400 -325.62684 -325.62684 0.045015152 0.037629051 -0.018475824 0.11589223 -325.62684 0 792500 -325.62684 -325.62684 -0.019180285 -0.022217502 -0.014951466 -0.020371886 -325.62684 0 792575 -325.62684 -325.62684 -5.1608031e-05 -4.9902204e-05 -4.4626034e-05 -6.0295856e-05 -325.62684 0 Loop time of 1.1217 on 1 procs for 772 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.625804062 -325.626842254 -325.626842254 Force two-norm initial, final = 0.586797 1.44414e-07 Force max component initial, final = 0.54515 7.53643e-08 Final line search alpha, max atom move = 1 7.53643e-08 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9285 | 0.9285 | 0.9285 | 0.0 | 82.78 Neigh | 0.049455 | 0.049455 | 0.049455 | 0.0 | 4.41 Comm | 0.038648 | 0.038648 | 0.038648 | 0.0 | 3.45 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0014765 | 0.0014765 | 0.0014765 | 0.0 | 0.13 Other | | 0.1034 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 70 Dangerous builds = 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 : 792575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792575 -325.59716 -325.59716 53.166171 -69.328366 -11.742405 240.56929 -325.59716 0 792600 -325.59746 -325.59746 12.309739 4.4389597 32.488824 0.0014348493 -325.59746 0 792700 -325.59749 -325.59749 -1.3844203 0.5806871 -0.0055997653 -4.7283482 -325.59749 0 792800 -325.59749 -325.59749 0.35010663 0.70791973 0.50489882 -0.16249865 -325.59749 0 792900 -325.59749 -325.59749 -0.037979328 -0.010339025 -0.035057678 -0.068541281 -325.59749 0 793000 -325.59749 -325.59749 1.7025545e-05 -0.00013319133 0.00010699094 7.7277033e-05 -325.59749 0 793091 -325.59749 -325.59749 -1.4583423e-05 -4.3810796e-05 2.7109154e-05 -2.7048626e-05 -325.59749 0 Loop time of 0.73996 on 1 procs for 516 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 = -325.597160302 -325.597488771 -325.597488771 Force two-norm initial, final = 0.323808 7.80148e-08 Force max component initial, final = 0.300739 5.47742e-08 Final line search alpha, max atom move = 1 5.47742e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61967 | 0.61967 | 0.61967 | 0.0 | 83.74 Neigh | 0.025441 | 0.025441 | 0.025441 | 0.0 | 3.44 Comm | 0.024963 | 0.024963 | 0.024963 | 0.0 | 3.37 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.14 Other | | 0.06872 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 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 : 793091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793091 -325.59198 -325.59198 9.8900263 -10.466789 -4.6202376 44.757106 -325.59198 0 793100 -325.592 -325.592 -1.7535757 -1.7416764 -1.3571015 -2.1619492 -325.592 0 793200 -325.59201 -325.59201 -1.4178175 -1.6850882 -2.9050049 0.33664057 -325.59201 0 793300 -325.59201 -325.59201 -0.0093114093 0.019405922 -0.085822341 0.038482191 -325.59201 0 793400 -325.59201 -325.59201 -0.0012399428 -0.0048435162 0.05178527 -0.050661582 -325.59201 0 793500 -325.59201 -325.59201 -0.0019826858 -0.001676034 -0.002539678 -0.0017323455 -325.59201 0 793600 -325.59201 -325.59201 -4.4621647e-09 4.2105033e-08 3.122004e-09 -5.8613531e-08 -325.59201 0 793601 -325.59201 -325.59201 -2.7628256e-09 -1.4961046e-07 5.831858e-08 8.3003408e-08 -325.59201 0 Loop time of 0.710366 on 1 procs for 510 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.591980688 -325.592007743 -325.592007743 Force two-norm initial, final = 0.0623154 2.6062e-10 Force max component initial, final = 0.0559557 1.87048e-10 Final line search alpha, max atom move = 1 1.87048e-10 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61399 | 0.61399 | 0.61399 | 0.0 | 86.43 Neigh | 0.0042243 | 0.0042243 | 0.0042243 | 0.0 | 0.59 Comm | 0.02306 | 0.02306 | 0.02306 | 0.0 | 3.25 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.14 Other | | 0.0679 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793601 -325.61028 -325.61028 -32.854193 47.847888 2.2657019 -148.67617 -325.61028 0 793700 -325.61042 -325.61042 -2.6553355 -1.6390889 -4.4409031 -1.8860145 -325.61042 0 793800 -325.61042 -325.61042 0.90491206 0.31451823 1.3849061 1.0153118 -325.61042 0 793900 -325.61042 -325.61042 0.011970536 -0.61850012 0.26247386 0.39193787 -325.61042 0 794000 -325.61042 -325.61042 0.097679614 0.050649375 0.039003477 0.20338599 -325.61042 0 794100 -325.61042 -325.61042 0.0058563874 -0.092367704 0.057745592 0.052191274 -325.61042 0 794137 -325.61042 -325.61042 0.00017719634 -0.0084033099 0.0039923604 0.0049425385 -325.61042 0 Loop time of 0.775196 on 1 procs for 536 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.610281005 -325.610418781 -325.610418781 Force two-norm initial, final = 0.202156 1.59784e-05 Force max component initial, final = 0.185879 1.05053e-05 Final line search alpha, max atom move = 1 1.05053e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64803 | 0.64803 | 0.64803 | 0.0 | 83.60 Neigh | 0.028359 | 0.028359 | 0.028359 | 0.0 | 3.66 Comm | 0.026276 | 0.026276 | 0.026276 | 0.0 | 3.39 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.14 Other | | 0.07133 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 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 : 794137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794137 -325.65197 -325.65197 -74.609142 103.97429 9.5332089 -337.33492 -325.65197 0 794200 -325.6526 -325.6526 -5.5335054 -5.3427484 0.44177948 -11.699547 -325.6526 0 794300 -325.65262 -325.65262 0.081329884 0.61862969 0.21562273 -0.59026278 -325.65262 0 794400 -325.65262 -325.65262 1.0267106 0.96436505 0.9785696 1.1371973 -325.65262 0 794500 -325.65262 -325.65262 0.05405026 0.17968434 -0.31406207 0.2965285 -325.65262 0 794600 -325.65262 -325.65262 0.016770242 0.0091329131 0.045475389 -0.0042975765 -325.65262 0 794700 -325.65262 -325.65262 -0.00010135355 -0.00018261893 -0.00016190605 4.0464337e-05 -325.65262 0 794800 -325.65262 -325.65262 -0.00014864855 -0.00018867116 0.0002127663 -0.0004700408 -325.65262 0 794900 -325.65262 -325.65262 7.2388045e-06 7.7847935e-06 7.2594931e-06 6.6721267e-06 -325.65262 0 794984 -325.65262 -325.65262 1.4615245e-09 4.7776997e-09 8.4160708e-10 -1.2347334e-09 -325.65262 0 Loop time of 1.21128 on 1 procs for 847 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.651965958 -325.652616079 -325.652616079 Force two-norm initial, final = 0.455685 7.85885e-12 Force max component initial, final = 0.421725 5.97198e-12 Final line search alpha, max atom move = 1 5.97198e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.019 | 1.019 | 1.019 | 0.0 | 84.12 Neigh | 0.036955 | 0.036955 | 0.036955 | 0.0 | 3.05 Comm | 0.040803 | 0.040803 | 0.040803 | 0.0 | 3.37 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.0016267 | 0.0016267 | 0.0016267 | 0.0 | 0.13 Other | | 0.1127 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794984 -325.71679 -325.71679 -114.88645 156.2769 17.800193 -518.73644 -325.71679 0 795000 -325.71812 -325.71812 -27.726505 -11.142087 -60.796978 -11.240449 -325.71812 0 795100 -325.71832 -325.71832 2.6355258 9.8747739 0.1863732 -2.1545696 -325.71832 0 795200 -325.71833 -325.71833 1.174933 5.630661 -0.45831457 -1.6475474 -325.71833 0 795300 -325.71833 -325.71833 0.028184799 0.019226009 -0.032583809 0.097912196 -325.71833 0 795400 -325.71833 -325.71833 0.0015043101 0.001208945 0.0017814962 0.0015224892 -325.71833 0 795500 -325.71833 -325.71833 1.3314088e-05 3.2528723e-06 6.1679578e-06 3.0521433e-05 -325.71833 0 795600 -325.71833 -325.71833 7.6002792e-09 -1.9139076e-08 1.0857367e-08 3.1082547e-08 -325.71833 0 795610 -325.71833 -325.71833 9.2579304e-09 4.6452819e-09 5.1883628e-09 1.7940147e-08 -325.71833 0 Loop time of 0.937182 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.716790884 -325.71832958 -325.71832958 Force two-norm initial, final = 0.69932 2.98492e-11 Force max component initial, final = 0.648436 2.24265e-11 Final line search alpha, max atom move = 1 2.24265e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75568 | 0.75568 | 0.75568 | 0.0 | 80.63 Neigh | 0.063063 | 0.063063 | 0.063063 | 0.0 | 6.73 Comm | 0.033291 | 0.033291 | 0.033291 | 0.0 | 3.55 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0012152 | 0.0012152 | 0.0012152 | 0.0 | 0.13 Other | | 0.08371 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 89 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795610 -325.8059 -325.8059 -89.194165 287.6827 35.887588 -591.15278 -325.8059 0 795700 -325.80821 -325.80821 1.7680131 16.703385 -31.985511 20.586166 -325.80821 0 795800 -325.80827 -325.80827 -0.15449058 0.055287307 -0.026237832 -0.49252122 -325.80827 0 795900 -325.80827 -325.80827 0.15477708 0.3959445 0.13336432 -0.064977573 -325.80827 0 796000 -325.80827 -325.80827 -0.017847376 0.00038703684 0.098229415 -0.15215858 -325.80827 0 796100 -325.80827 -325.80827 0.29234397 0.42442665 0.27498247 0.17762279 -325.80827 0 796200 -325.80827 -325.80827 -0.1402579 -0.12147922 -0.19280555 -0.10648892 -325.80827 0 796300 -325.80827 -325.80827 -0.013575997 0.059102986 -0.028726956 -0.071104022 -325.80827 0 796400 -325.80827 -325.80827 0.0027880623 0.002970536 0.0032030357 0.0021906151 -325.80827 0 796465 -325.80827 -325.80827 -0.00058025149 -0.0022092815 0.00072698264 -0.0002584556 -325.80827 0 Loop time of 1.28983 on 1 procs for 855 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 = -325.805904786 -325.808266868 -325.808266868 Force two-norm initial, final = 0.852301 3.00556e-06 Force max component initial, final = 0.738833 2.76036e-06 Final line search alpha, max atom move = 1 2.76036e-06 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0321 | 1.0321 | 1.0321 | 0.0 | 80.02 Neigh | 0.094243 | 0.094243 | 0.094243 | 0.0 | 7.31 Comm | 0.046615 | 0.046615 | 0.046615 | 0.0 | 3.61 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.001673 | 0.001673 | 0.001673 | 0.0 | 0.13 Other | | 0.1149 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 130 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796465 -325.91767 -325.91767 -127.84253 321.73837 47.496658 -752.76263 -325.91767 0 796500 -325.92122 -325.92122 -15.061931 15.969638 -14.903022 -46.25241 -325.92122 0 796600 -325.92148 -325.92148 -0.21456117 11.740049 -5.5654866 -6.8182456 -325.92148 0 796700 -325.92149 -325.92149 -4.7284996 -0.3400681 -6.0974144 -7.7480162 -325.92149 0 796800 -325.92149 -325.92149 0.65435664 0.76660243 0.58294351 0.613524 -325.92149 0 796900 -325.92149 -325.92149 0.0011088642 3.4582988e-05 0.0018768581 0.0014151515 -325.92149 0 797000 -325.92149 -325.92149 3.7556417e-06 7.8741538e-06 1.2982631e-05 -9.5898593e-06 -325.92149 0 797100 -325.92149 -325.92149 -2.6224973e-06 -3.1747605e-06 -3.372637e-06 -1.3200945e-06 -325.92149 0 797126 -325.92149 -325.92149 -3.2214399e-07 -2.6016369e-06 1.116805e-06 5.1839997e-07 -325.92149 0 Loop time of 0.999491 on 1 procs for 661 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 = -325.917668828 -325.921489154 -325.921489154 Force two-norm initial, final = 1.06131 3.65939e-09 Force max component initial, final = 0.94067 3.24983e-09 Final line search alpha, max atom move = 1 3.24983e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80107 | 0.80107 | 0.80107 | 0.0 | 80.15 Neigh | 0.071872 | 0.071872 | 0.071872 | 0.0 | 7.19 Comm | 0.036034 | 0.036034 | 0.036034 | 0.0 | 3.61 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.0013294 | 0.0013294 | 0.0013294 | 0.0 | 0.13 Other | | 0.08898 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 102 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797126 -326.05015 -326.05015 -228.39699 257.89993 53.959544 -997.05044 -326.05015 0 797200 -326.05601 -326.05601 -30.492013 -53.414794 -3.2113576 -34.849889 -326.05601 0 797300 -326.05608 -326.05608 0.62227211 1.2603043 0.35607288 0.25043917 -326.05608 0 797400 -326.05608 -326.05608 0.33985447 1.3662754 -0.14459738 -0.20211465 -326.05608 0 797500 -326.05608 -326.05608 -0.098985662 -0.070404662 -0.25453191 0.027979582 -326.05608 0 797600 -326.05608 -326.05608 -0.16842403 -0.58201223 0.34545445 -0.26871432 -326.05608 0 797700 -326.05608 -326.05608 -0.029360779 0.093517798 0.0010061413 -0.18260628 -326.05608 0 797800 -326.05608 -326.05608 -0.087296365 -0.071714846 -0.096117875 -0.094056374 -326.05608 0 797894 -326.05608 -326.05608 0.00031151692 0.00021833197 0.00029398928 0.00042222951 -326.05608 0 Loop time of 1.1304 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 = -326.050152352 -326.056083424 -326.056083424 Force two-norm initial, final = 1.33069 3.02091e-06 Force max component initial, final = 1.24568 6.24069e-07 Final line search alpha, max atom move = 1 6.24069e-07 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92687 | 0.92687 | 0.92687 | 0.0 | 82.00 Neigh | 0.059208 | 0.059208 | 0.059208 | 0.0 | 5.24 Comm | 0.039533 | 0.039533 | 0.039533 | 0.0 | 3.50 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.0014758 | 0.0014758 | 0.0014758 | 0.0 | 0.13 Other | | 0.1031 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797894 -326.20089 -326.20089 -237.25332 307.85793 82.956522 -1102.5744 -326.20089 0 797900 -326.2059 -326.2059 -77.916082 -0.51846242 -227.47668 -5.7531001 -326.2059 0 798000 -326.20834 -326.20834 -6.1348352 -14.958684 -7.4588857 4.0130638 -326.20834 0 798100 -326.20839 -326.20839 1.6365703 -0.831618 2.649484 3.0918448 -326.20839 0 798200 -326.20839 -326.20839 -0.89299737 -2.508033 -0.0038058458 -0.16715331 -326.20839 0 798300 -326.20839 -326.20839 0.089313873 0.11081228 0.087255423 0.069873917 -326.20839 0 798400 -326.20839 -326.20839 0.028176937 0.030102142 -0.037945706 0.092374374 -326.20839 0 798500 -326.20839 -326.20839 -0.074855386 -0.0041087949 -0.082830712 -0.13762665 -326.20839 0 798600 -326.20839 -326.20839 -0.10632648 -0.14407672 -0.03014608 -0.14475662 -326.20839 0 798700 -326.20839 -326.20839 -0.00090813579 -0.00083679324 -0.00075309979 -0.0011345143 -326.20839 0 798708 -326.20839 -326.20839 -0.0035695373 -0.0032833963 -0.0044470972 -0.0029781184 -326.20839 0 Loop time of 1.21753 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.200894971 -326.208391863 -326.208391863 Force two-norm initial, final = 1.48102 7.94313e-06 Force max component initial, final = 1.37707 5.55263e-06 Final line search alpha, max atom move = 1 5.55263e-06 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97884 | 0.97884 | 0.97884 | 0.0 | 80.40 Neigh | 0.084752 | 0.084752 | 0.084752 | 0.0 | 6.96 Comm | 0.043407 | 0.043407 | 0.043407 | 0.0 | 3.57 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.0015557 | 0.0015557 | 0.0015557 | 0.0 | 0.13 Other | | 0.1087 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798708 -326.36743 -326.36743 -208.86138 405.63038 132.24379 -1164.4583 -326.36743 0 798800 -326.37584 -326.37584 -7.5887144 62.461355 -44.757122 -40.470376 -326.37584 0 798900 -326.37604 -326.37604 -4.1527378 -9.0278043 1.2711381 -4.7015471 -326.37604 0 799000 -326.37604 -326.37604 0.85862702 0.2856992 -0.66320646 2.9533883 -326.37604 0 799100 -326.37605 -326.37605 0.20597658 0.16491017 0.029357722 0.42366185 -326.37605 0 799200 -326.37605 -326.37605 -0.7962121 -0.98670206 -0.92997624 -0.471958 -326.37605 0 799300 -326.37605 -326.37605 0.087526687 0.11684145 0.091536658 0.054201948 -326.37605 0 799400 -326.37605 -326.37605 -0.06932786 -0.034780223 0.02053228 -0.19373564 -326.37605 0 799500 -326.37605 -326.37605 -4.181909e-05 -1.9477312e-05 -6.7266591e-05 -3.8713366e-05 -326.37605 0 799503 -326.37605 -326.37605 0.00038947772 0.00043370072 0.00042691864 0.00030781379 -326.37605 0 Loop time of 1.16727 on 1 procs for 795 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.367429183 -326.376045549 -326.376045549 Force two-norm initial, final = 1.59873 9.78153e-07 Force max component initial, final = 1.45384 5.41168e-07 Final line search alpha, max atom move = 1 5.41168e-07 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95726 | 0.95726 | 0.95726 | 0.0 | 82.01 Neigh | 0.061846 | 0.061846 | 0.061846 | 0.0 | 5.30 Comm | 0.040649 | 0.040649 | 0.040649 | 0.0 | 3.48 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.0015287 | 0.0015287 | 0.0015287 | 0.0 | 0.13 Other | | 0.1058 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 799503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799503 -326.54358 -326.54358 -288.16668 238.8549 127.78586 -1231.1408 -326.54358 0 799600 -326.55327 -326.55327 -53.733606 -68.903245 10.807852 -103.10543 -326.55327 0 799700 -326.55348 -326.55348 -1.0899659 1.3853314 -0.36334548 -4.2918836 -326.55348 0 799800 -326.55348 -326.55348 -1.4439389 -0.25221908 -0.89982652 -3.1797712 -326.55348 0 799900 -326.55348 -326.55348 0.12992104 -0.49689551 1.1491304 -0.26247176 -326.55348 0 800000 -326.55348 -326.55348 0.049260082 0.039019766 0.027050168 0.081710311 -326.55348 0 800100 -326.55348 -326.55348 0.056259619 0.11942172 0.0071119799 0.042245156 -326.55348 0 800200 -326.55348 -326.55348 0.0029268798 0.013724824 0.00086857114 -0.0058127553 -326.55348 0 800213 -326.55348 -326.55348 -0.00014392063 -0.002076685 0.00058564978 0.0010592733 -326.55348 0 Loop time of 1.0935 on 1 procs for 710 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 = -326.543581496 -326.553481235 -326.553481235 Force two-norm initial, final = 1.63023 6.75146e-06 Force max component initial, final = 1.53663 2.59046e-06 Final line search alpha, max atom move = 1 2.59046e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85723 | 0.85723 | 0.85723 | 0.0 | 78.39 Neigh | 0.098716 | 0.098716 | 0.098716 | 0.0 | 9.03 Comm | 0.040332 | 0.040332 | 0.040332 | 0.0 | 3.69 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0013604 | 0.0013604 | 0.0013604 | 0.0 | 0.12 Other | | 0.09564 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 140 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800213 -326.72276 -326.72276 -355.08177 99.707109 158.81882 -1323.7712 -326.72276 0 800300 -326.73325 -326.73325 -16.064313 5.6780466 10.082475 -63.953461 -326.73325 0 800400 -326.73372 -326.73372 8.1707089 13.854747 2.5095384 8.1478412 -326.73372 0 800500 -326.73375 -326.73375 -12.824516 -37.250232 -3.3162436 2.0929285 -326.73375 0 800600 -326.73376 -326.73376 -0.29933523 -0.25155011 -0.50329194 -0.14316365 -326.73376 0 800700 -326.73376 -326.73376 -0.0021083235 -0.0074825185 -0.010648259 0.011805807 -326.73376 0 800800 -326.73376 -326.73376 -0.00011219403 -0.00041147191 0.00028152645 -0.00020663662 -326.73376 0 800900 -326.73376 -326.73376 -5.5252501e-06 4.1186491e-05 -3.6598886e-05 -2.1163355e-05 -326.73376 0 801000 -326.73376 -326.73376 3.354275e-09 1.4391932e-08 -1.404327e-08 9.7141631e-09 -326.73376 0 801100 -326.73376 -326.73376 1.280758e-08 -1.8419421e-09 2.2301627e-08 1.7963055e-08 -326.73376 0 801151 -326.73376 -326.73376 -8.5518498e-09 -8.4489742e-09 -9.6280888e-09 -7.5784862e-09 -326.73376 0 Loop time of 1.51395 on 1 procs for 938 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.722755041 -326.733758529 -326.733758529 Force two-norm initial, final = 1.72494 1.97487e-11 Force max component initial, final = 1.65162 1.20072e-11 Final line search alpha, max atom move = 1 1.20072e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.128 | 1.128 | 1.128 | 0.0 | 74.51 Neigh | 0.19923 | 0.19923 | 0.19923 | 0.0 | 13.16 Comm | 0.05886 | 0.05886 | 0.05886 | 0.0 | 3.89 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.02 Modify | 0.0018041 | 0.0018041 | 0.0018041 | 0.0 | 0.12 Other | | 0.1257 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4327 ave 4327 max 4327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 285 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801151 -326.89986 -326.89986 -381.0161 -59.776079 201.84036 -1285.1126 -326.89986 0 801200 -326.90973 -326.90973 19.99905 28.278477 15.05459 16.664083 -326.90973 0 801300 -326.91038 -326.91038 4.288107 5.3117217 9.2623409 -1.7097416 -326.91038 0 801400 -326.91041 -326.91041 -3.6961474 -9.763833 0.11976022 -1.4443694 -326.91041 0 801500 -326.91041 -326.91041 0.091249988 -0.40853377 -0.1027229 0.78500663 -326.91041 0 801600 -326.91041 -326.91041 0.024467709 0.037327821 0.016933774 0.019141532 -326.91041 0 801700 -326.91041 -326.91041 0.00068052134 0.00035712589 0.0020650152 -0.00038057702 -326.91041 0 801733 -326.91041 -326.91041 0.0082943929 0.01021695 0.01273214 0.0019340892 -326.91041 0 Loop time of 0.917743 on 1 procs for 582 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 = -326.899855458 -326.910409053 -326.910409053 Force two-norm initial, final = 1.67985 2.05168e-05 Force max component initial, final = 1.60269 1.58702e-05 Final line search alpha, max atom move = 1 1.58702e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70798 | 0.70798 | 0.70798 | 0.0 | 77.14 Neigh | 0.096046 | 0.096046 | 0.096046 | 0.0 | 10.47 Comm | 0.034231 | 0.034231 | 0.034231 | 0.0 | 3.73 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.12 Other | | 0.07817 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 136 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801733 -327.06589 -327.06589 -294.28602 -73.202661 264.36246 -1074.0179 -327.06589 0 801800 -327.07383 -327.07383 1.4077001 42.406485 -29.554339 -8.6290461 -327.07383 0 801900 -327.07396 -327.07396 0.13261917 0.72126947 -0.19841155 -0.12500041 -327.07396 0 802000 -327.07396 -327.07396 -0.20177428 -0.54058527 0.18721514 -0.2519527 -327.07396 0 802100 -327.07396 -327.07396 0.077423796 0.19602631 -0.1386951 0.17494018 -327.07396 0 802200 -327.07396 -327.07396 0.0026763675 -0.0038379334 0.00099297505 0.010874061 -327.07396 0 802296 -327.07396 -327.07396 4.3387962e-05 0.0001296816 8.2539922e-05 -8.2057641e-05 -327.07396 0 Loop time of 0.869819 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 = -327.065891156 -327.073960097 -327.073960097 Force two-norm initial, final = 1.43425 3.33348e-07 Force max component initial, final = 1.33883 1.61596e-07 Final line search alpha, max atom move = 1 1.61596e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68879 | 0.68879 | 0.68879 | 0.0 | 79.19 Neigh | 0.073936 | 0.073936 | 0.073936 | 0.0 | 8.50 Comm | 0.030118 | 0.030118 | 0.030118 | 0.0 | 3.46 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.12 Other | | 0.07573 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802296 -327.20475 -327.20475 -216.97703 -101.9036 326.35687 -875.38436 -327.20475 0 802300 -327.20805 -327.20805 423.87029 720.01435 575.62514 -24.028617 -327.20805 0 802400 -327.21023 -327.21023 1.6608171 12.855281 -3.4487027 -4.4241272 -327.21023 0 802500 -327.21025 -327.21025 0.85349079 0.29543927 1.4528001 0.81223304 -327.21025 0 802600 -327.21025 -327.21025 2.9393309 4.9367943 2.026484 1.8547145 -327.21025 0 802700 -327.21025 -327.21025 0.30820247 -0.33808644 0.869483 0.39321085 -327.21025 0 802800 -327.21025 -327.21025 0.041563864 -0.070932476 0.036707744 0.15891632 -327.21025 0 802900 -327.21025 -327.21025 0.0018623599 0.0026114121 0.016832134 -0.013856467 -327.21025 0 803000 -327.21025 -327.21025 0.00039038007 0.0047676783 -0.0031954866 -0.00040105149 -327.21025 0 803007 -327.21025 -327.21025 -2.2580691e-05 -4.9548937e-06 3.4903704e-05 -9.7690882e-05 -327.21025 0 Loop time of 1.03885 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.204745289 -327.21025203 -327.21025203 Force two-norm initial, final = 1.21333 1.39292e-06 Force max component initial, final = 1.09086 2.70103e-07 Final line search alpha, max atom move = 1 2.70103e-07 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85786 | 0.85786 | 0.85786 | 0.0 | 82.58 Neigh | 0.049241 | 0.049241 | 0.049241 | 0.0 | 4.74 Comm | 0.035774 | 0.035774 | 0.035774 | 0.0 | 3.44 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0013609 | 0.0013609 | 0.0013609 | 0.0 | 0.13 Other | | 0.09438 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 70 Dangerous builds = 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 : 803007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803007 -327.30711 -327.30711 -159.25626 -219.50459 381.74505 -640.00925 -327.30711 0 803100 -327.31009 -327.31009 -23.254921 -12.114411 -40.381502 -17.268849 -327.31009 0 803200 -327.31017 -327.31017 2.1715994 4.504995 3.2849755 -1.2751722 -327.31017 0 803300 -327.31017 -327.31017 -1.0490523 -4.0051008 1.1277215 -0.26977745 -327.31017 0 803400 -327.31017 -327.31017 -0.041077023 -0.034779853 -0.17909136 0.090640147 -327.31017 0 803500 -327.31017 -327.31017 0.031558804 0.018273975 0.34813554 -0.2717331 -327.31017 0 803600 -327.31017 -327.31017 -0.13395505 -0.16622776 -0.13140575 -0.10423165 -327.31017 0 803700 -327.31017 -327.31017 -0.00043464658 -0.04551968 -0.0041214245 0.048337164 -327.31017 0 803794 -327.31017 -327.31017 0.00057178032 0.00049600189 0.00059202562 0.00062731345 -327.31017 0 Loop time of 1.20663 on 1 procs for 787 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.307111666 -327.310171434 -327.310171434 Force two-norm initial, final = 0.996016 1.79404e-06 Force max component initial, final = 0.79736 7.81663e-07 Final line search alpha, max atom move = 1 7.81663e-07 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95001 | 0.95001 | 0.95001 | 0.0 | 78.73 Neigh | 0.10562 | 0.10562 | 0.10562 | 0.0 | 8.75 Comm | 0.043925 | 0.043925 | 0.043925 | 0.0 | 3.64 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.001509 | 0.001509 | 0.001509 | 0.0 | 0.13 Other | | 0.1054 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 150 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803794 -327.36841 -327.36841 -78.225566 -287.41767 427.71496 -374.97399 -327.36841 0 803800 -327.36921 -327.36921 -111.10655 -54.277963 -109.38804 -169.65364 -327.36921 0 803900 -327.36959 -327.36959 -7.7445655 -6.6918957 -4.6551659 -11.886635 -327.36959 0 804000 -327.36959 -327.36959 -0.17358306 -0.086067494 -0.37432778 -0.060353905 -327.36959 0 804100 -327.36959 -327.36959 0.039192924 0.024524107 0.050277929 0.042776737 -327.36959 0 804200 -327.36959 -327.36959 1.1234139e-06 -1.9588071e-05 1.5829549e-05 7.1287637e-06 -327.36959 0 804297 -327.36959 -327.36959 -1.8649381e-08 -4.2171995e-08 1.0161874e-08 -2.3938021e-08 -327.36959 0 Loop time of 0.737332 on 1 procs for 503 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 = -327.368410763 -327.369592318 -327.369592318 Force two-norm initial, final = 0.806274 8.23997e-11 Force max component initial, final = 0.532783 5.25379e-11 Final line search alpha, max atom move = 1 5.25379e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6057 | 0.6057 | 0.6057 | 0.0 | 82.15 Neigh | 0.038104 | 0.038104 | 0.038104 | 0.0 | 5.17 Comm | 0.025582 | 0.025582 | 0.025582 | 0.0 | 3.47 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.13 Other | | 0.06683 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 54 Dangerous builds = 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 : 804297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804297 -327.38972 -327.38972 -16.077078 -382.6043 456.88681 -122.51375 -327.38972 0 804300 -327.38989 -327.38989 20.981007 36.530396 52.835284 -26.422659 -327.38989 0 804400 -327.39002 -327.39002 -1.105945 -2.0120277 -2.4823243 1.1765169 -327.39002 0 804500 -327.39002 -327.39002 -0.049317219 0.021072714 -0.1042086 -0.064815776 -327.39002 0 804600 -327.39002 -327.39002 -0.0022250176 -0.0025385318 -0.0046349631 0.00049844224 -327.39002 0 804700 -327.39002 -327.39002 1.0379012e-06 0.0003212058 2.293292e-05 -0.00034102502 -327.39002 0 804777 -327.39002 -327.39002 2.1638901e-08 1.9314037e-08 2.3826655e-08 2.1776012e-08 -327.39002 0 Loop time of 0.687286 on 1 procs for 480 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 = -327.389715108 -327.390018362 -327.390018362 Force two-norm initial, final = 0.759484 4.97784e-11 Force max component initial, final = 0.569076 2.96667e-11 Final line search alpha, max atom move = 1 2.96667e-11 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57674 | 0.57674 | 0.57674 | 0.0 | 83.92 Neigh | 0.02266 | 0.02266 | 0.02266 | 0.0 | 3.30 Comm | 0.023193 | 0.023193 | 0.023193 | 0.0 | 3.37 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.13 Other | | 0.06362 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804777 -327.37575 -327.37575 23.718626 -483.21161 464.62221 89.74528 -327.37575 0 804800 -327.37603 -327.37603 4.5253818 17.879337 -0.72175903 -3.5814322 -327.37603 0 804900 -327.37604 -327.37604 -0.21406621 -0.96508464 -1.6381577 1.9610437 -327.37604 0 805000 -327.37604 -327.37604 0.0013657716 -0.21244591 0.18908416 0.027459062 -327.37604 0 805100 -327.37604 -327.37604 0.097398616 0.15011604 0.077113877 0.064965931 -327.37604 0 805200 -327.37604 -327.37604 -0.0093575687 -0.014322335 -0.016488834 0.0027384627 -327.37604 0 805300 -327.37604 -327.37604 -0.00011184495 -0.00012203201 -1.5124383e-07 -0.00021335161 -327.37604 0 805400 -327.37604 -327.37604 -6.252871e-05 -2.7557681e-05 1.9291691e-05 -0.00017932014 -327.37604 0 805500 -327.37604 -327.37604 1.1549521e-06 2.1721823e-06 1.6072352e-06 -3.1456105e-07 -327.37604 0 805600 -327.37604 -327.37604 1.2041041e-08 4.2866734e-08 1.5307778e-08 -2.2051389e-08 -327.37604 0 805626 -327.37604 -327.37604 8.3475013e-10 1.264163e-09 5.8842184e-10 6.5166557e-10 -327.37604 0 Loop time of 1.19359 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.375749441 -327.376036644 -327.376036644 Force two-norm initial, final = 0.843288 5.69849e-12 Force max component initial, final = 0.601855 1.57517e-12 Final line search alpha, max atom move = 1 1.57517e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0236 | 1.0236 | 1.0236 | 0.0 | 85.76 Neigh | 0.016904 | 0.016904 | 0.016904 | 0.0 | 1.42 Comm | 0.038931 | 0.038931 | 0.038931 | 0.0 | 3.26 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.02 Modify | 0.0015862 | 0.0015862 | 0.0015862 | 0.0 | 0.13 Other | | 0.1123 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805626 -327.33605 -327.33605 49.619228 -511.32418 414.49654 245.68532 -327.33605 0 805700 -327.33666 -327.33666 -1.6052567 -2.0761975 -2.1502552 -0.58931723 -327.33666 0 805800 -327.33667 -327.33667 0.27822975 0.62387013 0.049152379 0.16166673 -327.33667 0 805900 -327.33667 -327.33667 0.3374204 -0.27029254 0.86866197 0.41389176 -327.33667 0 806000 -327.33667 -327.33667 -0.009714264 0.015941754 -0.029314782 -0.015769765 -327.33667 0 806076 -327.33667 -327.33667 -0.0032596435 -0.0025253559 -0.003419422 -0.0038341525 -327.33667 0 Loop time of 0.684883 on 1 procs for 450 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.336052829 -327.336673776 -327.336673776 Force two-norm initial, final = 0.879859 7.43532e-06 Force max component initial, final = 0.636884 4.7753e-06 Final line search alpha, max atom move = 1 4.7753e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54737 | 0.54737 | 0.54737 | 0.0 | 79.92 Neigh | 0.052134 | 0.052134 | 0.052134 | 0.0 | 7.61 Comm | 0.024486 | 0.024486 | 0.024486 | 0.0 | 3.58 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.12 Other | | 0.05992 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806076 -327.28168 -327.28168 58.035492 -502.67852 340.38403 336.40096 -327.28168 0 806100 -327.28255 -327.28255 -6.6278695 0.34542017 -7.6894983 -12.53953 -327.28255 0 806200 -327.28261 -327.28261 -3.2568769 -0.69531707 -15.299009 6.2236954 -327.28261 0 806300 -327.28261 -327.28261 0.55683429 0.43100327 0.54720028 0.69229933 -327.28261 0 806400 -327.28261 -327.28261 -0.046577072 -0.029412047 -0.089260726 -0.021058442 -327.28261 0 806500 -327.28261 -327.28261 -0.0012715502 -0.0043612231 0.0064858139 -0.0059392414 -327.28261 0 806600 -327.28261 -327.28261 -0.00099447908 -0.0007658079 -0.0024623298 0.00024470041 -327.28261 0 806700 -327.28261 -327.28261 -2.2638968e-07 -5.8274114e-06 5.0897388e-06 5.8503617e-08 -327.28261 0 806800 -327.28261 -327.28261 6.4035213e-09 -1.9353803e-09 3.5163385e-08 -1.4017441e-08 -327.28261 0 806900 -327.28261 -327.28261 -1.0223329e-08 3.3325817e-09 -2.1856544e-08 -1.2146024e-08 -327.28261 0 806917 -327.28261 -327.28261 3.2755552e-10 1.1590932e-08 -3.8444992e-09 -6.7637666e-09 -327.28261 0 Loop time of 1.22582 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.281679371 -327.282613106 -327.282613106 Force two-norm initial, final = 0.87333 3.43673e-11 Force max component initial, final = 0.626145 1.44437e-11 Final line search alpha, max atom move = 1 1.44437e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0173 | 1.0173 | 1.0173 | 0.0 | 82.99 Neigh | 0.051278 | 0.051278 | 0.051278 | 0.0 | 4.18 Comm | 0.042154 | 0.042154 | 0.042154 | 0.0 | 3.44 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.02 Modify | 0.0016215 | 0.0016215 | 0.0016215 | 0.0 | 0.13 Other | | 0.1132 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806917 -327.22258 -327.22258 84.146422 -443.46814 319.83812 376.06929 -327.22258 0 807000 -327.22365 -327.22365 -2.7260468 -8.00323 1.8677751 -2.0426857 -327.22365 0 807100 -327.22365 -327.22365 -0.22148432 1.482244 -1.5396474 -0.60704947 -327.22365 0 807200 -327.22365 -327.22365 0.0016993325 0.013746649 9.6473729e-05 -0.0087451248 -327.22365 0 807300 -327.22365 -327.22365 0.0019307028 0.013773418 0.0032726998 -0.011254009 -327.22365 0 807400 -327.22365 -327.22365 -7.5187546e-06 -1.6863563e-05 -1.2230755e-05 6.5380544e-06 -327.22365 0 807491 -327.22365 -327.22365 6.9107569e-08 1.167743e-07 3.0627059e-08 5.9921349e-08 -327.22365 0 Loop time of 0.833402 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 = -327.222581886 -327.223654788 -327.223654788 Force two-norm initial, final = 0.837977 1.75047e-10 Force max component initial, final = 0.552423 1.4552e-10 Final line search alpha, max atom move = 1 1.4552e-10 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69381 | 0.69381 | 0.69381 | 0.0 | 83.25 Neigh | 0.032652 | 0.032652 | 0.032652 | 0.0 | 3.92 Comm | 0.028444 | 0.028444 | 0.028444 | 0.0 | 3.41 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.13 Other | | 0.07722 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 46 Dangerous builds = 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 : 807491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807491 -327.16658 -327.16658 97.329064 -361.08567 291.15128 361.92159 -327.16658 0 807500 -327.16727 -327.16727 -122.05087 -240.70224 -98.568707 -26.881661 -327.16727 0 807600 -327.16753 -327.16753 2.5130925 4.9094677 -5.835779 8.4655889 -327.16753 0 807700 -327.16753 -327.16753 -0.16377774 -0.11097905 0.10855909 -0.48891325 -327.16753 0 807800 -327.16753 -327.16753 -0.25429339 -0.10574312 -0.37916253 -0.2779745 -327.16753 0 807900 -327.16753 -327.16753 0.0036060815 0.040109551 0.280319 -0.30961031 -327.16753 0 808000 -327.16753 -327.16753 0.0026828818 0.0026887382 0.0047114177 0.0006484896 -327.16753 0 808064 -327.16753 -327.16753 0.0002673612 0.00043145734 -0.00024262124 0.0006132475 -327.16753 0 Loop time of 0.847098 on 1 procs for 573 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.166576735 -327.167528255 -327.167528255 Force two-norm initial, final = 0.744577 1.01104e-06 Force max component initial, final = 0.45088 7.63926e-07 Final line search alpha, max atom move = 1 7.63926e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69243 | 0.69243 | 0.69243 | 0.0 | 81.74 Neigh | 0.046744 | 0.046744 | 0.046744 | 0.0 | 5.52 Comm | 0.029638 | 0.029638 | 0.029638 | 0.0 | 3.50 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.13 Other | | 0.07701 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 66 Dangerous builds = 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 : 808064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808064 -327.11964 -327.11964 83.109172 -271.36212 220.89072 299.79892 -327.11964 0 808100 -327.12023 -327.12023 -8.1849 -2.8470908 -13.701013 -8.0065964 -327.12023 0 808200 -327.12027 -327.12027 0.079196005 -0.01778002 -0.059736702 0.31510474 -327.12027 0 808300 -327.12027 -327.12027 -0.18709532 -0.13317143 -0.24306329 -0.18505124 -327.12027 0 808400 -327.12027 -327.12027 0.055835198 0.035143582 0.072487577 0.059874434 -327.12027 0 808500 -327.12027 -327.12027 -3.1857628e-05 7.5730824e-05 -5.8868372e-05 -0.00011243533 -327.12027 0 808588 -327.12027 -327.12027 -7.7821632e-08 4.0706983e-07 -1.1466216e-06 5.0608691e-07 -327.12027 0 Loop time of 0.76919 on 1 procs for 524 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.119639865 -327.120274496 -327.120274496 Force two-norm initial, final = 0.58408 1.93663e-09 Force max component initial, final = 0.373524 1.42854e-09 Final line search alpha, max atom move = 1 1.42854e-09 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63259 | 0.63259 | 0.63259 | 0.0 | 82.24 Neigh | 0.038044 | 0.038044 | 0.038044 | 0.0 | 4.95 Comm | 0.026808 | 0.026808 | 0.026808 | 0.0 | 3.49 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.13 Other | | 0.07059 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808588 -327.08619 -327.08619 77.680259 -147.05345 165.95204 214.14218 -327.08619 0 808600 -327.08644 -327.08644 -10.820936 -0.77254988 -6.6962883 -24.99397 -327.08644 0 808700 -327.0865 -327.0865 -0.41909962 -0.21679019 -0.29491402 -0.74559466 -327.0865 0 808800 -327.0865 -327.0865 -0.0045727532 0.061457881 0.079720784 -0.15489692 -327.0865 0 808900 -327.0865 -327.0865 -0.051828113 -0.015883838 -0.040783447 -0.098817055 -327.0865 0 808968 -327.0865 -327.0865 -0.00024781339 -0.0015277754 -0.0015151776 0.0022995128 -327.0865 0 Loop time of 0.555927 on 1 procs for 380 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.086190135 -327.086503248 -327.086503248 Force two-norm initial, final = 0.391478 1.15322e-05 Force max component initial, final = 0.266826 2.8652e-06 Final line search alpha, max atom move = 1 2.8652e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45898 | 0.45898 | 0.45898 | 0.0 | 82.56 Neigh | 0.025484 | 0.025484 | 0.025484 | 0.0 | 4.58 Comm | 0.019291 | 0.019291 | 0.019291 | 0.0 | 3.47 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.13 Other | | 0.05135 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808968 -327.07086 -327.07086 147.6602 76.552182 157.91104 208.51736 -327.07086 0 809000 -327.07103 -327.07103 -17.764238 -41.2876 -3.3067974 -8.6983166 -327.07103 0 809100 -327.07105 -327.07105 1.0984961 0.63943865 1.6753213 0.98072827 -327.07105 0 809200 -327.07105 -327.07105 1.55883 1.5216241 2.53992 0.61494576 -327.07105 0 809300 -327.07105 -327.07105 0.23153433 0.014043825 0.4285385 0.25202065 -327.07105 0 809400 -327.07105 -327.07105 0.010298371 0.11014963 0.015136932 -0.094391445 -327.07105 0 809500 -327.07105 -327.07105 -0.0021338764 -0.0013883897 -0.0022775609 -0.0027356785 -327.07105 0 809600 -327.07105 -327.07105 -2.2699222e-05 -7.1465359e-05 -2.1757641e-05 2.5125334e-05 -327.07105 0 809700 -327.07105 -327.07105 -6.2470514e-06 -6.3895723e-06 -6.4019353e-06 -5.9496467e-06 -327.07105 0 809744 -327.07105 -327.07105 -1.2427291e-10 1.9562426e-09 -1.6490266e-09 -6.8003473e-10 -327.07105 0 Loop time of 1.09083 on 1 procs for 776 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.070855463 -327.071050469 -327.071050469 Force two-norm initial, final = 0.343176 1.63483e-11 Force max component initial, final = 0.259838 3.57854e-12 Final line search alpha, max atom move = 1 3.57854e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93029 | 0.93029 | 0.93029 | 0.0 | 85.28 Neigh | 0.019834 | 0.019834 | 0.019834 | 0.0 | 1.82 Comm | 0.035945 | 0.035945 | 0.035945 | 0.0 | 3.30 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.0014668 | 0.0014668 | 0.0014668 | 0.0 | 0.13 Other | | 0.1031 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 809744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809744 -327.07463 -327.07463 46.514411 78.091637 -0.1973445 61.648942 -327.07463 0 809800 -327.0747 -327.0747 -7.1134599 -5.1521076 -14.011047 -2.1772247 -327.0747 0 809900 -327.07471 -327.07471 -1.2248124 -0.30911174 -0.65975235 -2.705573 -327.07471 0 810000 -327.07471 -327.07471 0.22620998 0.31932399 0.10710998 0.25219597 -327.07471 0 810100 -327.07471 -327.07471 0.01300009 -0.045862705 0.61959182 -0.53472884 -327.07471 0 810200 -327.07471 -327.07471 -9.6711931e-05 7.8252118e-05 -0.00010941155 -0.00025897636 -327.07471 0 810277 -327.07471 -327.07471 0.00031429731 0.0004246258 0.00016900749 0.00034925865 -327.07471 0 Loop time of 0.757439 on 1 procs for 533 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.074630099 -327.074710193 -327.074710193 Force two-norm initial, final = 0.126948 7.19405e-07 Force max component initial, final = 0.097326 5.29215e-07 Final line search alpha, max atom move = 1 5.29215e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63882 | 0.63882 | 0.63882 | 0.0 | 84.34 Neigh | 0.021147 | 0.021147 | 0.021147 | 0.0 | 2.79 Comm | 0.025356 | 0.025356 | 0.025356 | 0.0 | 3.35 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.13 Other | | 0.07097 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 810277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810277 -327.09712 -327.09712 -88.108513 54.046431 -155.1891 -163.18287 -327.09712 0 810300 -327.0973 -327.0973 -3.3545615 -4.2153147 -3.3188989 -2.5294708 -327.0973 0 810400 -327.09731 -327.09731 0.90496214 0.1819476 0.77388041 1.7590584 -327.09731 0 810500 -327.09731 -327.09731 -0.30413977 0.53536286 -0.74368707 -0.70409511 -327.09731 0 810600 -327.09731 -327.09731 0.031587852 -0.56705957 0.05444636 0.60737676 -327.09731 0 810700 -327.09731 -327.09731 0.014644867 0.17774164 0.060710429 -0.19451747 -327.09731 0 810800 -327.09731 -327.09731 1.6342218e-05 4.8672963e-05 -2.8456687e-05 2.8810379e-05 -327.09731 0 810900 -327.09731 -327.09731 2.2547788e-05 8.8288745e-07 5.4385126e-06 6.1321963e-05 -327.09731 0 811000 -327.09731 -327.09731 -2.5273639e-08 -4.8214262e-08 5.5865922e-08 -8.3472575e-08 -327.09731 0 811090 -327.09731 -327.09731 -3.2424746e-09 -3.6160512e-09 -1.4542811e-09 -4.6570915e-09 -327.09731 0 Loop time of 1.15231 on 1 procs for 813 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.097119666 -327.097314222 -327.097314222 Force two-norm initial, final = 0.294863 1.29235e-11 Force max component initial, final = 0.203385 5.80428e-12 Final line search alpha, max atom move = 1 5.80428e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9723 | 0.9723 | 0.9723 | 0.0 | 84.38 Neigh | 0.0316 | 0.0316 | 0.0316 | 0.0 | 2.74 Comm | 0.038508 | 0.038508 | 0.038508 | 0.0 | 3.34 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.02 Modify | 0.0015402 | 0.0015402 | 0.0015402 | 0.0 | 0.13 Other | | 0.1081 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 811090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811090 -327.13453 -327.13453 -62.016139 225.12424 -170.21801 -240.95465 -327.13453 0 811100 -327.13487 -327.13487 -84.878873 -26.099487 -141.12841 -87.408716 -327.13487 0 811200 -327.13497 -327.13497 -0.29852386 -4.7640877 -2.4529723 6.3214885 -327.13497 0 811300 -327.13497 -327.13497 0.53150919 1.0675926 1.2724953 -0.74556025 -327.13497 0 811400 -327.13497 -327.13497 0.013857909 -0.03694257 0.055779795 0.022736501 -327.13497 0 811500 -327.13497 -327.13497 0.0044729959 -0.00046896645 -0.014539023 0.028426977 -327.13497 0 811550 -327.13497 -327.13497 0.00015292292 0.00064323699 0.00081748009 -0.0010019483 -327.13497 0 Loop time of 0.689231 on 1 procs for 460 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.134527636 -327.134968267 -327.134968267 Force two-norm initial, final = 0.471038 3.11078e-06 Force max component initial, final = 0.30029 1.24874e-06 Final line search alpha, max atom move = 1 1.24874e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55289 | 0.55289 | 0.55289 | 0.0 | 80.22 Neigh | 0.049291 | 0.049291 | 0.049291 | 0.0 | 7.15 Comm | 0.024549 | 0.024549 | 0.024549 | 0.0 | 3.56 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.13 Other | | 0.06149 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811550 -327.18237 -327.18237 -78.199637 314.86876 -237.88382 -311.58385 -327.18237 0 811600 -327.1831 -327.1831 3.0605869 17.137614 -2.5835283 -5.372325 -327.1831 0 811700 -327.18313 -327.18313 0.56000935 0.14328063 0.1334193 1.4033281 -327.18313 0 811800 -327.18313 -327.18313 0.0031401114 0.051680481 0.0679142 -0.11017435 -327.18313 0 811869 -327.18313 -327.18313 0.0010992946 0.00074196927 0.0033384471 -0.00078253259 -327.18313 0 Loop time of 0.484741 on 1 procs for 319 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.182373258 -327.183128766 -327.183128766 Force two-norm initial, final = 0.637233 1.11517e-05 Force max component initial, final = 0.392379 4.16051e-06 Final line search alpha, max atom move = 1 4.16051e-06 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3814 | 0.3814 | 0.3814 | 0.0 | 78.68 Neigh | 0.042217 | 0.042217 | 0.042217 | 0.0 | 8.71 Comm | 0.017709 | 0.017709 | 0.017709 | 0.0 | 3.65 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.13 Other | | 0.04272 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811869 -327.23554 -327.23554 -68.570561 400.62275 -265.24495 -341.08949 -327.23554 0 811900 -327.23641 -327.23641 -60.750032 -26.631553 -58.128425 -97.490119 -327.23641 0 812000 -327.23648 -327.23648 -0.33840655 -0.61060397 0.83788486 -1.2425005 -327.23648 0 812100 -327.23648 -327.23648 -0.091060099 0.45675533 -0.51886582 -0.2110698 -327.23648 0 812200 -327.23648 -327.23648 -0.0092836969 0.023945934 0.0061715946 -0.057968619 -327.23648 0 812300 -327.23648 -327.23648 -0.00011432435 -0.00068389814 -0.00057203044 0.00091295553 -327.23648 0 812358 -327.23648 -327.23648 -8.0223314e-05 0.00026890246 -0.00048431612 -2.5256286e-05 -327.23648 0 Loop time of 0.71287 on 1 procs for 489 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 = -327.235541021 -327.236483663 -327.236483663 Force two-norm initial, final = 0.745295 6.92835e-07 Force max component initial, final = 0.499202 6.0355e-07 Final line search alpha, max atom move = 1 6.0355e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58679 | 0.58679 | 0.58679 | 0.0 | 82.31 Neigh | 0.034386 | 0.034386 | 0.034386 | 0.0 | 4.82 Comm | 0.024817 | 0.024817 | 0.024817 | 0.0 | 3.48 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.13 Other | | 0.06578 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 812358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812358 -327.28755 -327.28755 -82.600512 452.92247 -327.72019 -373.00381 -327.28755 0 812400 -327.28858 -327.28858 -2.9517896 -4.3892414 -8.2859171 3.8197898 -327.28858 0 812500 -327.28864 -327.28864 -0.20098532 0.11085279 -1.7786285 1.0648197 -327.28864 0 812600 -327.28864 -327.28864 -0.26215372 -0.82415402 0.25184458 -0.21415172 -327.28864 0 812700 -327.28864 -327.28864 0.16157214 0.13485234 0.35884864 -0.0089845629 -327.28864 0 812800 -327.28864 -327.28864 0.0076860963 -0.0016807256 0.0067335355 0.018005479 -327.28864 0 812900 -327.28864 -327.28864 0.00091616615 0.0017183357 0.00079427284 0.00023588996 -327.28864 0 812914 -327.28864 -327.28864 4.4756958e-05 1.4919347e-05 4.5465072e-05 7.3886453e-05 -327.28864 0 Loop time of 0.82533 on 1 procs for 556 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 = -327.287549512 -327.288636206 -327.288636206 Force two-norm initial, final = 0.847093 1.87617e-07 Force max component initial, final = 0.56433 9.20686e-08 Final line search alpha, max atom move = 1 9.20686e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67287 | 0.67287 | 0.67287 | 0.0 | 81.53 Neigh | 0.047888 | 0.047888 | 0.047888 | 0.0 | 5.80 Comm | 0.028791 | 0.028791 | 0.028791 | 0.0 | 3.49 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.03 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.13 Other | | 0.07448 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812914 -327.33103 -327.33103 -136.22687 417.90625 -419.86169 -406.72516 -327.33103 0 813000 -327.33206 -327.33206 1.3562339 10.716482 -3.174682 -3.4730986 -327.33206 0 813100 -327.33207 -327.33207 -0.87444719 -4.0609134 -1.5077406 2.9453125 -327.33207 0 813200 -327.33207 -327.33207 0.03620752 -0.072992588 0.22449414 -0.042878991 -327.33207 0 813300 -327.33207 -327.33207 -0.064819273 -0.10139374 0.0064264541 -0.099490536 -327.33207 0 813400 -327.33207 -327.33207 0.0014852315 -0.017128962 0.0047342656 0.016850391 -327.33207 0 813500 -327.33207 -327.33207 -7.0448415e-07 6.5237555e-06 -1.2423634e-05 3.7864256e-06 -327.33207 0 813507 -327.33207 -327.33207 -5.58414e-06 -2.094332e-05 -6.0494896e-06 1.0240389e-05 -327.33207 0 Loop time of 0.870601 on 1 procs for 593 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.331028107 -327.332067776 -327.332067776 Force two-norm initial, final = 0.902591 5.62142e-08 Force max component initial, final = 0.523084 2.608e-08 Final line search alpha, max atom move = 1 2.608e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71302 | 0.71302 | 0.71302 | 0.0 | 81.90 Neigh | 0.046435 | 0.046435 | 0.046435 | 0.0 | 5.33 Comm | 0.03048 | 0.03048 | 0.03048 | 0.0 | 3.50 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.13 Other | | 0.07935 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813507 -327.35652 -327.35652 -107.41996 415.66388 -486.24673 -251.67702 -327.35652 0 813600 -327.3571 -327.3571 -1.2968431 -5.5786923 1.7206584 -0.03249547 -327.3571 0 813700 -327.3571 -327.3571 -0.99514074 -2.0220589 -2.4980452 1.5346819 -327.3571 0 813800 -327.3571 -327.3571 -0.81147694 -0.52599749 -1.3402528 -0.56818058 -327.3571 0 813900 -327.3571 -327.3571 -0.10632504 -0.17222739 -0.01718522 -0.1295625 -327.3571 0 814000 -327.3571 -327.3571 -0.12166173 -0.18679816 -0.14761904 -0.030567992 -327.3571 0 814100 -327.3571 -327.3571 -0.18383537 -0.26060507 0.23108694 -0.52198797 -327.3571 0 814200 -327.3571 -327.3571 -0.12109672 -0.1205637 -0.092484851 -0.15024162 -327.3571 0 814300 -327.3571 -327.3571 -0.13882324 -0.11138902 -0.040982751 -0.26409793 -327.3571 0 814400 -327.3571 -327.3571 0.0042442904 -0.0027847593 0.005468854 0.010048777 -327.3571 0 814401 -327.3571 -327.3571 1.9442158e-05 0.00018301469 0.0011107274 -0.0012354156 -327.3571 0 Loop time of 1.28182 on 1 procs for 894 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 = -327.356518777 -327.357104495 -327.357104495 Force two-norm initial, final = 0.859479 3.95115e-06 Force max component initial, final = 0.605708 1.53895e-06 Final line search alpha, max atom move = 1 1.53895e-06 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0705 | 1.0705 | 1.0705 | 0.0 | 83.52 Neigh | 0.045035 | 0.045035 | 0.045035 | 0.0 | 3.51 Comm | 0.044086 | 0.044086 | 0.044086 | 0.0 | 3.44 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.02 Modify | 0.0017352 | 0.0017352 | 0.0017352 | 0.0 | 0.14 Other | | 0.1202 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814401 -327.35256 -327.35256 41.335368 507.30804 -458.95647 75.654539 -327.35256 0 814500 -327.35286 -327.35286 3.9495425 -0.16986128 -2.5201878 14.538677 -327.35286 0 814600 -327.35286 -327.35286 -0.0066282261 2.3745703 -2.6312127 0.23675765 -327.35286 0 814700 -327.35286 -327.35286 0.30941301 0.13798741 0.20733182 0.5829198 -327.35286 0 814800 -327.35286 -327.35286 0.44726457 0.28796553 0.17904387 0.8747843 -327.35286 0 814900 -327.35286 -327.35286 -1.4718656e-05 0.0090459365 0.10679042 -0.11588051 -327.35286 0 815000 -327.35286 -327.35286 0.07486077 0.013646645 0.080786234 0.13014943 -327.35286 0 815065 -327.35286 -327.35286 0.040740482 0.030523823 0.003141233 0.08855639 -327.35286 0 Loop time of 0.943867 on 1 procs for 664 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.352562155 -327.35286111 -327.35286111 Force two-norm initial, final = 0.857892 0.000127175 Force max component initial, final = 0.631877 0.000110302 Final line search alpha, max atom move = 1 0.000110302 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7963 | 0.7963 | 0.7963 | 0.0 | 84.37 Neigh | 0.025091 | 0.025091 | 0.025091 | 0.0 | 2.66 Comm | 0.031909 | 0.031909 | 0.031909 | 0.0 | 3.38 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.0012882 | 0.0012882 | 0.0012882 | 0.0 | 0.14 Other | | 0.08912 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815065 -327.31204 -327.31204 65.365043 301.77212 -408.44618 302.76919 -327.31204 0 815100 -327.31272 -327.31272 21.500663 55.45223 2.6772321 6.3725261 -327.31272 0 815200 -327.31281 -327.31281 -3.6973895 -0.16956365 -5.5222765 -5.4003283 -327.31281 0 815300 -327.31281 -327.31281 0.21979182 0.61192061 0.13953458 -0.092079734 -327.31281 0 815400 -327.31281 -327.31281 0.81713721 1.2226306 0.44413678 0.78464426 -327.31281 0 815500 -327.31281 -327.31281 -0.53906478 -0.75023533 -0.66536696 -0.20159205 -327.31281 0 815600 -327.31281 -327.31281 0.14946856 0.24363392 -0.0045499047 0.20932165 -327.31281 0 815700 -327.31281 -327.31281 0.15635176 0.20469971 0.018573499 0.24578208 -327.31281 0 815800 -327.31281 -327.31281 -0.047346958 -0.031925549 -0.057759884 -0.05235544 -327.31281 0 815900 -327.31281 -327.31281 -0.00035861389 -0.00058976815 -0.00027576453 -0.00021030899 -327.31281 0 815928 -327.31281 -327.31281 -2.9503315e-05 0.00074899998 -0.00070187415 -0.00013563578 -327.31281 0 Loop time of 1.24928 on 1 procs for 863 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.312038518 -327.312808694 -327.312808694 Force two-norm initial, final = 0.743975 1.29162e-06 Force max component initial, final = 0.50876 9.32821e-07 Final line search alpha, max atom move = 1 9.32821e-07 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0344 | 1.0344 | 1.0344 | 0.0 | 82.80 Neigh | 0.053732 | 0.053732 | 0.053732 | 0.0 | 4.30 Comm | 0.043253 | 0.043253 | 0.043253 | 0.0 | 3.46 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.02 Modify | 0.0016458 | 0.0016458 | 0.0016458 | 0.0 | 0.13 Other | | 0.116 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 77 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815928 -327.23303 -327.23303 194.65437 299.41154 -341.58014 626.1317 -327.23303 0 816000 -327.2355 -327.2355 -30.019088 -17.376764 -51.178315 -21.502185 -327.2355 0 816100 -327.23554 -327.23554 -3.2726602 -3.0394813 -3.152289 -3.6262103 -327.23554 0 816200 -327.23554 -327.23554 -0.078748712 -0.36960822 0.35142981 -0.21806772 -327.23554 0 816300 -327.23554 -327.23554 -0.021457368 -0.018778745 -0.022648489 -0.02294487 -327.23554 0 816400 -327.23554 -327.23554 -1.7829368e-06 -5.486606e-05 -6.3109445e-05 0.00011262669 -327.23554 0 816487 -327.23554 -327.23554 1.8965867e-07 1.5485357e-07 1.7640782e-07 2.3771462e-07 -327.23554 0 Loop time of 0.813921 on 1 procs for 559 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 = -327.233027057 -327.235537464 -327.235537464 Force two-norm initial, final = 0.986467 4.28562e-10 Force max component initial, final = 0.779983 2.96095e-10 Final line search alpha, max atom move = 1 2.96095e-10 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.667 | 0.667 | 0.667 | 0.0 | 81.95 Neigh | 0.042087 | 0.042087 | 0.042087 | 0.0 | 5.17 Comm | 0.028619 | 0.028619 | 0.028619 | 0.0 | 3.52 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.14 Other | | 0.07495 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816487 -327.1159 -327.1159 225.97283 167.26576 -337.34807 848.0008 -327.1159 0 816500 -327.1198 -327.1198 20.441999 -83.881492 27.373934 117.83356 -327.1198 0 816600 -327.12059 -327.12059 -4.6798211 -6.7017655 2.3867797 -9.7244777 -327.12059 0 816700 -327.12061 -327.12061 -1.3408683 -1.453688 -0.98372051 -1.5851964 -327.12061 0 816800 -327.12061 -327.12061 -0.78551587 -1.0396738 -0.68767601 -0.62919781 -327.12061 0 816900 -327.12061 -327.12061 0.73103059 0.75274883 0.91121285 0.52913009 -327.12061 0 817000 -327.12061 -327.12061 -0.0014884344 8.5418369e-05 0.0025468429 -0.0070975643 -327.12061 0 817100 -327.12061 -327.12061 0.0033668603 0.0065948306 0.0046854907 -0.0011797404 -327.12061 0 817200 -327.12061 -327.12061 -2.9469487e-05 -1.7230934e-05 -3.2995059e-05 -3.8182468e-05 -327.12061 0 817300 -327.12061 -327.12061 -2.8346364e-09 -1.2454737e-08 -1.6327005e-08 2.0277832e-08 -327.12061 0 817342 -327.12061 -327.12061 7.2391295e-09 1.4442257e-08 2.4904167e-08 -1.7629036e-08 -327.12061 0 Loop time of 1.25444 on 1 procs for 855 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 = -327.115903938 -327.120607668 -327.120607668 Force two-norm initial, final = 1.19519 5.00513e-11 Force max component initial, final = 1.05657 3.1043e-11 Final line search alpha, max atom move = 1 3.1043e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0208 | 1.0208 | 1.0208 | 0.0 | 81.38 Neigh | 0.072255 | 0.072255 | 0.072255 | 0.0 | 5.76 Comm | 0.044557 | 0.044557 | 0.044557 | 0.0 | 3.55 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.02 Modify | 0.0016615 | 0.0016615 | 0.0016615 | 0.0 | 0.13 Other | | 0.1149 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817342 -326.9667 -326.9667 249.89038 30.637177 -320.85402 1039.888 -326.9667 0 817400 -326.97362 -326.97362 -21.687163 -63.17585 52.336741 -54.222379 -326.97362 0 817500 -326.9738 -326.9738 3.7597802 -1.6321928 3.9583386 8.9531947 -326.9738 0 817600 -326.97381 -326.97381 -0.6698337 1.5810688 1.3056567 -4.8962266 -326.97381 0 817700 -326.97381 -326.97381 0.014035714 0.06814205 0.018258196 -0.044293103 -326.97381 0 817800 -326.97381 -326.97381 -0.022360615 -0.069832865 0.094465719 -0.0917147 -326.97381 0 817859 -326.97381 -326.97381 -0.00048857202 0.00094003198 0.0012793749 -0.0036851229 -326.97381 0 Loop time of 0.797086 on 1 procs for 517 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 = -326.966701249 -326.973807347 -326.973807347 Force two-norm initial, final = 1.40971 8.86207e-06 Force max component initial, final = 1.29595 4.59156e-06 Final line search alpha, max atom move = 1 4.59156e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61838 | 0.61838 | 0.61838 | 0.0 | 77.58 Neigh | 0.078686 | 0.078686 | 0.078686 | 0.0 | 9.87 Comm | 0.029831 | 0.029831 | 0.029831 | 0.0 | 3.74 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.13 Other | | 0.06902 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4327 ave 4327 max 4327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 113 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817859 -326.79711 -326.79711 356.96912 80.708276 -255.35047 1245.5495 -326.79711 0 817900 -326.80629 -326.80629 2.4415767 98.160099 38.572553 -129.40792 -326.80629 0 818000 -326.80682 -326.80682 6.2327393 11.749876 1.579524 5.368818 -326.80682 0 818100 -326.80683 -326.80683 1.3240363 -0.29077386 0.11322363 4.1496591 -326.80683 0 818200 -326.80683 -326.80683 0.00082417883 -0.025273977 0.070617414 -0.042870901 -326.80683 0 818235 -326.80683 -326.80683 0.0021164723 -0.019695187 0.016024125 0.010020479 -326.80683 0 Loop time of 0.587723 on 1 procs for 376 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 = -326.797109536 -326.806830372 -326.806830372 Force two-norm initial, final = 1.65111 3.51337e-05 Force max component initial, final = 1.55265 2.45616e-05 Final line search alpha, max atom move = 1 2.45616e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44853 | 0.44853 | 0.44853 | 0.0 | 76.32 Neigh | 0.065719 | 0.065719 | 0.065719 | 0.0 | 11.18 Comm | 0.022484 | 0.022484 | 0.022484 | 0.0 | 3.83 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.12 Other | | 0.05016 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818235 -326.61878 -326.61878 311.06216 -184.90479 -209.86805 1327.9593 -326.61878 0 818300 -326.62923 -326.62923 -16.497421 -72.648492 25.890554 -2.7343266 -326.62923 0 818400 -326.62943 -326.62943 -1.7588056 -4.9656158 6.026331 -6.3371321 -326.62943 0 818500 -326.62943 -326.62943 -0.79190656 -1.5160817 -0.41395429 -0.44568364 -326.62943 0 818600 -326.62943 -326.62943 -0.021954462 -0.028772341 -0.017396723 -0.019694324 -326.62943 0 818669 -326.62943 -326.62943 -0.00056024475 0.0082092184 -0.0019427 -0.0079472526 -326.62943 0 Loop time of 0.64964 on 1 procs for 434 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.618778539 -326.629433754 -326.629433754 Force two-norm initial, final = 1.75763 1.51064e-05 Force max component initial, final = 1.65601 1.02427e-05 Final line search alpha, max atom move = 1 1.02427e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5179 | 0.5179 | 0.5179 | 0.0 | 79.72 Neigh | 0.0491 | 0.0491 | 0.0491 | 0.0 | 7.56 Comm | 0.023679 | 0.023679 | 0.023679 | 0.0 | 3.64 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.13 Other | | 0.05799 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 70 Dangerous builds = 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 : 818669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818669 -326.43885 -326.43885 319.79111 -245.4302 -162.11977 1366.9233 -326.43885 0 818700 -326.44892 -326.44892 -6.0734703 -38.540407 11.629758 8.6902383 -326.44892 0 818800 -326.44974 -326.44974 -10.307242 -3.2567097 -21.630894 -6.0341224 -326.44974 0 818900 -326.44975 -326.44975 1.0376853 2.1874937 -0.65071549 1.5762777 -326.44975 0 819000 -326.44975 -326.44975 -0.21778667 0.66360251 -1.4472231 0.13026061 -326.44975 0 819100 -326.44975 -326.44975 0.26785697 0.19972668 0.38799226 0.21585197 -326.44975 0 819200 -326.44975 -326.44975 0.060756645 -0.16729527 0.16777084 0.18179436 -326.44975 0 819300 -326.44975 -326.44975 0.046691743 0.039827876 0.065317005 0.034930348 -326.44975 0 819400 -326.44975 -326.44975 0.0037119331 0.0043694802 0.0037614369 0.0030048821 -326.44975 0 819426 -326.44975 -326.44975 -0.0027573058 -0.0030756278 -0.0025301632 -0.0026661264 -326.44975 0 Loop time of 1.12952 on 1 procs for 757 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 = -326.438845569 -326.449753924 -326.449753924 Force two-norm initial, final = 1.80948 6.13012e-06 Force max component initial, final = 1.7052 3.83898e-06 Final line search alpha, max atom move = 1 3.83898e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90341 | 0.90341 | 0.90341 | 0.0 | 79.98 Neigh | 0.083146 | 0.083146 | 0.083146 | 0.0 | 7.36 Comm | 0.040557 | 0.040557 | 0.040557 | 0.0 | 3.59 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.0014362 | 0.0014362 | 0.0014362 | 0.0 | 0.13 Other | | 0.1008 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819426 -326.26636 -326.26636 260.99386 -388.0236 -149.07427 1320.0794 -326.26636 0 819500 -326.27611 -326.27611 19.806347 6.1095958 80.20727 -26.897826 -326.27611 0 819600 -326.27631 -326.27631 0.11575437 0.41550648 0.081640968 -0.14988434 -326.27631 0 819700 -326.27631 -326.27631 -0.49419778 2.7359926 -2.490191 -1.728395 -326.27631 0 819800 -326.27631 -326.27631 -0.10972887 -0.021875514 -0.046416956 -0.26089415 -326.27631 0 819900 -326.27631 -326.27631 -0.0032160396 0.00024211626 -0.0072817805 -0.0026084546 -326.27631 0 819928 -326.27631 -326.27631 -0.005486335 -0.0003028138 -0.0059290015 -0.01022719 -326.27631 0 Loop time of 0.766797 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 = -326.266358153 -326.276311037 -326.276311037 Force two-norm initial, final = 1.78698 1.92518e-05 Force max component initial, final = 1.64738 1.27604e-05 Final line search alpha, max atom move = 1 1.27604e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60093 | 0.60093 | 0.60093 | 0.0 | 78.37 Neigh | 0.069409 | 0.069409 | 0.069409 | 0.0 | 9.05 Comm | 0.028312 | 0.028312 | 0.028312 | 0.0 | 3.69 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.13 Other | | 0.06703 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819928 -326.28323 -326.28323 -11.893064 -2.3830486 17.729874 -51.026019 -326.28323 0 820000 -326.28325 -326.28325 0.94515168 2.0283139 -1.099202 1.9063432 -326.28325 0 820100 -326.28325 -326.28325 0.1846301 0.1304947 0.30327565 0.12011995 -326.28325 0 820200 -326.28325 -326.28325 0.4118334 0.69144421 0.54369767 0.00035833501 -326.28325 0 820300 -326.28325 -326.28325 0.0021646533 0.00096080798 0.0032217538 0.002311398 -326.28325 0 820400 -326.28325 -326.28325 -1.3428157e-08 -2.7507578e-06 -1.5741633e-06 4.2846366e-06 -326.28325 0 820447 -326.28325 -326.28325 -3.6544938e-09 -1.8671761e-09 2.9797344e-09 -1.207604e-08 -326.28325 0 Loop time of 0.726752 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 = -326.283230044 -326.283246769 -326.283246769 Force two-norm initial, final = 0.0699309 3.75581e-11 Force max component initial, final = 0.0636993 1.50754e-11 Final line search alpha, max atom move = 1 1.50754e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62075 | 0.62075 | 0.62075 | 0.0 | 85.41 Neigh | 0.011345 | 0.011345 | 0.011345 | 0.0 | 1.56 Comm | 0.024072 | 0.024072 | 0.024072 | 0.0 | 3.31 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.14 Other | | 0.06942 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820447 -326.1162 -326.1162 218.69702 -403.97179 -127.0079 1187.0707 -326.1162 0 820500 -326.12399 -326.12399 -2.6504762 -45.693976 -45.688703 83.43125 -326.12399 0 820600 -326.12439 -326.12439 -2.1718693 5.8762486 -9.3744848 -3.0173717 -326.12439 0 820700 -326.12439 -326.12439 -0.96886994 -1.0284371 -1.9238402 0.045667541 -326.12439 0 820800 -326.12439 -326.12439 -1.0299136 -10.080037 2.1430687 4.8472277 -326.12439 0 820900 -326.12439 -326.12439 -0.0026894207 -0.022135533 -0.010878733 0.024946003 -326.12439 0 821000 -326.12439 -326.12439 -0.0042265963 -0.0040429502 -0.0050708823 -0.0035659564 -326.12439 0 821100 -326.12439 -326.12439 -5.2731494e-06 -4.1112062e-05 1.1400145e-05 1.389247e-05 -326.12439 0 821168 -326.12439 -326.12439 8.1014399e-07 1.0099354e-06 5.0474529e-07 9.1575127e-07 -326.12439 0 Loop time of 1.08294 on 1 procs for 721 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.116203007 -326.124393823 -326.124393823 Force two-norm initial, final = 1.62873 1.83923e-09 Force max component initial, final = 1.48188 1.26142e-09 Final line search alpha, max atom move = 1 1.26142e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86535 | 0.86535 | 0.86535 | 0.0 | 79.91 Neigh | 0.080463 | 0.080463 | 0.080463 | 0.0 | 7.43 Comm | 0.039057 | 0.039057 | 0.039057 | 0.0 | 3.61 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.0014174 | 0.0014174 | 0.0014174 | 0.0 | 0.13 Other | | 0.09643 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 113 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821168 -325.97628 -325.97628 188.70791 -358.80226 -104.49069 1029.4167 -325.97628 0 821200 -325.98241 -325.98241 171.11117 156.18582 69.36281 287.78489 -325.98241 0 821300 -325.98286 -325.98286 -0.84067623 -17.936395 -10.265375 25.679741 -325.98286 0 821400 -325.98288 -325.98288 0.85456348 -0.043320158 4.8364695 -2.2294589 -325.98288 0 821500 -325.98289 -325.98289 1.0458686 3.7552713 0.84013743 -1.4578029 -325.98289 0 821600 -325.98289 -325.98289 -0.10527462 -0.2820524 0.047146083 -0.080917545 -325.98289 0 821700 -325.98289 -325.98289 -0.021019043 0.020876094 -0.06583444 -0.018098783 -325.98289 0 821800 -325.98289 -325.98289 -0.019727154 0.016086136 -0.031951953 -0.043315643 -325.98289 0 821900 -325.98289 -325.98289 -0.0029490056 -0.0571366 0.0099698199 0.038319763 -325.98289 0 822000 -325.98289 -325.98289 -0.00022815937 -0.00029145444 -0.00017314204 -0.00021988164 -325.98289 0 822100 -325.98289 -325.98289 -3.2691128e-08 -2.6154505e-08 -3.0050463e-08 -4.1868415e-08 -325.98289 0 822200 -325.98289 -325.98289 -1.383054e-08 -2.5425373e-08 -8.6131959e-09 -7.4530516e-09 -325.98289 0 822253 -325.98289 -325.98289 2.1368545e-08 3.4891909e-08 6.6932522e-09 2.2520475e-08 -325.98289 0 Loop time of 1.61223 on 1 procs for 1085 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 = -325.976280085 -325.982886498 -325.982886498 Force two-norm initial, final = 1.41838 5.5066e-11 Force max component initial, final = 1.28545 4.35909e-11 Final line search alpha, max atom move = 1 4.35909e-11 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3055 | 1.3055 | 1.3055 | 0.0 | 80.97 Neigh | 0.10082 | 0.10082 | 0.10082 | 0.0 | 6.25 Comm | 0.057798 | 0.057798 | 0.057798 | 0.0 | 3.58 Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.02 Modify | 0.0021882 | 0.0021882 | 0.0021882 | 0.0 | 0.14 Other | | 0.1456 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 142 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822253 -325.85695 -325.85695 186.01006 -298.69092 -70.927774 927.64887 -325.85695 0 822300 -325.86173 -325.86173 -24.715378 -38.833901 15.08911 -50.401344 -325.86173 0 822400 -325.86189 -325.86189 1.4517913 1.0072185 1.5140165 1.834139 -325.86189 0 822500 -325.86189 -325.86189 -1.4127089 -0.89409419 -0.13968956 -3.204343 -325.86189 0 822600 -325.86189 -325.86189 0.19346424 0.33903417 -0.012430227 0.25378878 -325.86189 0 822700 -325.86189 -325.86189 -0.0026974128 -0.0069262815 -0.002688841 0.001522884 -325.86189 0 822774 -325.86189 -325.86189 0.0002116272 -1.3038935e-05 -0.00011473476 0.00076265531 -325.86189 0 Loop time of 0.794917 on 1 procs for 521 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.856949152 -325.861889513 -325.861889513 Force two-norm initial, final = 1.26361 1.50902e-06 Force max component initial, final = 1.15872 9.52533e-07 Final line search alpha, max atom move = 1 9.52533e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63688 | 0.63688 | 0.63688 | 0.0 | 80.12 Neigh | 0.05807 | 0.05807 | 0.05807 | 0.0 | 7.31 Comm | 0.028497 | 0.028497 | 0.028497 | 0.0 | 3.58 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.13 Other | | 0.0703 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822774 -325.7595 -325.7595 146.32284 -259.55842 -57.311756 755.8387 -325.7595 0 822800 -325.76256 -325.76256 -9.6044556 -13.561708 -14.271991 -0.97966821 -325.76256 0 822900 -325.76278 -325.76278 13.650576 23.275729 6.0324031 11.643597 -325.76278 0 823000 -325.76278 -325.76278 -0.19244781 -2.6990339 0.61813844 1.503552 -325.76278 0 823100 -325.76278 -325.76278 -0.44771108 -2.098335 1.1021846 -0.34698281 -325.76278 0 823200 -325.76278 -325.76278 0.22925661 -0.65620763 0.60689743 0.73708002 -325.76278 0 823300 -325.76278 -325.76278 0.033622159 -0.044908843 0.096387154 0.049388166 -325.76278 0 823400 -325.76278 -325.76278 0.0033686446 -0.023599979 0.046277511 -0.012571599 -325.76278 0 823500 -325.76278 -325.76278 0.0004032656 -0.00032820119 -0.00015373326 0.0016917312 -325.76278 0 823510 -325.76278 -325.76278 0.0003021773 -0.0032262757 -0.0080104608 0.012143268 -325.76278 0 Loop time of 1.0791 on 1 procs for 736 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 = -325.759503002 -325.762784529 -325.762784529 Force two-norm initial, final = 1.03607 1.87617e-05 Force max component initial, final = 0.944354 1.51708e-05 Final line search alpha, max atom move = 1 1.51708e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88632 | 0.88632 | 0.88632 | 0.0 | 82.14 Neigh | 0.055207 | 0.055207 | 0.055207 | 0.0 | 5.12 Comm | 0.037548 | 0.037548 | 0.037548 | 0.0 | 3.48 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.001421 | 0.001421 | 0.001421 | 0.0 | 0.13 Other | | 0.09838 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823510 -325.68473 -325.68473 138.20111 -181.06653 -28.110555 623.78043 -325.68473 0 823600 -325.68682 -325.68682 -3.1621901 -4.5566566 -5.8837626 0.95384872 -325.68682 0 823700 -325.68683 -325.68683 -1.0707886 -5.9823988 -1.3208065 4.0908394 -325.68683 0 823800 -325.68684 -325.68684 -0.28428684 -0.98766763 -0.66906247 0.80386957 -325.68684 0 823900 -325.68684 -325.68684 0.13251482 0.10062176 0.097171799 0.1997509 -325.68684 0 823992 -325.68684 -325.68684 0.0015547456 -0.0031964475 0.0020630539 0.0057976304 -325.68684 0 Loop time of 0.731027 on 1 procs for 482 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.684728477 -325.68683506 -325.68683506 Force two-norm initial, final = 0.838973 8.89596e-06 Force max component initial, final = 0.779524 7.24487e-06 Final line search alpha, max atom move = 1 7.24487e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5807 | 0.5807 | 0.5807 | 0.0 | 79.44 Neigh | 0.057996 | 0.057996 | 0.057996 | 0.0 | 7.93 Comm | 0.026441 | 0.026441 | 0.026441 | 0.0 | 3.62 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.13 Other | | 0.06483 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823992 -325.6332 -325.6332 95.574695 -126.4004 -18.892384 432.01687 -325.6332 0 824000 -325.634 -325.634 51.187042 -23.953262 202.08443 -24.570044 -325.634 0 824100 -325.63421 -325.63421 -14.157603 -16.371257 8.2545079 -34.35606 -325.63421 0 824200 -325.63422 -325.63422 -0.24681841 1.9119815 2.1440128 -4.7964496 -325.63422 0 824300 -325.63422 -325.63422 0.6631663 -0.096248975 1.2347185 0.85102935 -325.63422 0 824400 -325.63422 -325.63422 -0.3157069 -0.16231478 -0.36370429 -0.42110162 -325.63422 0 824500 -325.63422 -325.63422 0.004256996 0.0032917012 0.0010065946 0.0084726922 -325.63422 0 824600 -325.63422 -325.63422 -0.0030081683 -0.0040972599 -0.0027467518 -0.0021804933 -325.63422 0 824700 -325.63422 -325.63422 -3.6040914e-05 -4.9524227e-05 0.0002711185 -0.00032971702 -325.63422 0 824707 -325.63422 -325.63422 8.7926657e-06 0.00012901258 -0.00011857001 1.5935429e-05 -325.63422 0 Loop time of 1.04864 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.633201548 -325.634221553 -325.634221553 Force two-norm initial, final = 0.581437 2.21072e-07 Force max component initial, final = 0.539986 1.61286e-07 Final line search alpha, max atom move = 1 1.61286e-07 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85971 | 0.85971 | 0.85971 | 0.0 | 81.98 Neigh | 0.054922 | 0.054922 | 0.054922 | 0.0 | 5.24 Comm | 0.036703 | 0.036703 | 0.036703 | 0.0 | 3.50 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.02 Modify | 0.00138 | 0.00138 | 0.00138 | 0.0 | 0.13 Other | | 0.09568 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824707 -325.60499 -325.60499 52.333415 -68.523476 -11.239023 236.76274 -325.60499 0 824800 -325.6053 -325.6053 -0.14266931 0.1684031 -0.49940368 -0.097007361 -325.6053 0 824900 -325.60531 -325.60531 0.4128091 0.48568486 0.047445504 0.70529693 -325.60531 0 825000 -325.60531 -325.60531 0.52448274 0.40412401 0.27462548 0.89469873 -325.60531 0 825100 -325.60531 -325.60531 0.035823882 0.045492771 0.01610674 0.045872135 -325.60531 0 825200 -325.60531 -325.60531 0.032684725 0.052398308 0.021976734 0.023679132 -325.60531 0 825300 -325.60531 -325.60531 3.1667449e-05 -1.3660463e-05 -4.080925e-05 0.00014947206 -325.60531 0 825372 -325.60531 -325.60531 2.1426254e-05 1.5401855e-05 2.5986534e-05 2.2890372e-05 -325.60531 0 Loop time of 0.946212 on 1 procs for 665 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.604987701 -325.605306685 -325.605306685 Force two-norm initial, final = 0.318785 6.85893e-08 Force max component initial, final = 0.295975 3.24875e-08 Final line search alpha, max atom move = 1 3.24875e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80276 | 0.80276 | 0.80276 | 0.0 | 84.84 Neigh | 0.021261 | 0.021261 | 0.021261 | 0.0 | 2.25 Comm | 0.031618 | 0.031618 | 0.031618 | 0.0 | 3.34 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.0012677 | 0.0012677 | 0.0012677 | 0.0 | 0.13 Other | | 0.08912 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 30 Dangerous builds = 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 : 825372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825372 -325.60022 -325.60022 9.1196745 -9.4701465 -4.4365818 41.265752 -325.60022 0 825400 -325.60025 -325.60025 1.2892578 0.035339404 0.64808866 3.1843455 -325.60025 0 825500 -325.60025 -325.60025 -0.2113751 0.0095269101 0.078734864 -0.72238706 -325.60025 0 825600 -325.60025 -325.60025 -0.408044 -0.67641041 0.010755447 -0.55847704 -325.60025 0 825700 -325.60025 -325.60025 -0.028934254 -0.038809776 0.0068630214 -0.054856008 -325.60025 0 825800 -325.60025 -325.60025 -0.00018564814 -1.3009073e-05 -0.00036040459 -0.00018353076 -325.60025 0 825808 -325.60025 -325.60025 -7.0990426e-05 -9.1404492e-05 -4.6958853e-05 -7.4607934e-05 -325.60025 0 Loop time of 0.617227 on 1 procs for 436 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.600224972 -325.600250378 -325.600250378 Force two-norm initial, final = 0.0578513 1.60992e-07 Force max component initial, final = 0.0515898 1.14274e-07 Final line search alpha, max atom move = 1 1.14274e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52772 | 0.52772 | 0.52772 | 0.0 | 85.50 Neigh | 0.0099535 | 0.0099535 | 0.0099535 | 0.0 | 1.61 Comm | 0.0204 | 0.0204 | 0.0204 | 0.0 | 3.31 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.14 Other | | 0.05816 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825808 -325.61893 -325.61893 -33.557697 49.007042 2.1464538 -151.82659 -325.61893 0 825900 -325.61907 -325.61907 -2.9529742 -1.2153051 -2.8012202 -4.8423974 -325.61907 0 826000 -325.61907 -325.61907 -0.043880214 -0.13650834 -0.033553112 0.038420809 -325.61907 0 826100 -325.61907 -325.61907 -0.11468283 -0.16300632 0.017622979 -0.19866514 -325.61907 0 826200 -325.61907 -325.61907 -0.0030408473 -0.0021964376 -0.0039206788 -0.0030054254 -325.61907 0 826300 -325.61907 -325.61907 -4.7782896e-06 -0.00020385418 0.00018139359 8.1257183e-06 -325.61907 0 826400 -325.61907 -325.61907 -1.7183526e-09 -1.0488467e-08 -1.058774e-08 1.5921149e-08 -325.61907 0 826442 -325.61907 -325.61907 9.2947016e-08 1.379213e-07 9.903941e-08 4.1880338e-08 -325.61907 0 Loop time of 0.911718 on 1 procs for 634 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 = -325.618928191 -325.619071277 -325.619071277 Force two-norm initial, final = 0.206458 2.19239e-10 Force max component initial, final = 0.189814 1.72417e-10 Final line search alpha, max atom move = 1 1.72417e-10 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76629 | 0.76629 | 0.76629 | 0.0 | 84.05 Neigh | 0.02834 | 0.02834 | 0.02834 | 0.0 | 3.11 Comm | 0.030688 | 0.030688 | 0.030688 | 0.0 | 3.37 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.03 Modify | 0.0012703 | 0.0012703 | 0.0012703 | 0.0 | 0.14 Other | | 0.0849 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826442 -325.661 -325.661 -75.232052 105.27013 9.1204479 -340.08673 -325.661 0 826500 -325.66164 -325.66164 0.65650453 0.080822068 2.1400031 -0.2513116 -325.66164 0 826600 -325.66166 -325.66166 -1.9445867 -0.54255463 -3.203925 -2.0872805 -325.66166 0 826700 -325.66166 -325.66166 0.17718054 0.26291818 0.11565526 0.15296818 -325.66166 0 826800 -325.66166 -325.66166 -0.0139756 -0.062141718 -0.2172456 0.23746052 -325.66166 0 826900 -325.66166 -325.66166 0.0019416424 -0.021090557 0.031797244 -0.0048817599 -325.66166 0 826987 -325.66166 -325.66166 0.0092742064 0.010188006 0.012726 0.0049086133 -325.66166 0 Loop time of 0.798315 on 1 procs for 545 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.660995737 -325.661656919 -325.661656919 Force two-norm initial, final = 0.459545 2.13676e-05 Force max component initial, final = 0.425156 1.59079e-05 Final line search alpha, max atom move = 1 1.59079e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6552 | 0.6552 | 0.6552 | 0.0 | 82.07 Neigh | 0.041303 | 0.041303 | 0.041303 | 0.0 | 5.17 Comm | 0.027717 | 0.027717 | 0.027717 | 0.0 | 3.47 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.13 Other | | 0.07289 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 58 Dangerous builds = 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 : 826987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826987 -325.72631 -325.72631 -81.913307 200.65679 21.97993 -468.37664 -325.72631 0 827000 -325.72744 -325.72744 -47.227041 4.2205658 -93.659116 -52.242572 -325.72744 0 827100 -325.7277 -325.7277 6.3064542 9.9171714 7.0175796 1.9846117 -325.7277 0 827200 -325.72772 -325.72772 -0.38313923 -0.098896164 -0.22030611 -0.83021542 -325.72772 0 827300 -325.72772 -325.72772 -0.56885852 -0.54212481 -0.66526283 -0.49918793 -325.72772 0 827400 -325.72772 -325.72772 0.44024393 0.0003680466 1.012728 0.3076358 -325.72772 0 827500 -325.72772 -325.72772 0.028186457 0.086867352 0.012018031 -0.014326012 -325.72772 0 827600 -325.72772 -325.72772 0.0014150187 -0.0046975918 -0.023039533 0.03198218 -325.72772 0 827700 -325.72772 -325.72772 0.00010918432 0.0027692576 -0.0040005181 0.0015588135 -325.72772 0 827800 -325.72772 -325.72772 -7.1761524e-05 -0.00011200826 -4.2806621e-05 -6.046969e-05 -325.72772 0 827900 -325.72772 -325.72772 -4.9573273e-08 -2.0523355e-08 -7.7397457e-08 -5.0799007e-08 -325.72772 0 827950 -325.72772 -325.72772 -3.9314495e-09 -4.4742927e-09 -3.1660723e-09 -4.1539833e-09 -325.72772 0 Loop time of 1.43902 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 = -325.726310712 -325.72772354 -325.72772354 Force two-norm initial, final = 0.659547 1.32329e-11 Force max component initial, final = 0.585471 5.5915e-12 Final line search alpha, max atom move = 1 5.5915e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.163 | 1.163 | 1.163 | 0.0 | 80.82 Neigh | 0.090475 | 0.090475 | 0.090475 | 0.0 | 6.29 Comm | 0.053845 | 0.053845 | 0.053845 | 0.0 | 3.74 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.02 Modify | 0.0018671 | 0.0018671 | 0.0018671 | 0.0 | 0.13 Other | | 0.1295 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827950 -325.81558 -325.81558 -89.579474 289.14029 34.930915 -592.80962 -325.81558 0 828000 -325.81785 -325.81785 8.4993299 -24.414228 5.4497495 44.462468 -325.81785 0 828100 -325.81795 -325.81795 0.88452911 -3.2296455 3.2026105 2.6806224 -325.81795 0 828200 -325.81796 -325.81796 -0.13236693 -0.53796541 -1.612121 1.7529856 -325.81796 0 828300 -325.81796 -325.81796 0.024307279 0.0070334143 0.0028438644 0.063044559 -325.81796 0 828400 -325.81796 -325.81796 0.00035560945 0.00037925626 0.000280169 0.00040740309 -325.81796 0 828500 -325.81796 -325.81796 1.6248748e-06 -7.7493822e-07 4.0138964e-06 1.6356661e-06 -325.81796 0 828600 -325.81796 -325.81796 -1.0616303e-08 -2.5371691e-08 7.6971287e-10 -7.246931e-09 -325.81796 0 828617 -325.81796 -325.81796 1.3488908e-08 7.6258167e-08 -2.2308391e-08 -1.3483052e-08 -325.81796 0 Loop time of 1.02635 on 1 procs for 667 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 = -325.815582263 -325.817959514 -325.817959514 Force two-norm initial, final = 0.854959 1.03903e-10 Force max component initial, final = 0.740886 9.52775e-11 Final line search alpha, max atom move = 1 9.52775e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80434 | 0.80434 | 0.80434 | 0.0 | 78.37 Neigh | 0.09367 | 0.09367 | 0.09367 | 0.0 | 9.13 Comm | 0.037727 | 0.037727 | 0.037727 | 0.0 | 3.68 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.001281 | 0.001281 | 0.001281 | 0.0 | 0.12 Other | | 0.08909 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 132 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828617 -325.92756 -325.92756 -128.03165 323.15198 46.282385 -753.52932 -325.92756 0 828700 -325.93134 -325.93134 10.172134 16.062778 13.388182 1.0654411 -325.93134 0 828800 -325.93139 -325.93139 0.27329292 -0.11630858 1.0417181 -0.10553079 -325.93139 0 828900 -325.93139 -325.93139 -0.29868401 -0.1966242 -0.95510324 0.25567541 -325.93139 0 829000 -325.93139 -325.93139 -0.27111138 -5.3358833 -0.6213075 5.1438567 -325.93139 0 829100 -325.93139 -325.93139 -0.072888784 -0.62653946 -0.07497787 0.48285098 -325.93139 0 829200 -325.93139 -325.93139 -0.11322415 -0.20824578 -0.1113244 -0.020102266 -325.93139 0 829300 -325.93139 -325.93139 -0.18395118 -0.26212982 -0.17428709 -0.11543663 -325.93139 0 829400 -325.93139 -325.93139 0.06958975 0.053721342 0.084812142 0.070235765 -325.93139 0 829500 -325.93139 -325.93139 0.0023255676 0.0017411999 0.0026978644 0.0025376384 -325.93139 0 829600 -325.93139 -325.93139 0.00011201819 0.00061420202 4.1251883e-05 -0.00031939934 -325.93139 0 829608 -325.93139 -325.93139 0.00013521878 7.1725911e-05 0.0002215852 0.00011234523 -325.93139 0 Loop time of 1.43765 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.927555677 -325.931387839 -325.931387839 Force two-norm initial, final = 1.06283 4.97442e-07 Force max component initial, final = 0.941605 2.76854e-07 Final line search alpha, max atom move = 1 2.76854e-07 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1935 | 1.1935 | 1.1935 | 0.0 | 83.02 Neigh | 0.060877 | 0.060877 | 0.060877 | 0.0 | 4.23 Comm | 0.049156 | 0.049156 | 0.049156 | 0.0 | 3.42 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.02 Modify | 0.0018947 | 0.0018947 | 0.0018947 | 0.0 | 0.13 Other | | 0.1319 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829608 -326.06011 -326.06011 -228.311 259.12187 52.495262 -996.55015 -326.06011 0 829700 -326.06604 -326.06604 4.1872645 21.066567 -7.8123939 -0.69237931 -326.06604 0 829800 -326.06604 -326.06604 -0.19575786 -0.48012498 0.052163806 -0.15931241 -326.06604 0 829900 -326.06604 -326.06604 0.036882396 -0.10450384 0.31202511 -0.096874083 -326.06604 0 830000 -326.06604 -326.06604 0.034420808 0.027695326 0.044739408 0.030827691 -326.06604 0 830100 -326.06604 -326.06604 0.00096266193 0.027830855 -0.030790048 0.0058471794 -326.06604 0 830186 -326.06604 -326.06604 -0.0033297335 -0.017597515 0.0049272193 0.0026810949 -326.06604 0 Loop time of 0.864785 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.060109961 -326.066043193 -326.066043193 Force two-norm initial, final = 1.33037 2.40655e-05 Force max component initial, final = 1.24502 2.19746e-05 Final line search alpha, max atom move = 1 2.19746e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69538 | 0.69538 | 0.69538 | 0.0 | 80.41 Neigh | 0.06063 | 0.06063 | 0.06063 | 0.0 | 7.01 Comm | 0.030731 | 0.030731 | 0.030731 | 0.0 | 3.55 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.13 Other | | 0.07678 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830186 -326.21095 -326.21095 -237.32777 307.54586 81.258724 -1100.7879 -326.21095 0 830200 -326.21724 -326.21724 241.238 330.89918 388.71496 4.0998557 -326.21724 0 830300 -326.21838 -326.21838 0.97864669 -10.62476 34.8108 -21.250099 -326.21838 0 830400 -326.2184 -326.2184 -6.0413539 -1.7655296 -12.083857 -4.274675 -326.2184 0 830500 -326.2184 -326.2184 -0.097300093 -0.091043085 -0.02544653 -0.17541066 -326.2184 0 830600 -326.2184 -326.2184 -0.062089281 -0.065012889 -0.050968195 -0.070286758 -326.2184 0 830700 -326.2184 -326.2184 -5.3492563e-05 -8.947126e-05 -6.0533706e-05 -1.0472721e-05 -326.2184 0 830800 -326.2184 -326.2184 -3.6891582e-08 3.0551227e-07 -4.1352071e-07 -2.6663019e-09 -326.2184 0 830900 -326.2184 -326.2184 -1.5296572e-08 -1.2194608e-08 -2.1968011e-08 -1.1727099e-08 -326.2184 0 830966 -326.2184 -326.2184 3.190027e-10 -5.274378e-09 1.7172219e-09 4.5141642e-09 -326.2184 0 Loop time of 1.17354 on 1 procs for 780 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 = -326.210951012 -326.218402515 -326.218402515 Force two-norm initial, final = 1.47857 1.14005e-11 Force max component initial, final = 1.37481 6.58379e-12 Final line search alpha, max atom move = 1 6.58379e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93717 | 0.93717 | 0.93717 | 0.0 | 79.86 Neigh | 0.088773 | 0.088773 | 0.088773 | 0.0 | 7.56 Comm | 0.042124 | 0.042124 | 0.042124 | 0.0 | 3.59 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.0014904 | 0.0014904 | 0.0014904 | 0.0 | 0.13 Other | | 0.1038 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 126 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830966 -326.37685 -326.37685 -241.41678 336.38733 112.88696 -1173.5246 -326.37685 0 831000 -326.385 -326.385 20.426889 -76.696023 103.97171 34.004979 -326.385 0 831100 -326.38558 -326.38558 1.8470391 1.0582261 3.2331289 1.2497623 -326.38558 0 831200 -326.38559 -326.38559 0.71479398 0.11992827 -0.12518071 2.1496344 -326.38559 0 831300 -326.38559 -326.38559 -0.29509573 0.92725235 -1.4280783 -0.38446127 -326.38559 0 831400 -326.38559 -326.38559 -0.07106216 -0.072047185 -0.073974509 -0.067164787 -326.38559 0 831500 -326.38559 -326.38559 1.488056e-05 0.00022735803 9.0493093e-05 -0.00027320944 -326.38559 0 831600 -326.38559 -326.38559 1.5168275e-05 -7.9251703e-06 2.4574477e-05 2.8855517e-05 -326.38559 0 831694 -326.38559 -326.38559 5.150008e-06 -2.9151491e-05 3.8316166e-05 6.2853488e-06 -326.38559 0 Loop time of 1.10927 on 1 procs for 728 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 = -326.376849696 -326.385591334 -326.385591334 Force two-norm initial, final = 1.58245 6.09442e-08 Force max component initial, final = 1.46516 4.78246e-08 Final line search alpha, max atom move = 1 4.78246e-08 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8755 | 0.8755 | 0.8755 | 0.0 | 78.93 Neigh | 0.094494 | 0.094494 | 0.094494 | 0.0 | 8.52 Comm | 0.040561 | 0.040561 | 0.040561 | 0.0 | 3.66 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.001399 | 0.001399 | 0.001399 | 0.0 | 0.13 Other | | 0.09712 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 134 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831694 -326.55229 -326.55229 -269.44996 275.71726 134.07351 -1218.1407 -326.55229 0 831700 -326.55876 -326.55876 -87.296909 10.427441 -227.69082 -44.627349 -326.55876 0 831800 -326.56189 -326.56189 42.80756 -65.513645 124.87961 69.056715 -326.56189 0 831900 -326.562 -326.562 -0.95390523 -3.0943695 -3.3407064 3.5733602 -326.562 0 832000 -326.56201 -326.56201 0.17537148 -0.34736956 0.33147125 0.54201276 -326.56201 0 832100 -326.56201 -326.56201 0.020084106 0.10248864 -0.0062333398 -0.036002984 -326.56201 0 832200 -326.56201 -326.56201 0.00082407259 -0.012140446 0.0051604781 0.0094521857 -326.56201 0 832300 -326.56201 -326.56201 -6.681493e-05 0.00079874378 -0.0020673044 0.0010681158 -326.56201 0 832348 -326.56201 -326.56201 7.2897319e-06 -0.0001363827 5.7940441e-05 0.00010031145 -326.56201 0 Loop time of 1.01496 on 1 procs for 654 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.552293846 -326.562006788 -326.562006788 Force two-norm initial, final = 1.62371 2.24797e-07 Force max component initial, final = 1.52034 1.70117e-07 Final line search alpha, max atom move = 1 1.70117e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7923 | 0.7923 | 0.7923 | 0.0 | 78.06 Neigh | 0.096664 | 0.096664 | 0.096664 | 0.0 | 9.52 Comm | 0.037195 | 0.037195 | 0.037195 | 0.0 | 3.66 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.001282 | 0.001282 | 0.001282 | 0.0 | 0.13 Other | | 0.0873 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 138 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832348 -326.73013 -326.73013 -352.94409 99.129703 156.3151 -1314.2771 -326.73013 0 832400 -326.73999 -326.73999 74.505649 23.669511 19.246178 180.60126 -326.73999 0 832500 -326.74096 -326.74096 -1.1196332 -3.8483248 -2.3358798 2.8253051 -326.74096 0 832600 -326.74098 -326.74098 1.8799438 0.20283316 4.7600251 0.6769731 -326.74098 0 832700 -326.74098 -326.74098 0.34181923 4.0478168 -1.4234426 -1.5989166 -326.74098 0 832800 -326.74098 -326.74098 0.27839141 0.63466509 0.49412885 -0.29361969 -326.74098 0 832900 -326.74098 -326.74098 0.033907561 0.3460964 0.10042366 -0.34479738 -326.74098 0 833000 -326.74098 -326.74098 0.025994743 0.24181602 0.021183086 -0.18501487 -326.74098 0 833100 -326.74098 -326.74098 -0.031111664 -0.031607841 -0.027409461 -0.03431769 -326.74098 0 833200 -326.74098 -326.74098 -3.6756676e-06 -4.1921572e-05 2.5050272e-05 5.8442965e-06 -326.74098 0 833300 -326.74098 -326.74098 -1.4749813e-07 -2.6749366e-07 -7.5116145e-07 5.7616073e-07 -326.74098 0 833366 -326.74098 -326.74098 -1.3706243e-08 -1.3666045e-08 -1.3627222e-08 -1.3825462e-08 -326.74098 0 Loop time of 1.55411 on 1 procs for 1018 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.73012992 -326.740980101 -326.740980101 Force two-norm initial, final = 1.71236 3.99381e-11 Force max component initial, final = 1.63974 1.7252e-11 Final line search alpha, max atom move = 1 1.7252e-11 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2231 | 1.2231 | 1.2231 | 0.0 | 78.70 Neigh | 0.13699 | 0.13699 | 0.13699 | 0.0 | 8.81 Comm | 0.056586 | 0.056586 | 0.056586 | 0.0 | 3.64 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.02 Modify | 0.001955 | 0.001955 | 0.001955 | 0.0 | 0.13 Other | | 0.1353 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4327 ave 4327 max 4327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 196 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833366 -326.90539 -326.90539 -378.06088 -61.105427 198.9761 -1272.0533 -326.90539 0 833400 -326.91469 -326.91469 -29.506433 56.822357 -41.270154 -104.0715 -326.91469 0 833500 -326.91568 -326.91568 3.1320971 4.945489 -1.0224945 5.4732969 -326.91568 0 833600 -326.91573 -326.91573 2.1615759 5.4410114 -0.37653402 1.4202504 -326.91573 0 833700 -326.91573 -326.91573 -0.0038850846 -0.021859523 -0.027150136 0.037354405 -326.91573 0 833797 -326.91573 -326.91573 -0.0015879295 0.044107226 0.0099939049 -0.058864919 -326.91573 0 Loop time of 0.708208 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 = -326.905391928 -326.915730963 -326.915730963 Force two-norm initial, final = 1.66269 0.000100018 Force max component initial, final = 1.58638 7.34213e-05 Final line search alpha, max atom move = 1 7.34213e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52074 | 0.52074 | 0.52074 | 0.0 | 73.53 Neigh | 0.10101 | 0.10101 | 0.10101 | 0.0 | 14.26 Comm | 0.027776 | 0.027776 | 0.027776 | 0.0 | 3.92 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.12 Other | | 0.0577 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 144 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833797 -327.06883 -327.06883 -290.22814 -74.754471 261.05642 -1056.9864 -327.06883 0 833800 -327.07093 -327.07093 -21.336283 513.59145 -1334.3685 756.76824 -327.07093 0 833900 -327.07659 -327.07659 4.3365166 -15.130565 29.807132 -1.6670169 -327.07659 0 834000 -327.07664 -327.07664 -1.9832784 2.5698213 -2.6424377 -5.8772189 -327.07664 0 834100 -327.07664 -327.07664 -0.26453625 -0.49471023 -0.24982 -0.049078519 -327.07664 0 834200 -327.07664 -327.07664 0.010839183 0.02800001 -0.081051449 0.085568989 -327.07664 0 834300 -327.07664 -327.07664 0.0088408737 -0.0045794641 -0.015297847 0.046399933 -327.07664 0 834346 -327.07664 -327.07664 -0.0055286849 -0.0038375817 -0.023406876 0.010658403 -327.07664 0 Loop time of 0.820008 on 1 procs for 549 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 = -327.068827683 -327.076644308 -327.076644308 Force two-norm initial, final = 1.41201 3.35043e-05 Force max component initial, final = 1.31759 2.91645e-05 Final line search alpha, max atom move = 1 2.91645e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66816 | 0.66816 | 0.66816 | 0.0 | 81.48 Neigh | 0.049134 | 0.049134 | 0.049134 | 0.0 | 5.99 Comm | 0.028527 | 0.028527 | 0.028527 | 0.0 | 3.48 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.13 Other | | 0.07296 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 70 Dangerous builds = 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 : 834346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834346 -327.20441 -327.20441 -211.9548 -103.47102 322.41071 -854.80409 -327.20441 0 834400 -327.20944 -327.20944 30.904093 -25.119683 64.973305 52.858656 -327.20944 0 834500 -327.20964 -327.20964 -4.5590111 7.6901285 -6.0997835 -15.267378 -327.20964 0 834600 -327.20965 -327.20965 -1.3892663 1.1008472 -2.5279258 -2.7407202 -327.20965 0 834700 -327.20966 -327.20966 -0.068033888 -0.25989118 0.024764677 0.031024838 -327.20966 0 834800 -327.20966 -327.20966 -0.22068422 -0.0085900785 -0.319923 -0.33353958 -327.20966 0 834900 -327.20966 -327.20966 0.0039327551 0.00025465088 0.0037580421 0.0077855723 -327.20966 0 835000 -327.20966 -327.20966 3.7681316e-06 7.7875315e-05 -0.0001400978 7.3526876e-05 -327.20966 0 835100 -327.20966 -327.20966 2.7396464e-06 8.9604093e-07 8.1241228e-07 6.5104859e-06 -327.20966 0 835157 -327.20966 -327.20966 -2.8022518e-08 -1.1107928e-07 -5.0927447e-08 7.7939171e-08 -327.20966 0 Loop time of 1.22163 on 1 procs for 811 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 = -327.204405585 -327.209656124 -327.209656124 Force two-norm initial, final = 1.18692 1.81799e-10 Force max component initial, final = 1.06521 1.3839e-10 Final line search alpha, max atom move = 1 1.3839e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97869 | 0.97869 | 0.97869 | 0.0 | 80.11 Neigh | 0.089876 | 0.089876 | 0.089876 | 0.0 | 7.36 Comm | 0.04355 | 0.04355 | 0.04355 | 0.0 | 3.56 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0015519 | 0.0015519 | 0.0015519 | 0.0 | 0.13 Other | | 0.1078 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 128 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835157 -327.30303 -327.30303 -153.58521 -220.75948 376.97841 -616.97456 -327.30303 0 835200 -327.30571 -327.30571 -9.3108924 -32.513626 1.3409411 3.2400078 -327.30571 0 835300 -327.30587 -327.30587 15.982772 28.39333 20.017268 -0.46228162 -327.30587 0 835400 -327.30588 -327.30588 0.54610935 0.97707516 1.255695 -0.59444208 -327.30588 0 835500 -327.30588 -327.30588 -0.1556758 -0.023554702 -0.22976715 -0.21370556 -327.30588 0 835600 -327.30588 -327.30588 -1.6502164e-05 0.00052372807 -0.00097982509 0.00040659052 -327.30588 0 835671 -327.30588 -327.30588 -2.4117243e-07 1.0505702e-06 -1.0591756e-06 -7.1491188e-07 -327.30588 0 Loop time of 0.778089 on 1 procs for 514 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 = -327.303032977 -327.305879549 -327.305879549 Force two-norm initial, final = 0.968755 8.01413e-09 Force max component initial, final = 0.768663 1.79017e-09 Final line search alpha, max atom move = 1 1.79017e-09 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61985 | 0.61985 | 0.61985 | 0.0 | 79.66 Neigh | 0.060624 | 0.060624 | 0.060624 | 0.0 | 7.79 Comm | 0.028074 | 0.028074 | 0.028074 | 0.0 | 3.61 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.13 Other | | 0.06841 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835671 -327.36047 -327.36047 -72.371932 -287.98803 421.935 -351.06277 -327.36047 0 835700 -327.36144 -327.36144 2.1137738 20.603006 -14.081597 -0.18008714 -327.36144 0 835800 -327.36152 -327.36152 0.86559674 2.2680645 1.8059437 -1.477218 -327.36152 0 835900 -327.36152 -327.36152 -0.36245308 -1.9012235 0.064351049 0.74951318 -327.36152 0 836000 -327.36152 -327.36152 0.60498127 -0.058802143 1.35305 0.52069595 -327.36152 0 836100 -327.36152 -327.36152 0.1494529 0.18111876 0.28245453 -0.01521459 -327.36152 0 836200 -327.36152 -327.36152 0.054861398 0.027867298 0.11959245 0.017124446 -327.36152 0 836300 -327.36152 -327.36152 0.018514526 0.069784191 -0.0069097891 -0.0073308249 -327.36152 0 836400 -327.36152 -327.36152 0.22161989 0.1607668 0.22237763 0.28171524 -327.36152 0 836500 -327.36152 -327.36152 -0.0012453425 -0.0015737263 -0.0010051012 -0.0011572001 -327.36152 0 836558 -327.36152 -327.36152 3.0021137e-06 4.5677588e-05 -3.013004e-05 -6.5412072e-06 -327.36152 0 Loop time of 1.27231 on 1 procs for 887 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.36046657 -327.361518203 -327.361518203 Force two-norm initial, final = 0.783372 8.96066e-08 Force max component initial, final = 0.525587 5.6906e-08 Final line search alpha, max atom move = 1 5.6906e-08 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0675 | 1.0675 | 1.0675 | 0.0 | 83.90 Neigh | 0.042327 | 0.042327 | 0.042327 | 0.0 | 3.33 Comm | 0.04288 | 0.04288 | 0.04288 | 0.0 | 3.37 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.02 Modify | 0.0016832 | 0.0016832 | 0.0016832 | 0.0 | 0.13 Other | | 0.1176 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 60 Dangerous builds = 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 : 836558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836558 -327.37813 -327.37813 -10.476209 -381.94705 450.0613 -99.542881 -327.37813 0 836600 -327.37838 -327.37838 -2.4748648 -1.4305319 2.1124357 -8.1064982 -327.37838 0 836700 -327.37839 -327.37839 0.21473256 0.62075415 -0.0017243951 0.025167916 -327.37839 0 836800 -327.37839 -327.37839 0.12651334 0.34951849 0.6000636 -0.57004206 -327.37839 0 836900 -327.37839 -327.37839 -0.10568124 -0.12127665 -0.18932878 -0.0064383027 -327.37839 0 837000 -327.37839 -327.37839 -0.0021461478 0.024530917 0.021135261 -0.052104622 -327.37839 0 837100 -327.37839 -327.37839 -6.6755272e-05 0.00015177468 -2.94405e-05 -0.00032259999 -327.37839 0 837200 -327.37839 -327.37839 4.5705395e-08 -1.7157668e-07 -3.816641e-08 3.4685928e-07 -327.37839 0 837241 -327.37839 -327.37839 -9.3379955e-08 8.7004323e-08 2.4563754e-08 -3.9170794e-07 -327.37839 0 Loop time of 0.980021 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.378125091 -327.378387407 -327.378387407 Force two-norm initial, final = 0.746877 5.48517e-10 Force max component initial, final = 0.560581 4.87919e-10 Final line search alpha, max atom move = 1 4.87919e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82364 | 0.82364 | 0.82364 | 0.0 | 84.04 Neigh | 0.030962 | 0.030962 | 0.030962 | 0.0 | 3.16 Comm | 0.033131 | 0.033131 | 0.033131 | 0.0 | 3.38 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.0012965 | 0.0012965 | 0.0012965 | 0.0 | 0.13 Other | | 0.09077 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 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 : 837241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837241 -327.36118 -327.36118 11.338089 -492.18866 422.03475 104.16818 -327.36118 0 837300 -327.36146 -327.36146 -9.1040617 -1.9810805 -14.557281 -10.773823 -327.36146 0 837400 -327.36147 -327.36147 -0.22746082 -1.5446857 0.97027279 -0.10796961 -327.36147 0 837500 -327.36147 -327.36147 -0.0027329063 -0.062166887 -0.00079130607 0.054759474 -327.36147 0 837547 -327.36147 -327.36147 -0.00022951801 -0.00060728413 -0.0036995469 0.003618277 -327.36147 0 Loop time of 0.446219 on 1 procs for 306 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 = -327.361179353 -327.361467247 -327.361467247 Force two-norm initial, final = 0.819015 1.71656e-05 Force max component initial, final = 0.613047 4.60656e-06 Final line search alpha, max atom move = 1 4.60656e-06 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37108 | 0.37108 | 0.37108 | 0.0 | 83.16 Neigh | 0.018494 | 0.018494 | 0.018494 | 0.0 | 4.14 Comm | 0.015217 | 0.015217 | 0.015217 | 0.0 | 3.41 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.13 Other | | 0.04074 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837547 -327.31962 -327.31962 52.166264 -509.11032 403.49548 262.11364 -327.31962 0 837600 -327.32028 -327.32028 -3.3695791 -14.033807 4.3689838 -0.44391385 -327.32028 0 837700 -327.3203 -327.3203 0.030424193 1.2891202 -1.7588219 0.56097424 -327.3203 0 837800 -327.3203 -327.3203 0.28431002 0.31676029 0.55564605 -0.019476278 -327.3203 0 837900 -327.3203 -327.3203 -0.0017257214 0.0075108329 -0.06379066 0.051102662 -327.3203 0 838000 -327.3203 -327.3203 0.0012237594 0.0052937537 0.0021861562 -0.0038086317 -327.3203 0 838099 -327.3203 -327.3203 -5.7194302e-05 -0.00032799436 3.2841707e-05 0.00012356975 -327.3203 0 Loop time of 0.81124 on 1 procs for 552 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.319619796 -327.32029693 -327.32029693 Force two-norm initial, final = 0.877992 4.39369e-07 Force max component initial, final = 0.634131 4.08711e-07 Final line search alpha, max atom move = 1 4.08711e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66838 | 0.66838 | 0.66838 | 0.0 | 82.39 Neigh | 0.039744 | 0.039744 | 0.039744 | 0.0 | 4.90 Comm | 0.028151 | 0.028151 | 0.028151 | 0.0 | 3.47 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.13 Other | | 0.07374 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838099 -327.26357 -327.26357 94.673319 -479.04802 401.84231 361.22566 -327.26357 0 838100 -327.26379 -327.26379 -107.64712 -110.95462 -39.072144 -172.9146 -327.26379 0 838200 -327.26463 -327.26463 -2.4204076 -10.926258 -7.3110184 10.976054 -327.26463 0 838300 -327.26463 -327.26463 -0.23318406 -0.74829339 -0.62411472 0.67285592 -327.26463 0 838400 -327.26463 -327.26463 -0.018217163 0.030408904 -0.023524854 -0.061535538 -327.26463 0 838500 -327.26463 -327.26463 0.0014714978 0.0041771086 -0.00042229707 0.00065968189 -327.26463 0 838600 -327.26463 -327.26463 6.5665329e-07 -5.5401094e-07 1.2380593e-06 1.2859115e-06 -327.26463 0 838630 -327.26463 -327.26463 4.2447661e-07 -5.5684418e-07 1.2812802e-06 5.4899379e-07 -327.26463 0 Loop time of 0.782434 on 1 procs for 531 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 = -327.263571443 -327.264628868 -327.264628868 Force two-norm initial, final = 0.909219 3.48377e-09 Force max component initial, final = 0.596717 1.59573e-09 Final line search alpha, max atom move = 1 1.59573e-09 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64353 | 0.64353 | 0.64353 | 0.0 | 82.25 Neigh | 0.039039 | 0.039039 | 0.039039 | 0.0 | 4.99 Comm | 0.027058 | 0.027058 | 0.027058 | 0.0 | 3.46 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.13 Other | | 0.07161 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 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 : 838630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838630 -327.20285 -327.20285 104.32011 -429.40387 350.80842 391.55579 -327.20285 0 838700 -327.20398 -327.20398 0.94488977 -17.003943 19.875823 -0.037210981 -327.20398 0 838800 -327.204 -327.204 -1.4194979 -0.76720131 1.2176464 -4.7089388 -327.204 0 838900 -327.204 -327.204 -0.12879986 0.23195955 -0.4223899 -0.19596921 -327.204 0 839000 -327.204 -327.204 0.0058720589 -0.0049117981 -0.0060483941 0.028576369 -327.204 0 839100 -327.204 -327.204 -0.00023133743 -0.0031232224 0.0015461419 0.00088306821 -327.204 0 839200 -327.204 -327.204 1.5488183e-07 3.2377004e-07 -1.7251821e-08 1.5812726e-07 -327.204 0 839256 -327.204 -327.204 2.1433831e-07 3.0434846e-07 1.5900314e-07 1.7966333e-07 -327.204 0 Loop time of 0.931023 on 1 procs for 626 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.202852729 -327.204004658 -327.204004658 Force two-norm initial, final = 0.857575 5.2766e-10 Force max component initial, final = 0.534928 3.79293e-10 Final line search alpha, max atom move = 1 3.79293e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76012 | 0.76012 | 0.76012 | 0.0 | 81.64 Neigh | 0.052595 | 0.052595 | 0.052595 | 0.0 | 5.65 Comm | 0.032719 | 0.032719 | 0.032719 | 0.0 | 3.51 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0012159 | 0.0012159 | 0.0012159 | 0.0 | 0.13 Other | | 0.0842 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839256 -327.14588 -327.14588 65.397269 -373.78631 214.12659 355.85153 -327.14588 0 839300 -327.14675 -327.14675 0.85192208 18.568458 -6.1184976 -9.894194 -327.14675 0 839400 -327.14679 -327.14679 -0.63266341 -0.67946539 -0.56321031 -0.65531452 -327.14679 0 839500 -327.14679 -327.14679 0.24295882 0.10447438 0.21153617 0.41286591 -327.14679 0 839600 -327.14679 -327.14679 0.20859321 0.26837375 -0.10885388 0.46625977 -327.14679 0 839700 -327.14679 -327.14679 0.0010977887 -0.035081556 -0.002225703 0.040600625 -327.14679 0 839721 -327.14679 -327.14679 0.055509302 0.057439771 0.047716508 0.061371626 -327.14679 0 Loop time of 0.688016 on 1 procs for 465 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.145878269 -327.146787076 -327.146787076 Force two-norm initial, final = 0.70792 0.000120642 Force max component initial, final = 0.465691 7.64534e-05 Final line search alpha, max atom move = 1 7.64534e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56219 | 0.56219 | 0.56219 | 0.0 | 81.71 Neigh | 0.038314 | 0.038314 | 0.038314 | 0.0 | 5.57 Comm | 0.024153 | 0.024153 | 0.024153 | 0.0 | 3.51 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.13 Other | | 0.06232 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 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 : 839721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839721 -327.09856 -327.09856 83.724815 -267.3544 215.49695 303.03189 -327.09856 0 839800 -327.09919 -327.09919 -0.74186548 -5.4229773 -0.36964056 3.5670214 -327.09919 0 839900 -327.0992 -327.0992 -0.55717533 -0.22674542 -0.99491194 -0.44986864 -327.0992 0 840000 -327.09921 -327.09921 0.086522345 0.020894701 -0.23864203 0.47731437 -327.09921 0 840100 -327.09921 -327.09921 0.0032105216 -0.076882059 0.074798387 0.011715236 -327.09921 0 840200 -327.09921 -327.09921 -0.0055349687 -0.00057565339 -0.011023743 -0.00500551 -327.09921 0 840300 -327.09921 -327.09921 -2.7445321e-05 -6.6706457e-05 -4.6845559e-06 -1.0944949e-05 -327.09921 0 840311 -327.09921 -327.09921 8.7045811e-06 -8.1216453e-07 1.1175855e-05 1.5750053e-05 -327.09921 0 Loop time of 0.850247 on 1 procs for 590 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 = -327.098562573 -327.099205915 -327.099205915 Force two-norm initial, final = 0.580871 5.38939e-08 Force max component initial, final = 0.377566 1.96229e-08 Final line search alpha, max atom move = 1 1.96229e-08 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71164 | 0.71164 | 0.71164 | 0.0 | 83.70 Neigh | 0.029585 | 0.029585 | 0.029585 | 0.0 | 3.48 Comm | 0.028805 | 0.028805 | 0.028805 | 0.0 | 3.39 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.0011477 | 0.0011477 | 0.0011477 | 0.0 | 0.13 Other | | 0.07891 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840311 -327.06566 -327.06566 93.374265 -121.50992 181.05898 220.57373 -327.06566 0 840400 -327.06603 -327.06603 -1.9664244 1.7547343 -3.2806141 -4.3733936 -327.06603 0 840500 -327.06604 -327.06604 0.54736024 -2.2715439 2.6990608 1.2145638 -327.06604 0 840600 -327.06604 -327.06604 -0.77856224 -1.7177001 -1.4220363 0.80404963 -327.06604 0 840700 -327.06604 -327.06604 0.4284113 0.72327154 0.21438239 0.34757996 -327.06604 0 840800 -327.06604 -327.06604 0.029610053 -0.02118239 0.046398088 0.063614461 -327.06604 0 840900 -327.06604 -327.06604 0.01357245 -0.018612372 0.017690773 0.041638948 -327.06604 0 841000 -327.06604 -327.06604 0.011175295 -0.0097043499 0.0096762353 0.033554 -327.06604 0 841074 -327.06604 -327.06604 0.0026744098 0.0068499063 0.0067192394 -0.0055459163 -327.06604 0 Loop time of 1.09365 on 1 procs for 763 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.065659783 -327.066040189 -327.066040189 Force two-norm initial, final = 0.394313 1.63493e-05 Force max component initial, final = 0.27485 8.53712e-06 Final line search alpha, max atom move = 1 8.53712e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91905 | 0.91905 | 0.91905 | 0.0 | 84.03 Neigh | 0.033917 | 0.033917 | 0.033917 | 0.0 | 3.10 Comm | 0.036895 | 0.036895 | 0.036895 | 0.0 | 3.37 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0014787 | 0.0014787 | 0.0014787 | 0.0 | 0.14 Other | | 0.1021 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 48 Dangerous builds = 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 : 841074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841074 -327.05044 -327.05044 45.943144 -42.220177 81.065335 98.984275 -327.05044 0 841100 -327.0505 -327.0505 -1.0641944 -1.4118592 3.3471761 -5.1279002 -327.0505 0 841200 -327.0505 -327.0505 -0.11783785 -1.1524667 1.1551818 -0.35622859 -327.0505 0 841300 -327.05051 -327.05051 0.39542045 0.58271905 0.3570076 0.24653468 -327.05051 0 841400 -327.05051 -327.05051 -1.4790657e-06 0.0018993798 -0.00067404327 -0.0012297737 -327.05051 0 841500 -327.05051 -327.05051 -1.9844982e-08 4.0253058e-08 -1.2931277e-07 2.9524769e-08 -327.05051 0 841597 -327.05051 -327.05051 2.1049877e-09 1.7116899e-09 3.8130359e-10 4.2219695e-09 -327.05051 0 Loop time of 0.740936 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.050436576 -327.050505148 -327.050505148 Force two-norm initial, final = 0.171547 7.29151e-12 Force max component initial, final = 0.123357 5.26157e-12 Final line search alpha, max atom move = 1 5.26157e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62729 | 0.62729 | 0.62729 | 0.0 | 84.66 Neigh | 0.018339 | 0.018339 | 0.018339 | 0.0 | 2.48 Comm | 0.02487 | 0.02487 | 0.02487 | 0.0 | 3.36 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.13 Other | | 0.0693 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 841597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841597 -327.0551 -327.0551 44.408037 77.70798 -2.2621677 57.7783 -327.0551 0 841600 -327.05511 -327.05511 15.954445 15.473262 10.777905 21.612168 -327.05511 0 841700 -327.05513 -327.05513 -2.1733985 -5.1772388 -0.96988549 -0.37307127 -327.05513 0 841800 -327.05513 -327.05513 -0.094857152 -0.055913684 -0.090653871 -0.1380039 -327.05513 0 841900 -327.05513 -327.05513 -0.57924 -0.82759974 -0.7547721 -0.15534815 -327.05513 0 842000 -327.05513 -327.05513 -0.0050595058 -0.0050111731 -0.0046526042 -0.0055147401 -327.05513 0 842011 -327.05513 -327.05513 -0.00068098693 0.0011775945 -0.0020574339 -0.0011631214 -327.05513 0 Loop time of 0.592518 on 1 procs for 414 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.055104698 -327.055127834 -327.055127834 Force two-norm initial, final = 0.122088 6.63107e-06 Force max component initial, final = 0.0968464 2.56432e-06 Final line search alpha, max atom move = 1 2.56432e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50345 | 0.50345 | 0.50345 | 0.0 | 84.97 Neigh | 0.012857 | 0.012857 | 0.012857 | 0.0 | 2.17 Comm | 0.019752 | 0.019752 | 0.019752 | 0.0 | 3.33 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.13 Other | | 0.05551 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 18 Dangerous builds = 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 : 842011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842011 -327.07763 -327.07763 -20.178827 143.46815 -98.314823 -105.6898 -327.07763 0 842100 -327.07778 -327.07778 -0.055765251 0.18793098 -0.30005276 -0.055173976 -327.07778 0 842200 -327.07778 -327.07778 -0.17361841 0.15220362 -1.188845 0.51578615 -327.07778 0 842300 -327.07778 -327.07778 -0.27382347 -0.27139363 -0.1597806 -0.39029618 -327.07778 0 842400 -327.07778 -327.07778 0.022283525 0.0030650031 0.027328253 0.036457319 -327.07778 0 842500 -327.07778 -327.07778 -0.011074212 -0.0071097121 -0.013849741 -0.012263184 -327.07778 0 842556 -327.07778 -327.07778 0.0013242107 0.0014597517 0.00083601436 0.001676866 -327.07778 0 Loop time of 0.7811 on 1 procs for 545 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 = -327.077629294 -327.077784168 -327.077784168 Force two-norm initial, final = 0.259603 4.25207e-06 Force max component initial, final = 0.17881 2.09e-06 Final line search alpha, max atom move = 1 2.09e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65834 | 0.65834 | 0.65834 | 0.0 | 84.28 Neigh | 0.02194 | 0.02194 | 0.02194 | 0.0 | 2.81 Comm | 0.02625 | 0.02625 | 0.02625 | 0.0 | 3.36 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.13 Other | | 0.07338 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 842556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842556 -327.11536 -327.11536 -79.42107 201.14093 -187.60209 -251.80204 -327.11536 0 842600 -327.1158 -327.1158 -3.4356132 -23.162955 6.1787467 6.6773687 -327.1158 0 842700 -327.11583 -327.11583 0.65128855 1.4227326 1.4495778 -0.91844479 -327.11583 0 842800 -327.11583 -327.11583 -0.38382498 -0.8704718 -0.52428513 0.24328198 -327.11583 0 842900 -327.11583 -327.11583 -0.056740674 -0.037870795 -0.07204508 -0.060306145 -327.11583 0 842918 -327.11583 -327.11583 -0.0014444593 0.012468373 0.0079401765 -0.024741927 -327.11583 0 Loop time of 0.534403 on 1 procs for 362 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 = -327.115358569 -327.1158313 -327.1158313 Force two-norm initial, final = 0.473971 3.69219e-05 Force max component initial, final = 0.313824 3.08372e-05 Final line search alpha, max atom move = 1 3.08372e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43397 | 0.43397 | 0.43397 | 0.0 | 81.21 Neigh | 0.032366 | 0.032366 | 0.032366 | 0.0 | 6.06 Comm | 0.018811 | 0.018811 | 0.018811 | 0.0 | 3.52 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.13 Other | | 0.04843 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 842918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842918 -327.16423 -327.16423 -63.022348 322.23395 -199.147 -312.154 -327.16423 0 843000 -327.16497 -327.16497 0.80825691 -3.1663124 2.1061628 3.4849204 -327.16497 0 843100 -327.16498 -327.16498 -1.2271901 -1.8076329 -0.98981815 -0.8841193 -327.16498 0 843200 -327.16498 -327.16498 -0.19722714 -0.18397754 0.33333033 -0.7410342 -327.16498 0 843300 -327.16498 -327.16498 -0.48344968 -0.30435315 -0.81962698 -0.3263689 -327.16498 0 843400 -327.16498 -327.16498 -0.00057532713 0.0016948734 -0.00048865675 -0.0029321981 -327.16498 0 843500 -327.16498 -327.16498 -0.00021039758 -0.00041867838 -0.00076829792 0.00055578357 -327.16498 0 843600 -327.16498 -327.16498 -3.8648482e-05 1.3296737e-06 -6.6682402e-05 -5.0592717e-05 -327.16498 0 843625 -327.16498 -327.16498 -7.7852251e-07 -1.3795387e-06 -4.8789351e-07 -4.6813527e-07 -327.16498 0 Loop time of 1.02313 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 = -327.164231182 -327.164981574 -327.164981574 Force two-norm initial, final = 0.622601 1.08042e-08 Force max component initial, final = 0.401571 2.6422e-09 Final line search alpha, max atom move = 1 2.6422e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84535 | 0.84535 | 0.84535 | 0.0 | 82.62 Neigh | 0.046392 | 0.046392 | 0.046392 | 0.0 | 4.53 Comm | 0.035414 | 0.035414 | 0.035414 | 0.0 | 3.46 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.02 Modify | 0.0013378 | 0.0013378 | 0.0013378 | 0.0 | 0.13 Other | | 0.0944 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843625 -327.21904 -327.21904 -105.62822 381.25571 -301.09844 -397.04193 -327.21904 0 843700 -327.22016 -327.22016 0.066969828 1.9925192 -3.8787633 2.0871536 -327.22016 0 843800 -327.22017 -327.22017 -2.3702242 -1.5244249 -3.6750847 -1.911163 -327.22017 0 843900 -327.22017 -327.22017 0.30199074 0.81447934 -1.0853664 1.1768593 -327.22017 0 844000 -327.22017 -327.22017 -0.045334659 -0.66296217 0.49286025 0.034097935 -327.22017 0 844100 -327.22017 -327.22017 -0.13196893 -0.044360467 -0.21122639 -0.14031993 -327.22017 0 844200 -327.22017 -327.22017 -0.035368756 -0.011142789 -0.11194702 0.016983538 -327.22017 0 844300 -327.22017 -327.22017 -0.002629008 -0.00059567773 -0.003421429 -0.0038699173 -327.22017 0 844400 -327.22017 -327.22017 -0.0010714821 -0.00085710757 -0.0013376326 -0.0010197062 -327.22017 0 844405 -327.22017 -327.22017 8.117138e-05 -0.00028468955 -0.00055636316 0.0010845669 -327.22017 0 Loop time of 1.11782 on 1 procs for 780 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.21904287 -327.22017033 -327.22017033 Force two-norm initial, final = 0.79352 1.63289e-06 Force max component initial, final = 0.494764 1.35162e-06 Final line search alpha, max atom move = 1 1.35162e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93423 | 0.93423 | 0.93423 | 0.0 | 83.58 Neigh | 0.03947 | 0.03947 | 0.03947 | 0.0 | 3.53 Comm | 0.038136 | 0.038136 | 0.038136 | 0.0 | 3.41 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.0014935 | 0.0014935 | 0.0014935 | 0.0 | 0.13 Other | | 0.1043 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844405 -327.27317 -327.27317 -120.01913 430.50108 -393.45158 -397.10688 -327.27317 0 844500 -327.27436 -327.27436 -2.2787461 2.1188315 -6.7360223 -2.2190474 -327.27436 0 844600 -327.27436 -327.27436 -0.080100529 -0.0067331439 -0.56793543 0.33436698 -327.27436 0 844700 -327.27436 -327.27436 0.40238938 -0.020793755 0.3220458 0.90591609 -327.27436 0 844800 -327.27436 -327.27436 0.00027913926 0.0026412696 -0.0019135175 0.00010966573 -327.27436 0 844900 -327.27436 -327.27436 -4.3292555e-09 2.2955576e-07 -2.2029259e-07 -2.2250939e-08 -327.27436 0 844915 -327.27436 -327.27436 -5.555787e-09 -3.5879488e-07 5.5642121e-07 -2.142937e-07 -327.27436 0 Loop time of 0.755455 on 1 procs for 510 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 = -327.273172984 -327.274362267 -327.274362267 Force two-norm initial, final = 0.889632 1.12718e-09 Force max component initial, final = 0.536399 6.93385e-10 Final line search alpha, max atom move = 1 6.93385e-10 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61029 | 0.61029 | 0.61029 | 0.0 | 80.78 Neigh | 0.048934 | 0.048934 | 0.048934 | 0.0 | 6.48 Comm | 0.026859 | 0.026859 | 0.026859 | 0.0 | 3.56 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.13 Other | | 0.06829 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844915 -327.31792 -327.31792 -103.80355 425.62542 -400.99769 -336.0384 -327.31792 0 845000 -327.3188 -327.3188 5.5716314 10.045719 2.6816453 3.9875295 -327.3188 0 845100 -327.31881 -327.31881 -0.094429881 0.11504343 -0.11214791 -0.28618516 -327.31881 0 845200 -327.31881 -327.31881 -0.016873283 -0.013485216 -0.0040570382 -0.033077594 -327.31881 0 845300 -327.31881 -327.31881 -0.0010995373 -0.00092579355 -0.0010571884 -0.0013156298 -327.31881 0 845337 -327.31881 -327.31881 1.0992219e-05 -0.0024192092 0.0028199538 -0.000367768 -327.31881 0 Loop time of 0.627368 on 1 procs for 422 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 = -327.317919907 -327.318810269 -327.318810269 Force two-norm initial, final = 0.847965 4.79572e-06 Force max component initial, final = 0.530259 3.51379e-06 Final line search alpha, max atom move = 1 3.51379e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50544 | 0.50544 | 0.50544 | 0.0 | 80.57 Neigh | 0.042139 | 0.042139 | 0.042139 | 0.0 | 6.72 Comm | 0.022429 | 0.022429 | 0.022429 | 0.0 | 3.58 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.13 Other | | 0.05643 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19570 ave 19570 max 19570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19570 Ave neighs/atom = 168.707 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845337 -327.34425 -327.34425 -74.437277 434.36146 -407.30055 -250.37274 -327.34425 0 845400 -327.34473 -327.34473 -8.2402241 -22.191733 -5.6284356 3.0994968 -327.34473 0 845500 -327.34475 -327.34475 -0.20016158 -2.1287601 1.5163095 0.011965883 -327.34475 0 845600 -327.34475 -327.34475 0.76203475 3.272664 -0.82153347 -0.16502626 -327.34475 0 845700 -327.34475 -327.34475 -0.13859172 -1.2564752 0.74011218 0.10058789 -327.34475 0 845800 -327.34475 -327.34475 0.0048022301 -0.14473585 -0.087194143 0.24633668 -327.34475 0 845891 -327.34475 -327.34475 0.013021177 0.0062742656 0.01848709 0.014302175 -327.34475 0 Loop time of 0.810976 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 = -327.344245095 -327.344748837 -327.344748837 Force two-norm initial, final = 0.807761 3.23289e-05 Force max component initial, final = 0.541087 2.30345e-05 Final line search alpha, max atom move = 1 2.30345e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66322 | 0.66322 | 0.66322 | 0.0 | 81.78 Neigh | 0.044417 | 0.044417 | 0.044417 | 0.0 | 5.48 Comm | 0.028455 | 0.028455 | 0.028455 | 0.0 | 3.51 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.13 Other | | 0.07367 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 63 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 : 845891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845891 -327.34257 -327.34257 37.49099 502.25729 -450.35805 60.573738 -327.34257 0 845900 -327.34286 -327.34286 28.664231 95.874402 -45.496666 35.614958 -327.34286 0 846000 -327.34293 -327.34293 4.6268333 -0.5145711 5.3584946 9.0365764 -327.34293 0 846100 -327.34294 -327.34294 1.3413681 -2.0713576 4.038061 2.057401 -327.34294 0 846200 -327.34294 -327.34294 0.15416393 1.8318052 -1.3923169 0.023003433 -327.34294 0 846300 -327.34294 -327.34294 -0.1307347 -0.63087834 0.025275811 0.21339843 -327.34294 0 846400 -327.34294 -327.34294 -0.00062632638 0.00053487558 -0.0014423027 -0.00097155201 -327.34294 0 846426 -327.34294 -327.34294 -0.0063338488 -0.0015826033 -0.012244005 -0.0051749386 -327.34294 0 Loop time of 0.790564 on 1 procs for 535 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.342566483 -327.342942858 -327.342942858 Force two-norm initial, final = 0.844612 2.48505e-05 Force max component initial, final = 0.625619 1.52572e-05 Final line search alpha, max atom move = 1 1.52572e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6411 | 0.6411 | 0.6411 | 0.0 | 81.09 Neigh | 0.048767 | 0.048767 | 0.048767 | 0.0 | 6.17 Comm | 0.028075 | 0.028075 | 0.028075 | 0.0 | 3.55 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.13 Other | | 0.07142 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 70 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 : 846426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846426 -327.30513 -327.30513 60.237862 296.37669 -400.28772 284.62462 -327.30513 0 846500 -327.30585 -327.30585 -3.6531983 12.131987 14.251416 -37.342998 -327.30585 0 846600 -327.30586 -327.30586 0.18016121 -0.093202131 -0.08491057 0.71859634 -327.30586 0 846700 -327.30586 -327.30586 0.28058576 0.32953733 0.25514973 0.25707022 -327.30586 0 846800 -327.30586 -327.30586 0.041533405 -0.031784769 -0.11832678 0.27471176 -327.30586 0 846900 -327.30586 -327.30586 -0.018611964 -0.02664153 -0.0057517849 -0.023442577 -327.30586 0 846986 -327.30586 -327.30586 0.00065723815 -0.00080410323 0.0028473021 -7.1484431e-05 -327.30586 0 Loop time of 0.818602 on 1 procs for 560 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.305131212 -327.305858542 -327.305858542 Force two-norm initial, final = 0.721159 3.81399e-06 Force max component initial, final = 0.498622 3.54817e-06 Final line search alpha, max atom move = 1 3.54817e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67988 | 0.67988 | 0.67988 | 0.0 | 83.05 Neigh | 0.033263 | 0.033263 | 0.033263 | 0.0 | 4.06 Comm | 0.028001 | 0.028001 | 0.028001 | 0.0 | 3.42 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.0011756 | 0.0011756 | 0.0011756 | 0.0 | 0.14 Other | | 0.07611 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19570 ave 19570 max 19570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19570 Ave neighs/atom = 168.707 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846986 -327.22841 -327.22841 123.34326 264.48501 -411.21736 516.76213 -327.22841 0 847000 -327.23017 -327.23017 16.666901 27.752225 12.955497 9.2929813 -327.23017 0 847100 -327.23055 -327.23055 4.936448 -11.169369 39.80354 -13.824827 -327.23055 0 847200 -327.23057 -327.23057 0.095643361 -0.58147618 5.1793615 -4.3109552 -327.23057 0 847300 -327.23057 -327.23057 0.1908439 0.4016876 1.1167241 -0.94587994 -327.23057 0 847400 -327.23057 -327.23057 -0.0081661503 -0.048497429 0.030857212 -0.0068582342 -327.23057 0 847500 -327.23057 -327.23057 0.001335777 -0.0025140776 0.0033785681 0.0031428404 -327.23057 0 847600 -327.23057 -327.23057 1.6346895e-07 1.3003716e-05 -8.2749854e-06 -4.2383238e-06 -327.23057 0 847700 -327.23057 -327.23057 2.9747555e-07 3.6567451e-07 2.2748998e-07 2.9926217e-07 -327.23057 0 847721 -327.23057 -327.23057 9.2800751e-08 7.2224519e-07 -6.1215538e-07 1.6831245e-07 -327.23057 0 Loop time of 1.10112 on 1 procs for 735 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 = -327.228408005 -327.230573043 -327.230573043 Force two-norm initial, final = 0.90774 1.21426e-09 Force max component initial, final = 0.643768 8.99753e-10 Final line search alpha, max atom move = 1 8.99753e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87743 | 0.87743 | 0.87743 | 0.0 | 79.69 Neigh | 0.083467 | 0.083467 | 0.083467 | 0.0 | 7.58 Comm | 0.040177 | 0.040177 | 0.040177 | 0.0 | 3.65 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.02 Modify | 0.0014257 | 0.0014257 | 0.0014257 | 0.0 | 0.13 Other | | 0.09835 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19570 ave 19570 max 19570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19570 Ave neighs/atom = 168.707 Neighbor list builds = 120 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847721 -327.11271 -327.11271 189.64148 148.34942 -367.38557 787.96058 -327.11271 0 847800 -327.11708 -327.11708 -6.0402958 -9.7947904 0.54819544 -8.8742925 -327.11708 0 847900 -327.11717 -327.11717 -0.24802477 1.1365648 -0.65441157 -1.2262275 -327.11717 0 848000 -327.11717 -327.11717 -0.62512299 -0.63791692 -0.42887434 -0.80857772 -327.11717 0 848100 -327.11717 -327.11717 0.032324343 0.004406199 -0.0089674896 0.10153432 -327.11717 0 848200 -327.11717 -327.11717 0.00022929665 0.00079030848 -0.0022421484 0.0021397299 -327.11717 0 848300 -327.11717 -327.11717 4.6107058e-05 -5.9408008e-06 0.00029472858 -0.00015046661 -327.11717 0 848400 -327.11717 -327.11717 4.4439272e-07 1.0231194e-06 -1.2641362e-06 1.5741949e-06 -327.11717 0 848500 -327.11717 -327.11717 5.2900481e-09 -6.5439106e-09 2.3985576e-09 2.0015497e-08 -327.11717 0 848600 -327.11717 -327.11717 3.1078649e-09 2.0789794e-10 3.9694357e-09 5.146261e-09 -327.11717 0 848645 -327.11717 -327.11717 -1.6676758e-08 -1.7198689e-08 -2.4770107e-08 -8.0614767e-09 -327.11717 0 Loop time of 1.34427 on 1 procs for 924 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 = -327.112709667 -327.117167328 -327.117167328 Force two-norm initial, final = 1.13751 3.90801e-11 Force max component initial, final = 0.981771 3.08759e-11 Final line search alpha, max atom move = 1 3.08759e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.102 | 1.102 | 1.102 | 0.0 | 81.98 Neigh | 0.069317 | 0.069317 | 0.069317 | 0.0 | 5.16 Comm | 0.047344 | 0.047344 | 0.047344 | 0.0 | 3.52 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.02 Modify | 0.0017865 | 0.0017865 | 0.0017865 | 0.0 | 0.13 Other | | 0.1236 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19570 ave 19570 max 19570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19570 Ave neighs/atom = 168.707 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848645 -326.9654 -326.9654 246.44167 28.04921 -314.54506 1025.8209 -326.9654 0 848700 -326.97221 -326.97221 1.1294994 2.7186091 10.880084 -10.210195 -326.97221 0 848800 -326.97237 -326.97237 0.32811755 1.6279015 -0.87377637 0.23022751 -326.97237 0 848900 -326.97238 -326.97238 -0.30558049 -0.29367911 -0.98906673 0.36600437 -326.97238 0 849000 -326.97238 -326.97238 -1.2589241 -1.7430198 -1.5405523 -0.49320012 -326.97238 0 849100 -326.97238 -326.97238 0.17147626 0.2521317 -0.046216577 0.30851366 -326.97238 0 849200 -326.97238 -326.97238 -0.021832783 0.23563739 0.22364567 -0.5247814 -326.97238 0 849300 -326.97238 -326.97238 -0.058927759 -0.17221726 -0.063682253 0.059116232 -326.97238 0 849383 -326.97238 -326.97238 0.0040585931 -0.020292433 -0.0062846369 0.038752849 -326.97238 0 Loop time of 1.07023 on 1 procs for 738 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.965403875 -326.972378237 -326.972378237 Force two-norm initial, final = 1.38988 6.16294e-05 Force max component initial, final = 1.27842 4.82863e-05 Final line search alpha, max atom move = 1 4.82863e-05 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8814 | 0.8814 | 0.8814 | 0.0 | 82.36 Neigh | 0.052084 | 0.052084 | 0.052084 | 0.0 | 4.87 Comm | 0.037273 | 0.037273 | 0.037273 | 0.0 | 3.48 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.0014319 | 0.0014319 | 0.0014319 | 0.0 | 0.13 Other | | 0.09781 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4327 ave 4327 max 4327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 75 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849383 -326.79766 -326.79766 336.78709 36.318008 -252.10818 1226.1515 -326.79766 0 849400 -326.80542 -326.80542 -64.264012 -202.58088 38.066027 -28.277179 -326.80542 0 849500 -326.80703 -326.80703 23.647872 -5.6649552 31.41908 45.189491 -326.80703 0 849600 -326.80709 -326.80709 -0.46101553 -0.4282508 -2.0256646 1.0708688 -326.80709 0 849700 -326.80709 -326.80709 -0.70529607 -2.6418536 1.4988241 -0.97285871 -326.80709 0 849800 -326.80709 -326.80709 -0.26124857 -1.0435771 0.20341337 0.056418041 -326.80709 0 849900 -326.80709 -326.80709 -0.016504571 -0.041858398 0.025053881 -0.032709197 -326.80709 0 850000 -326.80709 -326.80709 -0.01236498 -0.021503714 -0.0051354587 -0.010455769 -326.80709 0 850003 -326.80709 -326.80709 0.025353803 0.032480653 0.022988186 0.02059257 -326.80709 0 Loop time of 0.937641 on 1 procs for 620 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 = -326.797656069 -326.807086484 -326.807086484 Force two-norm initial, final = 1.62319 5.82722e-05 Force max component initial, final = 1.5285 4.05072e-05 Final line search alpha, max atom move = 1 4.05072e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73692 | 0.73692 | 0.73692 | 0.0 | 78.59 Neigh | 0.082618 | 0.082618 | 0.082618 | 0.0 | 8.81 Comm | 0.034366 | 0.034366 | 0.034366 | 0.0 | 3.67 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.13 Other | | 0.08236 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 119 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850003 -326.62058 -326.62058 308.48353 -186.62268 -204.98609 1317.0594 -326.62058 0 850100 -326.63098 -326.63098 4.2780522 0.0099358926 -12.019779 24.844 -326.63098 0 850200 -326.63107 -326.63107 -0.063359495 -6.1634796 0.8528643 5.1205368 -326.63107 0 850300 -326.63107 -326.63107 -0.03378799 -0.28640764 0.44020303 -0.25515935 -326.63107 0 850400 -326.63107 -326.63107 0.0027216935 0.012219729 0.010818627 -0.014873276 -326.63107 0 850500 -326.63107 -326.63107 0.0030266844 -0.0035539933 -0.0024557069 0.015089753 -326.63107 0 850503 -326.63107 -326.63107 -0.0019972147 0.0161664 -0.021320931 -0.00083711277 -326.63107 0 Loop time of 0.779512 on 1 procs for 500 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.620580661 -326.631070133 -326.631070133 Force two-norm initial, final = 1.74315 3.3716e-05 Force max component initial, final = 1.64242 2.65977e-05 Final line search alpha, max atom move = 1 2.65977e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5971 | 0.5971 | 0.5971 | 0.0 | 76.60 Neigh | 0.085137 | 0.085137 | 0.085137 | 0.0 | 10.92 Comm | 0.029484 | 0.029484 | 0.029484 | 0.0 | 3.78 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.12 Other | | 0.06671 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850503 -326.44175 -326.44175 317.59501 -246.84343 -157.93099 1357.5595 -326.44175 0 850600 -326.45237 -326.45237 27.445249 9.6803678 0.86863942 71.786738 -326.45237 0 850700 -326.45251 -326.45251 -0.34826785 -0.4679204 1.5445545 -2.1214376 -326.45251 0 850800 -326.45252 -326.45252 4.0077722 4.033936 5.1658748 2.8235058 -326.45252 0 850900 -326.45252 -326.45252 -0.091292145 -0.53660505 -0.025234777 0.28796339 -326.45252 0 851000 -326.45252 -326.45252 0.30566638 0.30598779 0.39510659 0.21590475 -326.45252 0 851100 -326.45252 -326.45252 -0.093588453 -0.17359264 -0.30591953 0.19874682 -326.45252 0 851200 -326.45252 -326.45252 -0.018183085 -0.040132809 0.092751173 -0.10716762 -326.45252 0 851297 -326.45252 -326.45252 0.0024526068 0.0012239218 0.0030853365 0.003048562 -326.45252 0 Loop time of 1.21966 on 1 procs for 794 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 = -326.441750252 -326.452519619 -326.452519619 Force two-norm initial, final = 1.79733 9.11711e-06 Force max component initial, final = 1.69351 3.85021e-06 Final line search alpha, max atom move = 1 3.85021e-06 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95104 | 0.95104 | 0.95104 | 0.0 | 77.98 Neigh | 0.11527 | 0.11527 | 0.11527 | 0.0 | 9.45 Comm | 0.045208 | 0.045208 | 0.045208 | 0.0 | 3.71 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0015333 | 0.0015333 | 0.0015333 | 0.0 | 0.13 Other | | 0.1064 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 164 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851297 -326.27051 -326.27051 241.43529 -390.75927 -152.67633 1267.7415 -326.27051 0 851300 -326.27339 -326.27339 -485.86447 -224.51598 -1756.2166 523.13921 -326.27339 0 851400 -326.28024 -326.28024 -4.3487812 19.76561 24.576321 -57.388274 -326.28024 0 851500 -326.28034 -326.28034 -0.091343529 1.4585518 -1.6306099 -0.10197254 -326.28034 0 851600 -326.28034 -326.28034 2.2521609 2.3177182 3.7163853 0.72237902 -326.28034 0 851700 -326.28034 -326.28034 0.55440749 1.6726945 0.28634967 -0.29582175 -326.28034 0 851800 -326.28034 -326.28034 -0.048319468 -0.25349414 0.54313298 -0.43459725 -326.28034 0 851900 -326.28034 -326.28034 -0.013896622 -0.045873485 -0.01806919 0.02225281 -326.28034 0 852000 -326.28034 -326.28034 -0.0084676682 -0.020683248 -0.020158828 0.015439072 -326.28034 0 852100 -326.28034 -326.28034 -1.5568914e-05 -8.5558076e-05 8.6136576e-05 -4.7285243e-05 -326.28034 0 852200 -326.28034 -326.28034 -2.3345507e-07 1.8963844e-06 4.589249e-07 -3.0556745e-06 -326.28034 0 Loop time of 1.35242 on 1 procs for 903 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.270510163 -326.280338539 -326.280338539 Force two-norm initial, final = 1.72709 4.53892e-09 Force max component initial, final = 1.58205 3.81254e-09 Final line search alpha, max atom move = 1 3.81254e-09 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0835 | 1.0835 | 1.0835 | 0.0 | 80.12 Neigh | 0.097372 | 0.097372 | 0.097372 | 0.0 | 7.20 Comm | 0.048568 | 0.048568 | 0.048568 | 0.0 | 3.59 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.02 Modify | 0.0017314 | 0.0017314 | 0.0017314 | 0.0 | 0.13 Other | | 0.121 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 138 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852200 -326.29394 -326.29394 -57.193118 -37.319482 17.88517 -152.14504 -326.29394 0 852300 -326.29405 -326.29405 -0.55289085 -0.31168896 -0.86413656 -0.48284704 -326.29405 0 852400 -326.29405 -326.29405 0.020309472 -0.10540804 0.17056429 -0.0042278303 -326.29405 0 852500 -326.29405 -326.29405 0.045055283 -0.029577848 0.18221598 -0.017472287 -326.29405 0 852600 -326.29405 -326.29405 0.00017162382 0.00044525622 5.366359e-05 1.5951636e-05 -326.29405 0 852687 -326.29405 -326.29405 -5.7594417e-08 1.0466944e-07 1.3995603e-07 -4.1740873e-07 -326.29405 0 Loop time of 0.688451 on 1 procs for 487 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 = -326.293943899 -326.29405429 -326.29405429 Force two-norm initial, final = 0.20096 7.77995e-10 Force max component initial, final = 0.189931 5.21072e-10 Final line search alpha, max atom move = 1 5.21072e-10 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58128 | 0.58128 | 0.58128 | 0.0 | 84.43 Neigh | 0.018368 | 0.018368 | 0.018368 | 0.0 | 2.67 Comm | 0.023201 | 0.023201 | 0.023201 | 0.0 | 3.37 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.14 Other | | 0.06453 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852687 -326.12825 -326.12825 216.107 -405.86529 -121.84398 1176.0303 -326.12825 0 852700 -326.13488 -326.13488 -56.412376 15.818976 104.17958 -289.23569 -326.13488 0 852800 -326.13645 -326.13645 -10.716565 -33.957507 -15.664143 17.471955 -326.13645 0 852900 -326.13647 -326.13647 -0.76155245 -0.39973797 -5.1111921 3.2262727 -326.13647 0 853000 -326.13647 -326.13647 0.28708048 1.6304604 -0.41791588 -0.3513031 -326.13647 0 853100 -326.13647 -326.13647 0.13417024 0.15856577 0.99689638 -0.75295143 -326.13647 0 853200 -326.13647 -326.13647 -0.15129517 -0.34700131 0.33348289 -0.44036708 -326.13647 0 853300 -326.13647 -326.13647 0.038713272 0.064515145 0.093849441 -0.04222477 -326.13647 0 853400 -326.13647 -326.13647 0.00038862855 0.0017064925 -0.0022180502 0.0016774433 -326.13647 0 853500 -326.13647 -326.13647 0.00020677183 -0.00092312095 0.0015854598 -4.2023329e-05 -326.13647 0 853600 -326.13647 -326.13647 1.7744686e-05 2.1874876e-05 4.8388292e-06 2.6520352e-05 -326.13647 0 853700 -326.13647 -326.13647 5.6766176e-08 2.5145898e-07 -2.6266089e-07 1.8150043e-07 -326.13647 0 853769 -326.13647 -326.13647 2.3325475e-08 2.7077094e-08 2.7069579e-08 1.5829751e-08 -326.13647 0 Loop time of 1.58426 on 1 procs for 1082 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.128250009 -326.136473996 -326.136473996 Force two-norm initial, final = 1.61541 6.37684e-11 Force max component initial, final = 1.46801 3.38182e-11 Final line search alpha, max atom move = 1 3.38182e-11 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2967 | 1.2967 | 1.2967 | 0.0 | 81.85 Neigh | 0.086063 | 0.086063 | 0.086063 | 0.0 | 5.43 Comm | 0.055334 | 0.055334 | 0.055334 | 0.0 | 3.49 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.02 Modify | 0.0020449 | 0.0020449 | 0.0020449 | 0.0 | 0.13 Other | | 0.1438 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853769 -325.98998 -325.98998 202.37387 -364.04813 -90.771938 1061.9417 -325.98998 0 853800 -325.99602 -325.99602 31.266387 -55.783053 61.2011 88.381116 -325.99602 0 853900 -325.99644 -325.99644 -2.3282221 -25.879906 -0.38750039 19.28274 -325.99644 0 854000 -325.99645 -325.99645 0.96721593 -0.050542914 1.1557819 1.7964088 -325.99645 0 854100 -325.99646 -325.99646 0.97713484 -0.75522447 1.1208612 2.5657678 -325.99646 0 854200 -325.99646 -325.99646 0.13475273 0.47386485 -0.022070413 -0.04753625 -325.99646 0 854300 -325.99646 -325.99646 0.095929852 0.067469764 0.16674194 0.053577848 -325.99646 0 854400 -325.99646 -325.99646 0.24161337 0.073147418 0.37058972 0.28110298 -325.99646 0 854500 -325.99646 -325.99646 0.062670967 0.032031305 0.035054909 0.12092669 -325.99646 0 854561 -325.99646 -325.99646 0.0010431467 0.0011681768 0.005368058 -0.0034067946 -325.99646 0 Loop time of 1.1694 on 1 procs for 792 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.989976629 -325.996455465 -325.996455465 Force two-norm initial, final = 1.4555 8.09499e-06 Force max component initial, final = 1.32605 6.70455e-06 Final line search alpha, max atom move = 1 6.70455e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94819 | 0.94819 | 0.94819 | 0.0 | 81.08 Neigh | 0.073222 | 0.073222 | 0.073222 | 0.0 | 6.26 Comm | 0.0412 | 0.0412 | 0.0412 | 0.0 | 3.52 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0015094 | 0.0015094 | 0.0015094 | 0.0 | 0.13 Other | | 0.1051 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854561 -325.871 -325.871 185.12491 -298.72519 -67.289234 921.38917 -325.871 0 854600 -325.87568 -325.87568 -70.798395 -22.077908 -168.52187 -21.795409 -325.87568 0 854700 -325.87588 -325.87588 -0.90424015 -6.0616175 1.3292462 2.0196508 -325.87588 0 854800 -325.87588 -325.87588 0.64005626 2.1046118 1.0336671 -1.2181101 -325.87588 0 854900 -325.87588 -325.87588 -0.72836213 -0.4580314 -0.75876243 -0.96829256 -325.87588 0 855000 -325.87588 -325.87588 -0.355526 -0.31334402 -0.87598682 0.12275286 -325.87588 0 855100 -325.87588 -325.87588 -0.033070686 0.013497439 0.0052973006 -0.1180068 -325.87588 0 855200 -325.87588 -325.87588 -0.032208179 -0.037144441 -0.0054185474 -0.054061547 -325.87588 0 855300 -325.87588 -325.87588 -0.11493178 -0.2035219 -0.047071601 -0.094201843 -325.87588 0 855359 -325.87588 -325.87588 0.0017517248 0.0019442789 0.00045981522 0.0028510802 -325.87588 0 Loop time of 1.15978 on 1 procs for 798 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.871004081 -325.875881974 -325.875881974 Force two-norm initial, final = 1.25553 5.19723e-06 Force max component initial, final = 1.15086 3.56079e-06 Final line search alpha, max atom move = 1 3.56079e-06 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95813 | 0.95813 | 0.95813 | 0.0 | 82.61 Neigh | 0.053673 | 0.053673 | 0.053673 | 0.0 | 4.63 Comm | 0.039965 | 0.039965 | 0.039965 | 0.0 | 3.45 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0015101 | 0.0015101 | 0.0015101 | 0.0 | 0.13 Other | | 0.1063 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855359 -325.7738 -325.7738 145.78151 -259.1594 -54.465378 750.96931 -325.7738 0 855400 -325.77705 -325.77705 -6.5393357 -11.192403 -5.7407185 -2.6848859 -325.77705 0 855500 -325.77721 -325.77721 -0.18578045 -0.55254405 -1.0854482 1.0806509 -325.77721 0 855600 -325.77721 -325.77721 0.077702621 -0.95691873 1.1061824 0.083844147 -325.77721 0 855700 -325.77721 -325.77721 0.51925625 1.7709766 0.095187592 -0.30839544 -325.77721 0 855800 -325.77721 -325.77721 0.89746008 0.80108327 0.95028597 0.94101099 -325.77721 0 855900 -325.77721 -325.77721 0.08754935 0.24994354 -0.021475042 0.034179554 -325.77721 0 856000 -325.77721 -325.77721 0.052991333 0.12789348 -0.038425633 0.069506153 -325.77721 0 856100 -325.77721 -325.77721 0.014384788 -0.016514754 -0.010377353 0.070046471 -325.77721 0 856200 -325.77721 -325.77721 4.7957423e-06 1.8931365e-06 -9.3341636e-07 1.3427507e-05 -325.77721 0 856263 -325.77721 -325.77721 -3.5395062e-06 -1.5974004e-06 2.16106e-06 -1.1182178e-05 -325.77721 0 Loop time of 1.30117 on 1 procs for 904 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 = -325.773803942 -325.777214079 -325.777214079 Force two-norm initial, final = 1.02963 2.05338e-08 Force max component initial, final = 0.938237 1.39699e-08 Final line search alpha, max atom move = 1 1.39699e-08 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0862 | 1.0862 | 1.0862 | 0.0 | 83.48 Neigh | 0.048116 | 0.048116 | 0.048116 | 0.0 | 3.70 Comm | 0.044485 | 0.044485 | 0.044485 | 0.0 | 3.42 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.02 Modify | 0.0017281 | 0.0017281 | 0.0017281 | 0.0 | 0.13 Other | | 0.1204 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856263 -325.69978 -325.69978 103.27746 -210.06258 -44.807083 564.70205 -325.69978 0 856300 -325.70155 -325.70155 5.0925002 3.4433208 7.0350696 4.7991103 -325.70155 0 856400 -325.70166 -325.70166 1.7555814 -1.4044719 3.5100285 3.1611877 -325.70166 0 856500 -325.70166 -325.70166 0.9456262 0.3822358 0.18146655 2.2731763 -325.70166 0 856600 -325.70166 -325.70166 0.45247541 -0.028013338 0.84422618 0.54121339 -325.70166 0 856700 -325.70166 -325.70166 0.022463032 0.037048109 0.019094044 0.011246943 -325.70166 0 856800 -325.70166 -325.70166 0.0014523782 0.0056182103 -0.0013222457 6.1169934e-05 -325.70166 0 856900 -325.70166 -325.70166 2.4392401e-06 1.6971629e-06 -4.9064738e-07 6.1112048e-06 -325.70166 0 857000 -325.70166 -325.70166 8.7569051e-07 1.0327689e-06 4.2297695e-07 1.1713257e-06 -325.70166 0 857100 -325.70166 -325.70166 -1.5960734e-09 -1.4473744e-09 -5.0555056e-10 -2.8352951e-09 -325.70166 0 857147 -325.70166 -325.70166 -4.511997e-10 -4.2558434e-09 -4.4843202e-09 7.3865646e-09 -325.70166 0 Loop time of 1.28532 on 1 procs for 884 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.699780314 -325.701656605 -325.701656605 Force two-norm initial, final = 0.781631 1.33227e-11 Force max component initial, final = 0.705695 9.23027e-12 Final line search alpha, max atom move = 1 9.23027e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0695 | 1.0695 | 1.0695 | 0.0 | 83.21 Neigh | 0.049554 | 0.049554 | 0.049554 | 0.0 | 3.86 Comm | 0.043846 | 0.043846 | 0.043846 | 0.0 | 3.41 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.03 Modify | 0.0017123 | 0.0017123 | 0.0017123 | 0.0 | 0.13 Other | | 0.1203 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 70 Dangerous builds = 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 : 857147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857147 -325.64854 -325.64854 94.536206 -126.19924 -17.380039 427.1879 -325.64854 0 857200 -325.64951 -325.64951 2.0229075 4.9703943 0.64873627 0.44959202 -325.64951 0 857300 -325.64954 -325.64954 -0.95793982 -0.89769727 -0.9951207 -0.98100151 -325.64954 0 857400 -325.64954 -325.64954 -0.2830823 -0.40525947 -0.69575762 0.2517702 -325.64954 0 857500 -325.64954 -325.64954 0.0075956406 -0.52938865 0.48412177 0.068053803 -325.64954 0 857600 -325.64954 -325.64954 0.0015510966 0.00067035759 0.005039622 -0.0010566898 -325.64954 0 857700 -325.64954 -325.64954 0.0035044229 0.0027724868 0.0045565723 0.0031842096 -325.64954 0 857741 -325.64954 -325.64954 -5.6369251e-05 0.00023384435 -1.3160343e-05 -0.00038979176 -325.64954 0 Loop time of 0.876164 on 1 procs for 594 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 = -325.648541982 -325.649541787 -325.649541787 Force two-norm initial, final = 0.575311 5.82718e-07 Force max component initial, final = 0.53393 4.87177e-07 Final line search alpha, max atom move = 1 4.87177e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71694 | 0.71694 | 0.71694 | 0.0 | 81.83 Neigh | 0.047123 | 0.047123 | 0.047123 | 0.0 | 5.38 Comm | 0.030737 | 0.030737 | 0.030737 | 0.0 | 3.51 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.13 Other | | 0.08004 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857741 -325.62078 -325.62078 51.432384 -67.929363 -10.382099 232.60861 -325.62078 0 857800 -325.62107 -325.62107 -0.0058019663 11.548132 -11.799888 0.23434984 -325.62107 0 857900 -325.62109 -325.62109 1.3220025 0.89907416 1.7458791 1.3210543 -325.62109 0 858000 -325.62109 -325.62109 0.059091529 -0.040812093 0.031493669 0.18659301 -325.62109 0 858100 -325.62109 -325.62109 0.010684762 0.0002102948 0.019729159 0.012114831 -325.62109 0 858200 -325.62109 -325.62109 0.00011300531 0.00031885714 2.3390682e-06 1.7819734e-05 -325.62109 0 858300 -325.62109 -325.62109 7.7794287e-08 7.6636356e-07 3.5867523e-07 -8.9165592e-07 -325.62109 0 858388 -325.62109 -325.62109 2.1556835e-08 2.0740265e-08 2.1611042e-08 2.2319197e-08 -325.62109 0 Loop time of 0.943291 on 1 procs for 647 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.620776752 -325.621085786 -325.621085786 Force two-norm initial, final = 0.313389 5.10428e-11 Force max component initial, final = 0.29077 2.78995e-11 Final line search alpha, max atom move = 1 2.78995e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7786 | 0.7786 | 0.7786 | 0.0 | 82.54 Neigh | 0.044002 | 0.044002 | 0.044002 | 0.0 | 4.66 Comm | 0.032661 | 0.032661 | 0.032661 | 0.0 | 3.46 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.13 Other | | 0.08661 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 62 Dangerous builds = 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 : 858388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858388 -325.61644 -325.61644 8.3377864 -8.4996704 -4.2069013 37.719931 -325.61644 0 858400 -325.61645 -325.61645 -2.6637865 6.5442211 -10.701374 -3.8342064 -325.61645 0 858500 -325.61646 -325.61646 0.83984438 0.44907628 1.4978542 0.57260264 -325.61646 0 858600 -325.61646 -325.61646 -0.36941884 -0.26238313 -0.14950844 -0.69636495 -325.61646 0 858700 -325.61646 -325.61646 -0.055314162 -0.33067244 0.05270612 0.11202384 -325.61646 0 858800 -325.61646 -325.61646 0.012241974 -0.034048794 0.058847515 0.0119272 -325.61646 0 858900 -325.61646 -325.61646 0.00034328746 0.0030367681 0.0023049774 -0.0043118831 -325.61646 0 859000 -325.61646 -325.61646 -0.00021530867 -0.000408161 -0.00050634452 0.00026857953 -325.61646 0 859035 -325.61646 -325.61646 1.4391336e-05 -0.00014086776 -4.8995897e-05 0.00023303766 -325.61646 0 Loop time of 0.9021 on 1 procs for 647 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.61643507 -325.616458913 -325.616458913 Force two-norm initial, final = 0.0533579 3.47869e-07 Force max component initial, final = 0.0471549 2.91327e-07 Final line search alpha, max atom move = 1 2.91327e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77929 | 0.77929 | 0.77929 | 0.0 | 86.39 Neigh | 0.0056648 | 0.0056648 | 0.0056648 | 0.0 | 0.63 Comm | 0.029312 | 0.029312 | 0.029312 | 0.0 | 3.25 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0012524 | 0.0012524 | 0.0012524 | 0.0 | 0.14 Other | | 0.08639 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859035 -325.63553 -325.63553 -34.218985 50.324522 1.771748 -154.75322 -325.63553 0 859100 -325.63567 -325.63567 0.27536484 0.28738 -4.8460957 5.3848102 -325.63567 0 859200 -325.63568 -325.63568 0.14029566 1.0120985 0.26059452 -0.85180607 -325.63568 0 859300 -325.63568 -325.63568 -0.15013728 -0.25708976 -0.081669895 -0.11165217 -325.63568 0 859400 -325.63568 -325.63568 0.084718637 0.098995512 0.0079315831 0.14722882 -325.63568 0 859500 -325.63568 -325.63568 -0.059050538 -0.1368753 -0.018252841 -0.022023479 -325.63568 0 859600 -325.63568 -325.63568 0.0014214385 0.015886179 -0.0022588696 -0.0093629936 -325.63568 0 859700 -325.63568 -325.63568 0.0018865002 0.00037130525 0.0048355919 0.00045260331 -325.63568 0 859800 -325.63568 -325.63568 5.0525106e-07 2.7089505e-05 3.1412482e-05 -5.6986233e-05 -325.63568 0 859900 -325.63568 -325.63568 -4.0557672e-09 -1.2200885e-08 -1.486555e-09 1.520138e-09 -325.63568 0 859936 -325.63568 -325.63568 -3.9468667e-09 -4.9793828e-09 -3.5330742e-10 -6.5079098e-09 -325.63568 0 Loop time of 1.2913 on 1 procs for 901 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.635531513 -325.635679733 -325.635679733 Force two-norm initial, final = 0.210542 1.11797e-11 Force max component initial, final = 0.193464 8.13592e-12 Final line search alpha, max atom move = 1 8.13592e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0893 | 1.0893 | 1.0893 | 0.0 | 84.36 Neigh | 0.036879 | 0.036879 | 0.036879 | 0.0 | 2.86 Comm | 0.043192 | 0.043192 | 0.043192 | 0.0 | 3.34 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.02 Modify | 0.0017645 | 0.0017645 | 0.0017645 | 0.0 | 0.14 Other | | 0.1199 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 52 Dangerous builds = 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 : 859936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859936 -325.67795 -325.67795 -75.753024 106.89387 8.1569596 -342.3099 -325.67795 0 860000 -325.6786 -325.6786 5.6671335 8.7796732 6.1160009 2.1057266 -325.6786 0 860100 -325.67862 -325.67862 2.8261794 2.325351 3.0034096 3.1497775 -325.67862 0 860200 -325.67862 -325.67862 0.81740301 0.77449621 1.8636276 -0.18591473 -325.67862 0 860300 -325.67862 -325.67862 -0.2756222 -0.31736803 -0.16391743 -0.34558114 -325.67862 0 860400 -325.67862 -325.67862 -0.0070124319 0.037765148 -0.070826416 0.012023972 -325.67862 0 860500 -325.67862 -325.67862 -5.0721225e-05 -0.00022847972 -3.7646617e-05 0.00011396267 -325.67862 0 860600 -325.67862 -325.67862 -4.7299065e-06 -5.189603e-05 3.2591727e-05 5.1145831e-06 -325.67862 0 860700 -325.67862 -325.67862 3.6769601e-09 -2.1292098e-09 -1.1111167e-08 2.4271257e-08 -325.67862 0 860736 -325.67862 -325.67862 -2.6052952e-09 -7.3274105e-09 1.0900104e-08 -1.1388579e-08 -325.67862 0 Loop time of 1.14866 on 1 procs for 800 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.67795366 -325.678624598 -325.678624598 Force two-norm initial, final = 0.462862 2.48959e-11 Force max component initial, final = 0.427916 1.4237e-11 Final line search alpha, max atom move = 1 1.4237e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96412 | 0.96412 | 0.96412 | 0.0 | 83.93 Neigh | 0.036878 | 0.036878 | 0.036878 | 0.0 | 3.21 Comm | 0.038758 | 0.038758 | 0.038758 | 0.0 | 3.37 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0015385 | 0.0015385 | 0.0015385 | 0.0 | 0.13 Other | | 0.1071 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 52 Dangerous builds = 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 : 860736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860736 -325.74377 -325.74377 -82.746721 201.78812 20.712184 -470.74047 -325.74377 0 860800 -325.74513 -325.74513 -3.9195748 -5.5032252 -19.033805 12.778306 -325.74513 0 860900 -325.74517 -325.74517 -0.59115103 -1.7005673 -2.2051074 2.1322216 -325.74517 0 861000 -325.74517 -325.74517 0.082349223 0.43618848 0.5113769 -0.70051771 -325.74517 0 861100 -325.74517 -325.74517 -0.095109214 -0.0991154 -0.13436091 -0.051851334 -325.74517 0 861200 -325.74517 -325.74517 -0.00015354341 -0.0018130361 0.0012289653 0.00012344052 -325.74517 0 861300 -325.74517 -325.74517 -3.3741049e-05 -3.3944145e-05 -3.7418353e-05 -2.9860649e-05 -325.74517 0 861400 -325.74517 -325.74517 -2.6853463e-09 -2.2423085e-08 -2.8320638e-08 4.2687684e-08 -325.74517 0 861500 -325.74517 -325.74517 -4.5935609e-09 1.2152445e-09 -1.054068e-08 -4.4552469e-09 -325.74517 0 861512 -325.74517 -325.74517 -2.4969986e-09 -1.8099331e-09 1.7285809e-09 -7.4096435e-09 -325.74517 0 Loop time of 1.10614 on 1 procs for 776 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.743774736 -325.745173758 -325.745173758 Force two-norm initial, final = 0.662804 1.61439e-11 Force max component initial, final = 0.5884 9.26213e-12 Final line search alpha, max atom move = 1 9.26213e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93578 | 0.93578 | 0.93578 | 0.0 | 84.60 Neigh | 0.028397 | 0.028397 | 0.028397 | 0.0 | 2.57 Comm | 0.036889 | 0.036889 | 0.036889 | 0.0 | 3.33 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.03 Modify | 0.0014851 | 0.0014851 | 0.0014851 | 0.0 | 0.13 Other | | 0.1033 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 40 Dangerous builds = 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 : 861512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861512 -325.83294 -325.83294 -89.240581 290.65625 32.778781 -591.15678 -325.83294 0 861600 -325.83532 -325.83532 2.1329972 -9.2918655 -8.0672831 23.75814 -325.83532 0 861700 -325.83538 -325.83538 -2.3450487 -2.3433527 -0.5258758 -4.1659175 -325.83538 0 861800 -325.83538 -325.83538 1.8867969 3.0379709 1.6257562 0.99666362 -325.83538 0 861900 -325.83538 -325.83538 -0.0118094 -0.097735154 -0.14710432 0.20941127 -325.83538 0 862000 -325.83538 -325.83538 -0.0027721302 -0.011806439 0.0072560301 -0.0037659815 -325.83538 0 862063 -325.83538 -325.83538 0.0024269142 -0.0013353158 -0.0017654328 0.010381491 -325.83538 0 Loop time of 0.843369 on 1 procs for 551 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.832943089 -325.835383932 -325.835383932 Force two-norm initial, final = 0.853835 1.35914e-05 Force max component initial, final = 0.738814 1.29754e-05 Final line search alpha, max atom move = 1 1.29754e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66478 | 0.66478 | 0.66478 | 0.0 | 78.82 Neigh | 0.072506 | 0.072506 | 0.072506 | 0.0 | 8.60 Comm | 0.030739 | 0.030739 | 0.030739 | 0.0 | 3.64 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.13 Other | | 0.07413 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862063 -325.94499 -325.94499 -127.74285 325.4262 43.61661 -752.27136 -325.94499 0 862100 -325.94863 -325.94863 -51.887564 -123.93849 14.221324 -45.945521 -325.94863 0 862200 -325.94898 -325.94898 -1.2091208 -1.0246349 -0.79579684 -1.8069307 -325.94898 0 862300 -325.949 -325.949 -3.074337 -2.8168398 -3.7699891 -2.6361821 -325.949 0 862400 -325.949 -325.949 0.097454357 0.16773241 -0.09699651 0.22162717 -325.949 0 862500 -325.949 -325.949 0.020650456 0.074071318 -0.07860251 0.066482562 -325.949 0 862600 -325.949 -325.949 0.00021319391 0.00024031022 0.00025094739 0.00014832411 -325.949 0 862613 -325.949 -325.949 -0.0010545838 -0.0015123773 -0.00067084388 -0.00098053026 -325.949 0 Loop time of 0.844453 on 1 procs for 550 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 = -325.944985025 -325.949001528 -325.949001528 Force two-norm initial, final = 1.06228 3.30217e-06 Force max component initial, final = 0.939992 1.88903e-06 Final line search alpha, max atom move = 1 1.88903e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67257 | 0.67257 | 0.67257 | 0.0 | 79.65 Neigh | 0.066242 | 0.066242 | 0.066242 | 0.0 | 7.84 Comm | 0.030578 | 0.030578 | 0.030578 | 0.0 | 3.62 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.13 Other | | 0.0738 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862613 -326.07764 -326.07764 -193.8212 307.84743 52.918596 -942.22961 -326.07764 0 862700 -326.08311 -326.08311 -27.219929 -38.318282 -18.827895 -24.513611 -326.08311 0 862800 -326.08325 -326.08325 -2.6662319 -3.299444 -0.83384336 -3.8654083 -326.08325 0 862900 -326.08325 -326.08325 0.0024298109 0.1282942 -0.24506528 0.12406051 -326.08325 0 863000 -326.08325 -326.08325 0.018378945 0.014175775 0.01242419 0.02853687 -326.08325 0 863100 -326.08325 -326.08325 0.0028885704 0.0014418705 0.0066170621 0.00060677854 -326.08325 0 863200 -326.08325 -326.08325 0.00045763496 -6.4435314e-05 0.0012647553 0.00017258493 -326.08325 0 863300 -326.08325 -326.08325 2.3703306e-05 3.5938811e-05 7.6576217e-05 -4.1405109e-05 -326.08325 0 863400 -326.08325 -326.08325 -1.3414846e-08 1.1276777e-09 4.8346537e-09 -4.6206871e-08 -326.08325 0 863500 -326.08325 -326.08325 -7.031194e-09 3.1179236e-09 -2.2253335e-08 -1.9581705e-09 -326.08325 0 863547 -326.08325 -326.08325 -2.1783876e-09 -8.172974e-09 6.785968e-09 -5.1481568e-09 -326.08325 0 Loop time of 1.3665 on 1 procs for 934 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.077636971 -326.083251692 -326.083251692 Force two-norm initial, final = 1.2828 1.49661e-11 Force max component initial, final = 1.17707 1.02052e-11 Final line search alpha, max atom move = 1 1.02052e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1231 | 1.1231 | 1.1231 | 0.0 | 82.19 Neigh | 0.069258 | 0.069258 | 0.069258 | 0.0 | 5.07 Comm | 0.047613 | 0.047613 | 0.047613 | 0.0 | 3.48 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.02 Modify | 0.0018051 | 0.0018051 | 0.0018051 | 0.0 | 0.13 Other | | 0.1244 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863547 -326.22799 -326.22799 -219.93299 341.62242 86.846072 -1088.2675 -326.22799 0 863600 -326.23501 -326.23501 -18.675017 62.712059 -93.460505 -25.276605 -326.23501 0 863700 -326.2353 -326.2353 -2.1771102 -5.1093408 7.2090609 -8.6310508 -326.2353 0 863800 -326.2353 -326.2353 -1.0368164 -1.3553274 -2.4034182 0.64829633 -326.2353 0 863900 -326.2353 -326.2353 -2.5489847 -9.296139 -2.7633548 4.4125396 -326.2353 0 864000 -326.23531 -326.23531 -0.014675506 -0.080909969 -0.13740539 0.17428884 -326.23531 0 864100 -326.23531 -326.23531 -0.0092414133 -0.0022783162 -0.006519804 -0.01892612 -326.23531 0 864200 -326.23531 -326.23531 5.3204571e-05 0.00044594424 0.00098826062 -0.0012745911 -326.23531 0 864300 -326.23531 -326.23531 -2.2679914e-07 -5.5387018e-06 5.0969132e-06 -2.3860882e-07 -326.23531 0 864338 -326.23531 -326.23531 1.0384977e-08 -2.3080981e-09 3.6603245e-08 -3.1402161e-09 -326.23531 0 Loop time of 1.18123 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.227993325 -326.235305052 -326.235305052 Force two-norm initial, final = 1.47529 6.39458e-11 Force max component initial, final = 1.35911 4.57015e-11 Final line search alpha, max atom move = 1 4.57015e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95244 | 0.95244 | 0.95244 | 0.0 | 80.63 Neigh | 0.078867 | 0.078867 | 0.078867 | 0.0 | 6.68 Comm | 0.042131 | 0.042131 | 0.042131 | 0.0 | 3.57 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.0015149 | 0.0015149 | 0.0015149 | 0.0 | 0.13 Other | | 0.1061 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864338 -326.3926 -326.3926 -255.92198 303.94688 98.836894 -1170.5497 -326.3926 0 864400 -326.40109 -326.40109 -13.729928 -9.7122566 -7.7019332 -23.775595 -326.40109 0 864500 -326.4013 -326.4013 4.5797643 4.7191917 7.2715533 1.7485478 -326.4013 0 864600 -326.4013 -326.4013 -0.70697188 -0.97153325 2.332824 -3.4822064 -326.4013 0 864700 -326.4013 -326.4013 0.165838 0.24815067 -0.063533892 0.31289723 -326.4013 0 864800 -326.4013 -326.4013 0.00016199818 0.051782987 0.0011779222 -0.052474915 -326.4013 0 864900 -326.4013 -326.4013 -0.043082406 -0.047764144 -0.034299487 -0.047183587 -326.4013 0 865000 -326.4013 -326.4013 -0.0058071613 -0.021952891 -0.0094091614 0.013940569 -326.4013 0 865077 -326.4013 -326.4013 -0.0057403422 -0.00039810402 -0.0094033176 -0.0074196048 -326.4013 0 Loop time of 1.10267 on 1 procs for 739 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.392596484 -326.401304456 -326.401304456 Force two-norm initial, final = 1.56707 1.50531e-05 Force max component initial, final = 1.46141 1.17364e-05 Final line search alpha, max atom move = 1 1.17364e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89129 | 0.89129 | 0.89129 | 0.0 | 80.83 Neigh | 0.071751 | 0.071751 | 0.071751 | 0.0 | 6.51 Comm | 0.039169 | 0.039169 | 0.039169 | 0.0 | 3.55 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.0014064 | 0.0014064 | 0.0014064 | 0.0 | 0.13 Other | | 0.09884 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865077 -326.56618 -326.56618 -265.80029 277.9544 128.9929 -1204.3482 -326.56618 0 865100 -326.57462 -326.57462 -6.47845 20.897636 42.368068 -82.701053 -326.57462 0 865200 -326.57566 -326.57566 -0.36151196 -4.7617083 -13.272279 16.949451 -326.57566 0 865300 -326.57569 -326.57569 1.0500125 0.26106572 2.6665915 0.22238032 -326.57569 0 865400 -326.57569 -326.57569 -0.56747845 -0.45129521 -0.21540742 -1.0357327 -326.57569 0 865500 -326.57569 -326.57569 0.357967 0.50595052 0.33683212 0.23111837 -326.57569 0 865600 -326.57569 -326.57569 -0.24659137 -0.24485871 -0.13231458 -0.36260081 -326.57569 0 865700 -326.57569 -326.57569 -0.0077770768 -0.00094245448 -0.016068664 -0.0063201116 -326.57569 0 865800 -326.57569 -326.57569 -0.0037160689 -0.0012648053 -0.0060546724 -0.003828729 -326.57569 0 865900 -326.57569 -326.57569 -1.3758581e-06 -8.871429e-07 -1.0635e-06 -2.1769315e-06 -326.57569 0 866000 -326.57569 -326.57569 -5.3340409e-09 5.2607113e-08 -1.111738e-07 4.2564568e-08 -326.57569 0 866027 -326.57569 -326.57569 8.065572e-09 -5.9754562e-09 8.2551194e-09 2.1917053e-08 -326.57569 0 Loop time of 1.41635 on 1 procs for 950 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 = -326.566180849 -326.575694854 -326.575694854 Force two-norm initial, final = 1.60638 3.79047e-11 Force max component initial, final = 1.50308 2.73587e-11 Final line search alpha, max atom move = 1 2.73587e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1518 | 1.1518 | 1.1518 | 0.0 | 81.32 Neigh | 0.084725 | 0.084725 | 0.084725 | 0.0 | 5.98 Comm | 0.050049 | 0.050049 | 0.050049 | 0.0 | 3.53 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.02 Modify | 0.0018494 | 0.0018494 | 0.0018494 | 0.0 | 0.13 Other | | 0.1276 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866027 -326.74163 -326.74163 -315.11875 145.44424 155.84499 -1246.6455 -326.74163 0 866100 -326.75157 -326.75157 4.4128619 -6.8732964 33.31174 -13.199858 -326.75157 0 866200 -326.75204 -326.75204 3.2560419 -8.5860181 27.555404 -9.2012607 -326.75204 0 866300 -326.75205 -326.75205 0.55288174 0.50960748 0.50430359 0.64473416 -326.75205 0 866400 -326.75205 -326.75205 -0.0042533419 -0.026329519 -0.015493682 0.029063175 -326.75205 0 866500 -326.75205 -326.75205 -0.024942722 -0.040752383 -0.015296576 -0.018779208 -326.75205 0 866532 -326.75205 -326.75205 -0.0019928376 -0.0012806463 -0.003260127 -0.0014377394 -326.75205 0 Loop time of 0.814682 on 1 procs for 505 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.741628388 -326.752048968 -326.752048968 Force two-norm initial, final = 1.6342 6.68111e-06 Force max component initial, final = 1.55532 4.06557e-06 Final line search alpha, max atom move = 1 4.06557e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6108 | 0.6108 | 0.6108 | 0.0 | 74.97 Neigh | 0.10346 | 0.10346 | 0.10346 | 0.0 | 12.70 Comm | 0.031401 | 0.031401 | 0.031401 | 0.0 | 3.85 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.12 Other | | 0.06786 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4327 ave 4327 max 4327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 148 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866532 -326.9134 -326.9134 -321.99859 26.030915 200.30671 -1192.3334 -326.9134 0 866600 -326.92278 -326.92278 -48.648219 -52.656486 -30.57623 -62.711941 -326.92278 0 866700 -326.92314 -326.92314 -27.326189 -6.9268802 -76.936139 1.8844523 -326.92314 0 866800 -326.92317 -326.92317 1.550208 5.3227007 -1.6738495 1.0017727 -326.92317 0 866900 -326.92317 -326.92317 0.46927682 0.55518965 0.14848217 0.70415864 -326.92317 0 867000 -326.92317 -326.92317 0.25236317 0.20709501 0.078961413 0.47103308 -326.92317 0 867100 -326.92317 -326.92317 -0.26253382 -0.48733527 0.35441917 -0.65468535 -326.92317 0 867200 -326.92317 -326.92317 0.087977204 0.37735402 -0.096898322 -0.01652408 -326.92317 0 867300 -326.92317 -326.92317 0.050136504 0.019082293 0.041903583 0.089423637 -326.92317 0 867400 -326.92317 -326.92317 0.00079321009 0.0062508633 -0.0057777175 0.0019064845 -326.92317 0 867421 -326.92317 -326.92317 -0.0012699802 -0.00092724219 -0.0012529588 -0.0016297397 -326.92317 0 Loop time of 1.39636 on 1 procs for 889 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.913400729 -326.923170459 -326.923170459 Force two-norm initial, final = 1.56276 2.82487e-06 Force max component initial, final = 1.48693 2.03266e-06 Final line search alpha, max atom move = 1 2.03266e-06 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0796 | 1.0796 | 1.0796 | 0.0 | 77.32 Neigh | 0.14414 | 0.14414 | 0.14414 | 0.0 | 10.32 Comm | 0.051955 | 0.051955 | 0.051955 | 0.0 | 3.72 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.02 Modify | 0.0017037 | 0.0017037 | 0.0017037 | 0.0 | 0.12 Other | | 0.1186 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 206 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867421 -327.07191 -327.07191 -265.8448 -33.019788 255.43171 -1019.9463 -327.07191 0 867500 -327.07907 -327.07907 16.981298 38.401637 -6.33142 18.873678 -327.07907 0 867600 -327.07918 -327.07918 -1.1400378 0.25827293 -2.5866915 -1.091695 -327.07918 0 867700 -327.07918 -327.07918 -1.0324654 0.4707823 -1.7637849 -1.8043937 -327.07918 0 867800 -327.07919 -327.07919 0.03029948 0.031573569 0.012841597 0.046483274 -327.07919 0 867900 -327.07919 -327.07919 -0.013010364 0.038970227 -0.046169804 -0.031831514 -327.07919 0 867913 -327.07919 -327.07919 0.001158968 -0.0011412905 0.00097268966 0.003645505 -327.07919 0 Loop time of 0.77743 on 1 procs for 492 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.07190922 -327.079185284 -327.079185284 Force two-norm initial, final = 1.3612 8.87067e-06 Force max component initial, final = 1.27138 4.54504e-06 Final line search alpha, max atom move = 1 4.54504e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59502 | 0.59502 | 0.59502 | 0.0 | 76.54 Neigh | 0.085812 | 0.085812 | 0.085812 | 0.0 | 11.04 Comm | 0.029382 | 0.029382 | 0.029382 | 0.0 | 3.78 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.12 Other | | 0.06612 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 122 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867913 -327.20149 -327.20149 -202.91048 -104.56347 313.70613 -817.87411 -327.20149 0 868000 -327.20623 -327.20623 -16.632809 -24.980163 -7.7757296 -17.142534 -327.20623 0 868100 -327.20629 -327.20629 0.13522067 0.34247784 0.24779338 -0.1846092 -327.20629 0 868200 -327.20629 -327.20629 0.7516888 0.94584952 0.29364397 1.0155729 -327.20629 0 868300 -327.20629 -327.20629 -0.031094106 -0.049341191 -0.016927064 -0.027014064 -327.20629 0 868400 -327.20629 -327.20629 0.0020744117 0.0035637478 0.0027367622 -7.727494e-05 -327.20629 0 868500 -327.20629 -327.20629 7.2377239e-05 5.6377882e-05 7.2055238e-05 8.8698598e-05 -327.20629 0 868600 -327.20629 -327.20629 5.7185323e-07 1.2759261e-06 -2.508053e-06 2.9476865e-06 -327.20629 0 868700 -327.20629 -327.20629 2.8496457e-08 2.7037748e-08 6.3422897e-08 -4.9712748e-09 -327.20629 0 868758 -327.20629 -327.20629 -4.9426344e-10 5.4116633e-10 9.3043482e-10 -2.9543915e-09 -327.20629 0 Loop time of 1.24186 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.201486376 -327.206289751 -327.206289751 Force two-norm initial, final = 1.13866 6.16932e-12 Force max component initial, final = 1.01919 3.68226e-12 Final line search alpha, max atom move = 1 3.68226e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0212 | 1.0212 | 1.0212 | 0.0 | 82.23 Neigh | 0.063333 | 0.063333 | 0.063333 | 0.0 | 5.10 Comm | 0.043022 | 0.043022 | 0.043022 | 0.0 | 3.46 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.0015891 | 0.0015891 | 0.0015891 | 0.0 | 0.13 Other | | 0.1124 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868758 -327.29346 -327.29346 -143.51156 -221.23559 366.72092 -576.02001 -327.29346 0 868800 -327.29582 -327.29582 -6.3782125 -7.3921292 -6.4851497 -5.2573588 -327.29582 0 868900 -327.29594 -327.29594 0.46270475 6.2603221 -5.6284508 0.75624293 -327.29594 0 869000 -327.29595 -327.29595 -0.1208876 -0.021052446 -0.16465831 -0.17695205 -327.29595 0 869100 -327.29595 -327.29595 -0.068357643 -0.079846445 0.027592893 -0.15281938 -327.29595 0 869200 -327.29595 -327.29595 -0.0025320721 -0.00048044218 -0.0056645671 -0.0014512069 -327.29595 0 869254 -327.29595 -327.29595 -3.235118e-05 -2.3204867e-05 -3.2921112e-05 -4.0927562e-05 -327.29595 0 Loop time of 0.75351 on 1 procs for 496 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 = -327.293460019 -327.295945685 -327.295945685 Force two-norm initial, final = 0.919024 9.03256e-08 Force max component initial, final = 0.717644 5.09973e-08 Final line search alpha, max atom move = 1 5.09973e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5987 | 0.5987 | 0.5987 | 0.0 | 79.46 Neigh | 0.060571 | 0.060571 | 0.060571 | 0.0 | 8.04 Comm | 0.027067 | 0.027067 | 0.027067 | 0.0 | 3.59 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.12 Other | | 0.0661 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869254 -327.34407 -327.34407 -62.033547 -287.29654 409.96885 -308.77295 -327.34407 0 869300 -327.34489 -327.34489 -12.27943 -15.520398 -12.865674 -8.452217 -327.34489 0 869400 -327.34491 -327.34491 0.093690363 -0.20770593 -0.17153378 0.6603108 -327.34491 0 869500 -327.34491 -327.34491 0.42760692 0.72745749 0.009204417 0.54615884 -327.34491 0 869600 -327.34491 -327.34491 0.067030519 -0.48938404 0.1029263 0.58754929 -327.34491 0 869700 -327.34491 -327.34491 0.12366797 0.097346345 0.087217931 0.18643963 -327.34491 0 869800 -327.34491 -327.34491 -0.0047764401 -0.0048977214 -0.016705695 0.0072740964 -327.34491 0 869900 -327.34491 -327.34491 -3.6406876e-06 6.1098608e-05 3.3494604e-05 -0.00010551528 -327.34491 0 869970 -327.34491 -327.34491 -1.481643e-05 -1.7037377e-05 -1.7167251e-05 -1.0244663e-05 -327.34491 0 Loop time of 1.03378 on 1 procs for 716 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 = -327.344071825 -327.344913824 -327.344913824 Force two-norm initial, final = 0.741973 4.57366e-08 Force max component initial, final = 0.51069 2.13771e-08 Final line search alpha, max atom move = 1 2.13771e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86397 | 0.86397 | 0.86397 | 0.0 | 83.57 Neigh | 0.036894 | 0.036894 | 0.036894 | 0.0 | 3.57 Comm | 0.035388 | 0.035388 | 0.035388 | 0.0 | 3.42 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.0013931 | 0.0013931 | 0.0013931 | 0.0 | 0.13 Other | | 0.09591 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 52 Dangerous builds = 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 : 869970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869970 -327.35551 -327.35551 -17.984505 -391.2024 402.26124 -65.012354 -327.35551 0 870000 -327.3557 -327.3557 2.6525734 2.7707531 -3.1385629 8.3255299 -327.3557 0 870100 -327.35571 -327.35571 -0.12539967 -0.43535048 0.99352232 -0.93437086 -327.35571 0 870200 -327.35571 -327.35571 -0.23309128 1.2780843 -0.80047146 -1.1768867 -327.35571 0 870300 -327.35571 -327.35571 0.12544249 0.034337687 -0.12213016 0.46411995 -327.35571 0 870400 -327.35571 -327.35571 -0.020109102 -0.0047548841 -0.023163495 -0.032408928 -327.35571 0 870442 -327.35571 -327.35571 0.0078628673 0.0088455429 0.012949767 0.0017932926 -327.35571 0 Loop time of 0.665013 on 1 procs for 472 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 = -327.355506098 -327.355705475 -327.355705475 Force two-norm initial, final = 0.704303 3.02015e-05 Force max component initial, final = 0.501057 1.6125e-05 Final line search alpha, max atom move = 1 1.6125e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56838 | 0.56838 | 0.56838 | 0.0 | 85.47 Neigh | 0.011344 | 0.011344 | 0.011344 | 0.0 | 1.71 Comm | 0.021866 | 0.021866 | 0.021866 | 0.0 | 3.29 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.13 Other | | 0.06238 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 16 Dangerous builds = 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 : 870442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870442 -327.33367 -327.33367 18.610474 -488.55805 404.50257 139.8869 -327.33367 0 870500 -327.33401 -327.33401 -4.4136123 -14.013065 -3.5999493 4.3721774 -327.33401 0 870600 -327.33401 -327.33401 1.0303754 0.77141551 0.62242093 1.6972898 -327.33401 0 870700 -327.33402 -327.33402 -0.20977013 -1.7012225 1.1732462 -0.10133411 -327.33402 0 870800 -327.33402 -327.33402 0.0088777873 -0.10210433 -0.070117762 0.19885546 -327.33402 0 870900 -327.33402 -327.33402 -0.00083604109 -0.0012616178 -0.00077585915 -0.00047064634 -327.33402 0 871000 -327.33402 -327.33402 -5.455123e-07 2.7315816e-08 6.251366e-07 -2.2889893e-06 -327.33402 0 871100 -327.33402 -327.33402 -2.8993151e-07 -1.2846512e-07 -4.8577662e-07 -2.5555278e-07 -327.33402 0 871176 -327.33402 -327.33402 -8.1975185e-09 -3.4826278e-09 3.0584704e-08 -5.1694632e-08 -327.33402 0 Loop time of 1.04667 on 1 procs for 734 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 = -327.333667911 -327.334015325 -327.334015325 Force two-norm initial, final = 0.810968 7.56326e-11 Force max component initial, final = 0.608537 6.43862e-11 Final line search alpha, max atom move = 1 6.43862e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88645 | 0.88645 | 0.88645 | 0.0 | 84.69 Neigh | 0.026745 | 0.026745 | 0.026745 | 0.0 | 2.56 Comm | 0.034723 | 0.034723 | 0.034723 | 0.0 | 3.32 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0013866 | 0.0013866 | 0.0013866 | 0.0 | 0.13 Other | | 0.09718 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871176 -327.28786 -327.28786 75.957193 -492.03226 421.64349 298.26036 -327.28786 0 871200 -327.2886 -327.2886 9.0829281 3.8595152 14.901174 8.4880952 -327.2886 0 871300 -327.28866 -327.28866 0.37518961 0.095146231 0.48184909 0.5485735 -327.28866 0 871400 -327.28866 -327.28866 0.082634145 0.18964084 0.1520628 -0.093801211 -327.28866 0 871500 -327.28866 -327.28866 -0.11817608 -0.25752948 0.25094188 -0.34794063 -327.28866 0 871600 -327.28866 -327.28866 -0.010028933 -0.0093316611 -0.012787771 -0.0079673664 -327.28866 0 871700 -327.28866 -327.28866 -8.5304003e-05 8.2430764e-06 -0.00017518831 -8.8966776e-05 -327.28866 0 871733 -327.28866 -327.28866 4.3925913e-07 5.7040975e-06 -4.6647726e-06 2.7845241e-07 -327.28866 0 Loop time of 0.809562 on 1 procs for 557 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 = -327.287855728 -327.288663713 -327.288663713 Force two-norm initial, final = 0.895368 9.36301e-09 Force max component initial, final = 0.612876 7.10815e-09 Final line search alpha, max atom move = 1 7.10815e-09 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67278 | 0.67278 | 0.67278 | 0.0 | 83.10 Neigh | 0.033978 | 0.033978 | 0.033978 | 0.0 | 4.20 Comm | 0.027665 | 0.027665 | 0.027665 | 0.0 | 3.42 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.13 Other | | 0.0739 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 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 : 871733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871733 -327.22867 -327.22867 99.934588 -471.81667 386.7253 384.89513 -327.22867 0 871800 -327.22981 -327.22981 12.264823 20.074281 2.137334 14.582853 -327.22981 0 871900 -327.22983 -327.22983 1.2787631 -0.28296145 1.2740137 2.8452369 -327.22983 0 872000 -327.22983 -327.22983 0.23405494 0.2912705 -1.2579344 1.6688287 -327.22983 0 872100 -327.22983 -327.22983 0.27690937 0.34978384 0.086770456 0.39417382 -327.22983 0 872200 -327.22983 -327.22983 -0.031664912 -0.026837021 0.019147585 -0.0873053 -327.22983 0 872229 -327.22983 -327.22983 -0.0069455481 -0.013661607 -0.0019675081 -0.0052075288 -327.22983 0 Loop time of 0.743855 on 1 procs for 496 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.228670429 -327.229832445 -327.229832445 Force two-norm initial, final = 0.909557 1.85361e-05 Force max component initial, final = 0.587739 1.70256e-05 Final line search alpha, max atom move = 1 1.70256e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61259 | 0.61259 | 0.61259 | 0.0 | 82.35 Neigh | 0.038363 | 0.038363 | 0.038363 | 0.0 | 5.16 Comm | 0.025431 | 0.025431 | 0.025431 | 0.0 | 3.42 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.13 Other | | 0.06636 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872229 -327.1658 -327.1658 107.97244 -421.99493 336.96966 408.94259 -327.1658 0 872300 -327.16701 -327.16701 -12.221492 -34.675631 1.3703395 -3.3591838 -327.16701 0 872400 -327.16703 -327.16703 -0.90364122 -2.3876575 -3.6016746 3.2784084 -327.16703 0 872500 -327.16703 -327.16703 2.2176751 3.9778675 2.0434096 0.63174813 -327.16703 0 872600 -327.16703 -327.16703 0.0056556019 -0.018705086 0.029568549 0.0061033425 -327.16703 0 872694 -327.16703 -327.16703 0.00033017047 -0.00068240637 -0.0032389144 0.0049118321 -327.16703 0 Loop time of 0.723844 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 = energy tolerance Energy initial, next-to-last, final = -327.165803101 -327.167033638 -327.167033638 Force two-norm initial, final = 0.856921 7.42502e-06 Force max component initial, final = 0.525729 6.11875e-06 Final line search alpha, max atom move = 1 6.11875e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56126 | 0.56126 | 0.56126 | 0.0 | 77.54 Neigh | 0.07251 | 0.07251 | 0.07251 | 0.0 | 10.02 Comm | 0.02686 | 0.02686 | 0.02686 | 0.0 | 3.71 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.12 Other | | 0.06221 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872694 -327.10712 -327.10712 102.48111 -349.55461 276.92453 380.07339 -327.10712 0 872700 -327.10782 -327.10782 -35.267549 -46.24909 -17.738482 -41.815077 -327.10782 0 872800 -327.10814 -327.10814 -2.7569839 0.57806991 -6.5516405 -2.2973813 -327.10814 0 872900 -327.10814 -327.10814 0.56791342 0.92574637 0.72861582 0.049378066 -327.10814 0 873000 -327.10814 -327.10814 -0.20783914 0.32546464 -0.68238438 -0.26659768 -327.10814 0 873100 -327.10814 -327.10814 -0.01636521 -0.026028996 -0.042558596 0.019491962 -327.10814 0 873200 -327.10814 -327.10814 -0.0003091213 -0.00030225819 -0.00074790515 0.00012279944 -327.10814 0 873300 -327.10814 -327.10814 -5.1211574e-07 9.6544575e-06 1.9118895e-05 -3.03097e-05 -327.10814 0 873400 -327.10814 -327.10814 2.9865986e-06 2.9598901e-06 3.0236466e-06 2.9762592e-06 -327.10814 0 873491 -327.10814 -327.10814 -6.7116644e-09 2.8261783e-08 -3.4862815e-08 -1.3533962e-08 -327.10814 0 Loop time of 1.1376 on 1 procs for 797 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.107117329 -327.108141954 -327.108141954 Force two-norm initial, final = 0.74284 8.2364e-11 Force max component initial, final = 0.473554 4.34351e-11 Final line search alpha, max atom move = 1 4.34351e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96028 | 0.96028 | 0.96028 | 0.0 | 84.41 Neigh | 0.031074 | 0.031074 | 0.031074 | 0.0 | 2.73 Comm | 0.038382 | 0.038382 | 0.038382 | 0.0 | 3.37 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0015571 | 0.0015571 | 0.0015571 | 0.0 | 0.14 Other | | 0.1061 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 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 : 873491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873491 -327.05892 -327.05892 85.48602 -246.29993 192.66083 310.09716 -327.05892 0 873500 -327.05944 -327.05944 -29.08853 -9.3494759 -63.10628 -14.809833 -327.05944 0 873600 -327.05958 -327.05958 1.1797419 1.8860763 2.2206284 -0.56747911 -327.05958 0 873700 -327.05958 -327.05958 -0.84284584 -0.39629338 -0.88333164 -1.2489125 -327.05958 0 873800 -327.05958 -327.05958 0.19889969 -0.21949473 0.7055542 0.11063958 -327.05958 0 873900 -327.05958 -327.05958 -0.019160273 -0.022140178 -0.014550772 -0.02078987 -327.05958 0 874000 -327.05958 -327.05958 2.2930245e-05 0.0001912992 2.2464973e-05 -0.00014497343 -327.05958 0 874100 -327.05958 -327.05958 7.9535628e-08 7.680813e-08 3.3438028e-08 1.2836073e-07 -327.05958 0 874159 -327.05958 -327.05958 1.5795185e-08 1.9148833e-08 2.0846816e-11 2.8215874e-08 -327.05958 0 Loop time of 0.966809 on 1 procs for 668 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.058920851 -327.059581592 -327.059581592 Force two-norm initial, final = 0.559864 4.33514e-11 Force max component initial, final = 0.386407 3.51575e-11 Final line search alpha, max atom move = 1 3.51575e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80628 | 0.80628 | 0.80628 | 0.0 | 83.40 Neigh | 0.036628 | 0.036628 | 0.036628 | 0.0 | 3.79 Comm | 0.033015 | 0.033015 | 0.033015 | 0.0 | 3.41 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.001277 | 0.001277 | 0.001277 | 0.0 | 0.13 Other | | 0.08941 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 52 Dangerous builds = 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 : 874159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874159 -327.02658 -327.02658 91.955972 -116.46395 135.3177 257.01416 -327.02658 0 874200 -327.02692 -327.02692 -8.1889385 -9.1340808 -9.6830335 -5.7497012 -327.02692 0 874300 -327.02695 -327.02695 1.0465672 0.91593866 1.3389245 0.88483848 -327.02695 0 874400 -327.02695 -327.02695 -0.022689825 -0.54206039 0.14616431 0.32782661 -327.02695 0 874500 -327.02695 -327.02695 -0.12674575 -0.47158742 0.12067893 -0.029328761 -327.02695 0 874600 -327.02695 -327.02695 0.010323208 0.0028335954 0.049389306 -0.021253277 -327.02695 0 874700 -327.02695 -327.02695 4.245533e-05 -0.00038274346 0.00054012332 -3.0013871e-05 -327.02695 0 874788 -327.02695 -327.02695 0.00015479421 8.0737639e-05 -3.1909767e-05 0.00041555475 -327.02695 0 Loop time of 0.908482 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.026577226 -327.026945466 -327.026945466 Force two-norm initial, final = 0.397825 5.31318e-07 Force max component initial, final = 0.32029 5.17853e-07 Final line search alpha, max atom move = 1 5.17853e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75835 | 0.75835 | 0.75835 | 0.0 | 83.47 Neigh | 0.033767 | 0.033767 | 0.033767 | 0.0 | 3.72 Comm | 0.030942 | 0.030942 | 0.030942 | 0.0 | 3.41 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 0.13 Other | | 0.08404 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 48 Dangerous builds = 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 : 874788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874788 -327.0116 -327.0116 45.360985 -56.897473 59.62274 133.35769 -327.0116 0 874800 -327.01168 -327.01168 -26.353202 12.284253 -55.235888 -36.10797 -327.01168 0 874900 -327.01171 -327.01171 2.0210586 1.3757689 -5.5288249 10.216232 -327.01171 0 875000 -327.01171 -327.01171 1.0218417 1.6114195 1.4524536 0.0016520248 -327.01171 0 875100 -327.01171 -327.01171 0.16294785 1.0388296 -0.12677464 -0.42321138 -327.01171 0 875200 -327.01171 -327.01171 0.18691853 0.2085589 -0.46571388 0.81791057 -327.01171 0 875300 -327.01171 -327.01171 0.10905787 0.034527924 0.045038475 0.24760722 -327.01171 0 875400 -327.01171 -327.01171 0.11907863 0.021574062 0.048639599 0.28702223 -327.01171 0 875500 -327.01171 -327.01171 -0.0085876504 -0.018492678 -0.011357048 0.0040867742 -327.01171 0 875600 -327.01171 -327.01171 0.043243293 0.067187135 0.062181146 0.00036159834 -327.01171 0 875700 -327.01171 -327.01171 -0.0045911047 0.0071616596 0.0046656143 -0.025600588 -327.01171 0 875715 -327.01171 -327.01171 0.012932362 0.01917398 0.018247941 0.0013751649 -327.01171 0 Loop time of 1.31323 on 1 procs for 927 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.011599074 -327.011713004 -327.011713004 Force two-norm initial, final = 0.19926 3.32035e-05 Force max component initial, final = 0.166206 2.38988e-05 Final line search alpha, max atom move = 1 2.38988e-05 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1184 | 1.1184 | 1.1184 | 0.0 | 85.16 Neigh | 0.026166 | 0.026166 | 0.026166 | 0.0 | 1.99 Comm | 0.043454 | 0.043454 | 0.043454 | 0.0 | 3.31 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.02 Modify | 0.0017424 | 0.0017424 | 0.0017424 | 0.0 | 0.13 Other | | 0.1232 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 36 Dangerous builds = 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 : 875715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875715 -327.01667 -327.01667 43.833688 96.317656 14.911704 20.271704 -327.01667 0 875800 -327.01667 -327.01667 -0.079475106 -0.24835573 0.16325353 -0.15332312 -327.01667 0 875900 -327.01667 -327.01667 0.11004833 0.1522567 0.10975499 0.068133297 -327.01667 0 876000 -327.01667 -327.01667 0.014502776 0.024506733 0.011788917 0.0072126773 -327.01667 0 876100 -327.01667 -327.01667 -0.00040747231 -0.010992901 -0.0073270934 0.017097577 -327.01667 0 876152 -327.01667 -327.01667 -4.8266658e-06 7.4604861e-05 0.00010165586 -0.00019074072 -327.01667 0 Loop time of 0.606475 on 1 procs for 437 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 = -327.016665151 -327.016672586 -327.016672586 Force two-norm initial, final = 0.124583 3.79238e-07 Force max component initial, final = 0.120048 2.37744e-07 Final line search alpha, max atom move = 1 2.37744e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52514 | 0.52514 | 0.52514 | 0.0 | 86.59 Neigh | 0.0027971 | 0.0027971 | 0.0027971 | 0.0 | 0.46 Comm | 0.019603 | 0.019603 | 0.019603 | 0.0 | 3.23 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.14 Other | | 0.05799 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 876152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876152 -327.0395 -327.0395 -3.5701807 168.2249 -75.24139 -103.69405 -327.0395 0 876200 -327.03964 -327.03964 -11.171623 -6.7264681 -10.559087 -16.229315 -327.03964 0 876300 -327.03965 -327.03965 1.2491381 0.58533383 -0.48786567 3.6499461 -327.03965 0 876400 -327.03965 -327.03965 0.49755701 1.6848425 -0.52976834 0.33759687 -327.03965 0 876500 -327.03965 -327.03965 -0.6307075 -0.64114241 -0.63867425 -0.61230584 -327.03965 0 876600 -327.03965 -327.03965 -0.0029713355 -0.0035400994 0.00081298748 -0.0061868946 -327.03965 0 876700 -327.03965 -327.03965 -0.010733591 -0.0016834805 -0.014304709 -0.016212585 -327.03965 0 Loop time of 0.776035 on 1 procs for 548 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 = -327.039500116 -327.039649465 -327.039649465 Force two-norm initial, final = 0.269095 2.82797e-05 Force max component initial, final = 0.20968 2.02087e-05 Final line search alpha, max atom move = 1 2.02087e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6582 | 0.6582 | 0.6582 | 0.0 | 84.82 Neigh | 0.017037 | 0.017037 | 0.017037 | 0.0 | 2.20 Comm | 0.026083 | 0.026083 | 0.026083 | 0.0 | 3.36 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.14 Other | | 0.07349 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876700 -327.07808 -327.07808 -63.8649 192.82173 -130.55963 -253.8568 -327.07808 0 876800 -327.07855 -327.07855 -3.1353274 -0.082328133 3.1703985 -12.494052 -327.07855 0 876900 -327.07855 -327.07855 -0.013887074 -0.14999665 0.22921603 -0.1208806 -327.07855 0 877000 -327.07855 -327.07855 0.12120561 0.16858649 0.15063509 0.044395261 -327.07855 0 877012 -327.07855 -327.07855 0.0011818552 0.018542854 0.018587215 -0.033584503 -327.07855 0 Loop time of 0.469484 on 1 procs for 312 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.078081789 -327.078553857 -327.078553857 Force two-norm initial, final = 0.439484 6.36991e-05 Force max component initial, final = 0.316411 4.18624e-05 Final line search alpha, max atom move = 1 4.18624e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37922 | 0.37922 | 0.37922 | 0.0 | 80.77 Neigh | 0.031071 | 0.031071 | 0.031071 | 0.0 | 6.62 Comm | 0.016602 | 0.016602 | 0.016602 | 0.0 | 3.54 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.13 Other | | 0.04189 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 877012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877012 -327.12882 -327.12882 -83.430857 309.66589 -230.12305 -329.83541 -327.12882 0 877100 -327.12964 -327.12964 2.7848135 8.9858849 -2.2253503 1.5939059 -327.12964 0 877200 -327.12964 -327.12964 1.6772553 3.6952095 0.63625425 0.7003023 -327.12964 0 877300 -327.12964 -327.12964 -1.4434118 -1.7241863 -0.3869546 -2.2190946 -327.12964 0 877400 -327.12964 -327.12964 -0.075266277 -0.29272187 -0.013124697 0.080047735 -327.12964 0 877500 -327.12964 -327.12964 0.085954896 0.02944178 0.14232558 0.08609733 -327.12964 0 877600 -327.12964 -327.12964 0.00033753908 0.00043984175 0.00063074404 -5.7968547e-05 -327.12964 0 877700 -327.12964 -327.12964 -0.00011733104 0.00010946902 0.00050002784 -0.00096148997 -327.12964 0 877766 -327.12964 -327.12964 -1.3741074e-05 -8.1543257e-06 -2.6235085e-05 -6.8338097e-06 -327.12964 0 Loop time of 1.08657 on 1 procs for 754 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.128815722 -327.129644345 -327.129644345 Force two-norm initial, final = 0.644314 3.72982e-08 Force max component initial, final = 0.411084 3.26991e-08 Final line search alpha, max atom move = 1 3.26991e-08 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90119 | 0.90119 | 0.90119 | 0.0 | 82.94 Neigh | 0.045613 | 0.045613 | 0.045613 | 0.0 | 4.20 Comm | 0.037476 | 0.037476 | 0.037476 | 0.0 | 3.45 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0014422 | 0.0014422 | 0.0014422 | 0.0 | 0.13 Other | | 0.1007 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 65 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877766 -327.18615 -327.18615 -127.01198 366.49999 -327.28966 -420.24628 -327.18615 0 877800 -327.18725 -327.18725 7.0517548 65.788746 -13.664573 -30.968908 -327.18725 0 877900 -327.18739 -327.18739 -11.249488 -25.195526 21.704254 -30.257191 -327.18739 0 878000 -327.18739 -327.18739 -0.45694271 0.29402823 -1.8066944 0.14183803 -327.18739 0 878100 -327.18739 -327.18739 -0.054555163 -0.11545667 -0.16881172 0.1206029 -327.18739 0 878200 -327.18739 -327.18739 -7.6074916e-05 0.00011779205 0.00027179338 -0.00061781018 -327.18739 0 878293 -327.18739 -327.18739 6.6591932e-06 -3.8210049e-05 3.9268746e-05 1.8918883e-05 -327.18739 0 Loop time of 0.784517 on 1 procs for 527 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 = -327.186151278 -327.187393732 -327.187393732 Force two-norm initial, final = 0.81835 7.61571e-08 Force max component initial, final = 0.523719 4.89406e-08 Final line search alpha, max atom move = 1 4.89406e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63141 | 0.63141 | 0.63141 | 0.0 | 80.48 Neigh | 0.05349 | 0.05349 | 0.05349 | 0.0 | 6.82 Comm | 0.028128 | 0.028128 | 0.028128 | 0.0 | 3.59 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.13 Other | | 0.07035 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878293 -327.2435 -327.2435 -125.47805 423.50846 -381.40212 -418.54049 -327.2435 0 878300 -327.24438 -327.24438 21.011234 25.266226 30.712214 7.0552625 -327.24438 0 878400 -327.24479 -327.24479 -3.2217367 -2.1208932 -7.2475657 -0.29675108 -327.24479 0 878500 -327.24479 -327.24479 -0.20673003 -0.10587709 -0.87331031 0.35899729 -327.24479 0 878600 -327.24479 -327.24479 0.41795683 0.66765541 -0.72227228 1.3084874 -327.24479 0 878700 -327.24479 -327.24479 0.0057184578 -0.030367297 0.031199208 0.016323462 -327.24479 0 878800 -327.24479 -327.24479 0.0081390228 -0.019656907 0.014183764 0.029890211 -327.24479 0 878851 -327.24479 -327.24479 -0.00024272313 0.0002466863 -0.0014338041 0.00045894843 -327.24479 0 Loop time of 0.819951 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.243503007 -327.244792481 -327.244792481 Force two-norm initial, final = 0.892638 2.0522e-06 Force max component initial, final = 0.527715 1.78681e-06 Final line search alpha, max atom move = 1 1.78681e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6679 | 0.6679 | 0.6679 | 0.0 | 81.46 Neigh | 0.047626 | 0.047626 | 0.047626 | 0.0 | 5.81 Comm | 0.028799 | 0.028799 | 0.028799 | 0.0 | 3.51 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.13 Other | | 0.07439 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878851 -327.29156 -327.29156 -108.94995 419.16835 -386.71455 -359.30364 -327.29156 0 878900 -327.29251 -327.29251 -4.4884239 -8.3820661 -2.3091694 -2.7740362 -327.29251 0 879000 -327.29255 -327.29255 -0.92690322 -3.3257488 0.44970573 0.095333417 -327.29255 0 879100 -327.29255 -327.29255 -0.28772852 0.013810779 -0.61661039 -0.26038595 -327.29255 0 879146 -327.29255 -327.29255 0.0034637421 0.0086395712 0.0012741033 0.00047755167 -327.29255 0 Loop time of 0.458995 on 1 procs for 295 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.291558612 -327.292548155 -327.292548155 Force two-norm initial, final = 0.848669 2.92021e-05 Force max component initial, final = 0.52224 1.07593e-05 Final line search alpha, max atom move = 1 1.07593e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35477 | 0.35477 | 0.35477 | 0.0 | 77.29 Neigh | 0.046448 | 0.046448 | 0.046448 | 0.0 | 10.12 Comm | 0.017326 | 0.017326 | 0.017326 | 0.0 | 3.77 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.12 Other | | 0.03979 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 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 : 879146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879146 -327.32141 -327.32141 -45.584792 432.20354 -373.8014 -195.15652 -327.32141 0 879200 -327.3219 -327.3219 -0.88572586 20.568984 -27.218795 3.9926335 -327.3219 0 879300 -327.32192 -327.32192 -1.5208439 -1.3282132 -2.014711 -1.2196075 -327.32192 0 879400 -327.32192 -327.32192 0.37415623 0.28082758 0.18403055 0.65761057 -327.32192 0 879500 -327.32192 -327.32192 -0.01285142 -0.0051680665 -0.018431445 -0.014954748 -327.32192 0 879600 -327.32192 -327.32192 -0.015983886 -0.0050656985 -0.025543489 -0.01734247 -327.32192 0 879700 -327.32192 -327.32192 -2.5326667e-05 -0.00017523568 -6.8525338e-06 0.00010610821 -327.32192 0 879774 -327.32192 -327.32192 -2.9636396e-05 -0.00030269148 0.00010078637 0.00011299592 -327.32192 0 Loop time of 0.907503 on 1 procs for 628 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.321414453 -327.321917893 -327.321917893 Force two-norm initial, final = 0.75628 4.26848e-07 Force max component initial, final = 0.538421 3.76939e-07 Final line search alpha, max atom move = 1 3.76939e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75173 | 0.75173 | 0.75173 | 0.0 | 82.84 Neigh | 0.039346 | 0.039346 | 0.039346 | 0.0 | 4.34 Comm | 0.031392 | 0.031392 | 0.031392 | 0.0 | 3.46 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.14 Other | | 0.08361 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 879774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879774 -327.32433 -327.32433 64.260952 517.14632 -364.92644 40.56298 -327.32433 0 879800 -327.32453 -327.32453 -0.67204434 -1.2320188 -0.94528301 0.1611688 -327.32453 0 879900 -327.32453 -327.32453 -0.25648022 -0.98056401 0.97897374 -0.76785039 -327.32453 0 880000 -327.32453 -327.32453 0.031425564 -0.10864568 0.024553063 0.17836931 -327.32453 0 880100 -327.32453 -327.32453 -0.015017549 -0.0036738606 -0.028553837 -0.012824949 -327.32453 0 880200 -327.32453 -327.32453 -0.00026225663 -5.8849936e-05 -0.00058944879 -0.00013847117 -327.32453 0 880264 -327.32453 -327.32453 -9.0716096e-06 -2.0968007e-06 -1.9998904e-06 -2.3118138e-05 -327.32453 0 Loop time of 0.677152 on 1 procs for 490 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.324327999 -327.324528099 -327.324528099 Force two-norm initial, final = 0.790304 2.97558e-08 Force max component initial, final = 0.644209 2.87999e-08 Final line search alpha, max atom move = 1 2.87999e-08 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58612 | 0.58612 | 0.58612 | 0.0 | 86.56 Neigh | 0.0028131 | 0.0028131 | 0.0028131 | 0.0 | 0.42 Comm | 0.022092 | 0.022092 | 0.022092 | 0.0 | 3.26 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.14 Other | | 0.06506 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 880264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880264 -327.29231 -327.29231 17.330113 316.82462 -467.06613 202.23185 -327.29231 0 880300 -327.29277 -327.29277 -4.4536262 3.9608303 10.882494 -28.204203 -327.29277 0 880400 -327.29278 -327.29278 0.52081923 0.3302588 -1.0717292 2.3039281 -327.29278 0 880500 -327.29278 -327.29278 0.53757184 1.2235261 0.014719436 0.37446993 -327.29278 0 880600 -327.29278 -327.29278 0.11743333 0.61539269 -0.10510829 -0.15798442 -327.29278 0 880700 -327.29279 -327.29279 0.057873564 0.27932024 0.0048036676 -0.11050321 -327.29279 0 880800 -327.29279 -327.29279 0.055704976 0.14578046 -0.1431987 0.16453317 -327.29279 0 880900 -327.29279 -327.29279 0.010308887 -0.0016890502 0.0015224197 0.03109329 -327.29279 0 880960 -327.29279 -327.29279 0.027096535 0.060006027 0.017675035 0.0036085437 -327.29279 0 Loop time of 0.975599 on 1 procs for 696 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.292309205 -327.292785533 -327.292785533 Force two-norm initial, final = 0.751306 8.10747e-05 Force max component initial, final = 0.581861 7.47374e-05 Final line search alpha, max atom move = 1 7.47374e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8312 | 0.8312 | 0.8312 | 0.0 | 85.20 Neigh | 0.01821 | 0.01821 | 0.01821 | 0.0 | 1.87 Comm | 0.032476 | 0.032476 | 0.032476 | 0.0 | 3.33 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0013134 | 0.0013134 | 0.0013134 | 0.0 | 0.13 Other | | 0.09221 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 880960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880960 -327.22068 -327.22068 114.95048 259.78577 -397.03868 482.10435 -327.22068 0 881000 -327.22236 -327.22236 9.4452778 5.060239 22.720359 0.55523504 -327.22236 0 881100 -327.22244 -327.22244 -3.8227618 1.0266467 -4.9307947 -7.5641373 -327.22244 0 881200 -327.22245 -327.22245 -0.68528392 0.75108258 -0.99648402 -1.8104503 -327.22245 0 881300 -327.22245 -327.22245 -0.10164982 0.14065968 -0.85222654 0.40661741 -327.22245 0 881400 -327.22245 -327.22245 0.15960672 0.26593284 -0.088545598 0.30143293 -327.22245 0 881500 -327.22245 -327.22245 0.0011518597 0.00097994215 -0.0027125721 0.005188209 -327.22245 0 881561 -327.22245 -327.22245 -0.00092368772 -0.003425594 -0.00077720352 0.0014317343 -327.22245 0 Loop time of 0.86487 on 1 procs for 601 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 = -327.220676268 -327.222445422 -327.222445422 Force two-norm initial, final = 0.862418 5.1428e-06 Force max component initial, final = 0.600605 4.26742e-06 Final line search alpha, max atom move = 1 4.26742e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71931 | 0.71931 | 0.71931 | 0.0 | 83.17 Neigh | 0.033984 | 0.033984 | 0.033984 | 0.0 | 3.93 Comm | 0.02994 | 0.02994 | 0.02994 | 0.0 | 3.46 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.13 Other | | 0.08031 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881561 -327.10897 -327.10897 216.82606 162.37912 -317.13383 805.2329 -327.10897 0 881600 -327.11293 -327.11293 -124.98618 -79.513104 -121.98623 -173.45922 -327.11293 0 881700 -327.11323 -327.11323 0.9786334 0.99184822 1.2613205 0.68273151 -327.11323 0 881800 -327.11323 -327.11323 -0.12364516 0.39778406 -0.23714788 -0.53157167 -327.11323 0 881900 -327.11323 -327.11323 -0.086114646 0.18611836 -0.11389359 -0.3305687 -327.11323 0 881993 -327.11323 -327.11323 -0.0048533535 -0.0041627785 -0.0057031542 -0.0046941278 -327.11323 0 Loop time of 0.667556 on 1 procs for 432 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 = -327.108973197 -327.113228779 -327.113228779 Force two-norm initial, final = 1.13404 1.05825e-05 Force max component initial, final = 1.00327 7.10875e-06 Final line search alpha, max atom move = 1 7.10875e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53671 | 0.53671 | 0.53671 | 0.0 | 80.40 Neigh | 0.048594 | 0.048594 | 0.048594 | 0.0 | 7.28 Comm | 0.023525 | 0.023525 | 0.023525 | 0.0 | 3.52 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.12 Other | | 0.05777 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881993 -326.96545 -326.96545 291.00555 84.030858 -263.13589 1052.1217 -326.96545 0 882000 -326.97004 -326.97004 -60.416335 -8.4844215 -186.90982 14.145238 -326.97004 0 882100 -326.97233 -326.97233 -9.9264845 -9.4819053 -9.970247 -10.327301 -326.97233 0 882200 -326.97239 -326.97239 0.054628339 1.7529661 -2.677347 1.0882659 -326.97239 0 882300 -326.97239 -326.97239 -0.070147692 -0.2665286 -0.047621216 0.10370674 -326.97239 0 882400 -326.97239 -326.97239 -0.010300942 -0.0083640667 -0.0082304073 -0.014308353 -326.97239 0 882500 -326.97239 -326.97239 0.00061755566 0.00061348584 0.00045809347 0.00078108767 -326.97239 0 882600 -326.97239 -326.97239 1.7202315e-06 -1.2156292e-05 1.8648832e-05 -1.3318455e-06 -326.97239 0 882694 -326.97239 -326.97239 -4.840609e-08 -1.0028915e-06 1.4757318e-06 -6.1805856e-07 -326.97239 0 Loop time of 1.01907 on 1 procs for 701 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.965445055 -326.972392218 -326.972392218 Force two-norm initial, final = 1.40611 2.36198e-09 Force max component initial, final = 1.31117 1.83987e-09 Final line search alpha, max atom move = 1 1.83987e-09 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8356 | 0.8356 | 0.8356 | 0.0 | 82.00 Neigh | 0.053059 | 0.053059 | 0.053059 | 0.0 | 5.21 Comm | 0.035766 | 0.035766 | 0.035766 | 0.0 | 3.51 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0013406 | 0.0013406 | 0.0013406 | 0.0 | 0.13 Other | | 0.09309 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4327 ave 4327 max 4327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882694 -326.80162 -326.80162 313.28464 -8.9436585 -244.02334 1192.8209 -326.80162 0 882700 -326.80768 -326.80768 68.410402 49.879203 57.865107 97.486895 -326.80768 0 882800 -326.81049 -326.81049 7.3811664 7.4386964 36.366526 -21.661723 -326.81049 0 882900 -326.81061 -326.81061 0.97819989 1.309034 1.48143 0.1441356 -326.81061 0 883000 -326.81061 -326.81061 -0.68516384 -3.2040279 -0.65490362 1.80344 -326.81061 0 883100 -326.81061 -326.81061 0.087239053 -0.082564656 0.34475168 -0.000469863 -326.81061 0 883200 -326.81061 -326.81061 0.04242005 0.08979414 0.001682842 0.035783168 -326.81061 0 883300 -326.81061 -326.81061 0.08604889 0.22787292 -0.014632383 0.044906133 -326.81061 0 883392 -326.81061 -326.81061 0.032622877 0.067036335 0.0087768986 0.022055396 -326.81061 0 Loop time of 1.03863 on 1 procs for 698 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.801620738 -326.810607707 -326.810607707 Force two-norm initial, final = 1.57823 9.69986e-05 Force max component initial, final = 1.48695 8.36017e-05 Final line search alpha, max atom move = 1 8.36017e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83058 | 0.83058 | 0.83058 | 0.0 | 79.97 Neigh | 0.076321 | 0.076321 | 0.076321 | 0.0 | 7.35 Comm | 0.037455 | 0.037455 | 0.037455 | 0.0 | 3.61 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0013275 | 0.0013275 | 0.0013275 | 0.0 | 0.13 Other | | 0.09274 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883392 -326.62727 -326.62727 303.08708 -188.81786 -196.28123 1294.3603 -326.62727 0 883400 -326.63527 -326.63527 -42.534793 -7.9777831 -54.158295 -65.468302 -326.63527 0 883500 -326.63741 -326.63741 -11.821547 -1.0113911 -16.192078 -18.261173 -326.63741 0 883600 -326.63742 -326.63742 1.2064555 1.4087842 2.3075472 -0.096964818 -326.63742 0 883700 -326.63742 -326.63742 0.23270374 -0.45588997 0.63105633 0.52294487 -326.63742 0 883800 -326.63743 -326.63743 0.9119312 2.8040105 -0.57679464 0.50857776 -326.63743 0 883884 -326.63743 -326.63743 -0.00070656115 -0.0039202838 -0.0070786968 0.0088792971 -326.63743 0 Loop time of 0.732661 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.627271086 -326.63742523 -326.63742523 Force two-norm initial, final = 1.71313 3.45936e-05 Force max component initial, final = 1.6141 1.10704e-05 Final line search alpha, max atom move = 1 1.10704e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58802 | 0.58802 | 0.58802 | 0.0 | 80.26 Neigh | 0.050277 | 0.050277 | 0.050277 | 0.0 | 6.86 Comm | 0.026277 | 0.026277 | 0.026277 | 0.0 | 3.59 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.13 Other | | 0.06698 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 71 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883884 -326.45078 -326.45078 295.82665 -286.24835 -158.50571 1332.234 -326.45078 0 883900 -326.45964 -326.45964 45.048446 -41.79917 116.93119 60.013317 -326.45964 0 884000 -326.46118 -326.46118 -1.8912834 -2.2675688 -1.4196349 -1.9866466 -326.46118 0 884100 -326.46119 -326.46119 0.46200569 -0.98732964 2.2209326 0.15241411 -326.46119 0 884200 -326.46119 -326.46119 -0.075932778 0.88236063 -0.51571857 -0.59444039 -326.46119 0 884300 -326.46119 -326.46119 -0.0016117084 -0.0025736496 -0.0086687227 0.0064072472 -326.46119 0 884400 -326.46119 -326.46119 -0.00017023717 -0.00036453105 0.00015610984 -0.00030229029 -326.46119 0 884489 -326.46119 -326.46119 1.5965429e-06 2.2695435e-06 1.0540294e-06 1.4660558e-06 -326.46119 0 Loop time of 0.881485 on 1 procs for 605 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.450784841 -326.461189735 -326.461189735 Force two-norm initial, final = 1.77455 4.03629e-09 Force max component initial, final = 1.6619 2.83277e-09 Final line search alpha, max atom move = 1 2.83277e-09 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72313 | 0.72313 | 0.72313 | 0.0 | 82.03 Neigh | 0.045673 | 0.045673 | 0.045673 | 0.0 | 5.18 Comm | 0.030744 | 0.030744 | 0.030744 | 0.0 | 3.49 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0011654 | 0.0011654 | 0.0011654 | 0.0 | 0.13 Other | | 0.0806 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 65 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884489 -326.28182 -326.28182 253.12608 -360.31376 -138.14982 1257.8418 -326.28182 0 884500 -326.28946 -326.28946 80.350399 -20.633322 246.95324 14.731281 -326.28946 0 884600 -326.29117 -326.29117 -15.653854 -14.391003 5.5248542 -38.095413 -326.29117 0 884700 -326.2912 -326.2912 -1.22193 -1.9682422 -1.8798784 0.18233073 -326.2912 0 884800 -326.2912 -326.2912 0.12129728 -1.2639402 -0.82110838 2.4489404 -326.2912 0 884900 -326.2912 -326.2912 0.12148541 0.1466558 0.12239782 0.095402604 -326.2912 0 885000 -326.2912 -326.2912 0.45323797 0.4040466 0.48367257 0.47199474 -326.2912 0 885100 -326.2912 -326.2912 0.023171283 0.029777512 0.046689525 -0.0069531897 -326.2912 0 885200 -326.2912 -326.2912 -0.0024735874 -0.0044696318 -0.0035755384 0.0006244082 -326.2912 0 885300 -326.2912 -326.2912 -0.00035630153 -0.00049402336 -0.00038275253 -0.00019212871 -326.2912 0 885302 -326.2912 -326.2912 -0.00042242236 0.0062904453 -0.0064708372 -0.0010868751 -326.2912 0 Loop time of 1.19589 on 1 procs for 813 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.281817723 -326.291198768 -326.291198768 Force two-norm initial, final = 1.70267 1.13857e-05 Force max component initial, final = 1.56964 8.07706e-06 Final line search alpha, max atom move = 1 8.07706e-06 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97047 | 0.97047 | 0.97047 | 0.0 | 81.15 Neigh | 0.073593 | 0.073593 | 0.073593 | 0.0 | 6.15 Comm | 0.042191 | 0.042191 | 0.042191 | 0.0 | 3.53 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.001545 | 0.001545 | 0.001545 | 0.0 | 0.13 Other | | 0.1079 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885302 -326.31156 -326.31156 -34.960712 -3.5899999 50.071929 -151.36406 -326.31156 0 885400 -326.3117 -326.3117 1.4431756 5.4041714 0.99068973 -2.0653344 -326.3117 0 885500 -326.3117 -326.3117 -0.28661575 -0.32105984 0.23568431 -0.77447172 -326.3117 0 885600 -326.3117 -326.3117 -0.11817845 -0.034807833 -0.10301728 -0.21671023 -326.3117 0 885700 -326.3117 -326.3117 -0.0033941938 -0.004699687 -0.0038454665 -0.0016374279 -326.3117 0 885738 -326.3117 -326.3117 -5.0380367e-05 -0.0011051892 0.0014087796 -0.00045473149 -326.3117 0 Loop time of 0.633238 on 1 procs for 436 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.311560988 -326.311699544 -326.311699544 Force two-norm initial, final = 0.205825 2.3187e-06 Force max component initial, final = 0.188945 1.75844e-06 Final line search alpha, max atom move = 1 1.75844e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52124 | 0.52124 | 0.52124 | 0.0 | 82.31 Neigh | 0.031052 | 0.031052 | 0.031052 | 0.0 | 4.90 Comm | 0.021977 | 0.021977 | 0.021977 | 0.0 | 3.47 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.13 Other | | 0.05801 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 44 Dangerous builds = 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 : 885738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885738 -326.14817 -326.14817 228.56539 -374.18341 -104.09692 1163.9765 -326.14817 0 885800 -326.15599 -326.15599 13.615236 21.881092 14.182194 4.7824216 -326.15599 0 885900 -326.15609 -326.15609 -0.9055093 -1.7088539 -3.8382887 2.8306147 -326.15609 0 886000 -326.15609 -326.15609 -1.6863727 -3.8656426 3.2983848 -4.4918603 -326.15609 0 886100 -326.15609 -326.15609 -0.85584927 -0.9276523 -0.38814594 -1.2517496 -326.15609 0 886200 -326.15609 -326.15609 -0.010422731 0.016143058 -0.018437359 -0.028973893 -326.15609 0 886300 -326.15609 -326.15609 -0.0027203416 -0.022359338 0.0031170618 0.011081251 -326.15609 0 886400 -326.15609 -326.15609 -0.0041044088 0.00096339905 -0.0051307058 -0.0081459198 -326.15609 0 886500 -326.15609 -326.15609 -1.2592462e-05 -1.2516123e-05 -1.2825562e-05 -1.2435702e-05 -326.15609 0 886600 -326.15609 -326.15609 3.6965395e-08 5.9269813e-08 2.421937e-08 2.7407001e-08 -326.15609 0 886642 -326.15609 -326.15609 -4.6046594e-09 -9.9291835e-09 -1.7574304e-09 -2.1273644e-09 -326.15609 0 Loop time of 1.32114 on 1 procs for 904 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 = -326.148174752 -326.156091526 -326.156091526 Force two-norm initial, final = 1.58686 1.40555e-11 Force max component initial, final = 1.45291 1.24004e-11 Final line search alpha, max atom move = 1 1.24004e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0874 | 1.0874 | 1.0874 | 0.0 | 82.31 Neigh | 0.060652 | 0.060652 | 0.060652 | 0.0 | 4.59 Comm | 0.045559 | 0.045559 | 0.045559 | 0.0 | 3.45 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.02 Modify | 0.0017533 | 0.0017533 | 0.0017533 | 0.0 | 0.13 Other | | 0.1255 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886642 -326.01073 -326.01073 233.74002 -331.62684 -68.842118 1101.689 -326.01073 0 886700 -326.01728 -326.01728 6.3844613 9.3838737 24.381634 -14.612124 -326.01728 0 886800 -326.01742 -326.01742 -14.396891 -14.043202 -13.556487 -15.590983 -326.01742 0 886900 -326.01742 -326.01742 -0.052633252 0.15831401 -0.096554543 -0.21965922 -326.01742 0 887000 -326.01742 -326.01742 0.0099356042 0.081714106 -0.029753151 -0.022154142 -326.01742 0 887100 -326.01742 -326.01742 -0.00037069424 0.00055404205 -0.0022819061 0.00061578135 -326.01742 0 887200 -326.01742 -326.01742 -0.00031319268 -0.00012043449 -0.00011040558 -0.00070873797 -326.01742 0 887300 -326.01742 -326.01742 5.7330884e-06 2.766198e-06 1.3633024e-05 8.0004378e-07 -326.01742 0 887400 -326.01742 -326.01742 8.5327622e-06 1.0059329e-05 7.3518763e-06 8.1870807e-06 -326.01742 0 887500 -326.01742 -326.01742 9.2124184e-09 8.363097e-09 1.1663285e-08 7.6108738e-09 -326.01742 0 887505 -326.01742 -326.01742 -8.1885117e-09 -1.0440258e-08 -9.6195719e-09 -4.5057046e-09 -326.01742 0 Loop time of 1.2608 on 1 procs for 863 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 = -326.010726103 -326.017418371 -326.017418371 Force two-norm initial, final = 1.48755 2.32549e-11 Force max component initial, final = 1.37557 1.30421e-11 Final line search alpha, max atom move = 1 1.30421e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0337 | 1.0337 | 1.0337 | 0.0 | 81.99 Neigh | 0.066521 | 0.066521 | 0.066521 | 0.0 | 5.28 Comm | 0.044176 | 0.044176 | 0.044176 | 0.0 | 3.50 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.02 Modify | 0.0016744 | 0.0016744 | 0.0016744 | 0.0 | 0.13 Other | | 0.1144 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887505 -325.89278 -325.89278 217.33036 -270.27337 -42.037569 964.30203 -325.89278 0 887600 -325.8978 -325.8978 -7.3883964 -10.184279 -4.6200081 -7.3609025 -325.8978 0 887700 -325.89784 -325.89784 -0.8290112 0.11600034 -1.8214207 -0.7816132 -325.89784 0 887800 -325.89784 -325.89784 -1.4551132 -1.8886086 0.24690401 -2.7236349 -325.89784 0 887900 -325.89784 -325.89784 0.025161502 0.041824913 -0.01921449 0.052874083 -325.89784 0 888000 -325.89784 -325.89784 -0.00072579523 8.6646668e-05 -0.012120756 0.009856724 -325.89784 0 888100 -325.89784 -325.89784 -5.5445025e-05 -7.4307414e-05 -9.0213685e-07 -9.1125523e-05 -325.89784 0 888200 -325.89784 -325.89784 1.8592988e-08 -1.890141e-07 7.4462973e-07 -4.9983667e-07 -325.89784 0 888288 -325.89784 -325.89784 8.166906e-09 1.4553149e-08 1.8349981e-08 -8.4024122e-09 -325.89784 0 Loop time of 1.15513 on 1 procs for 783 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.892776783 -325.897838433 -325.897838433 Force two-norm initial, final = 1.29373 3.83777e-11 Force max component initial, final = 1.2044 2.29241e-11 Final line search alpha, max atom move = 1 2.29241e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94347 | 0.94347 | 0.94347 | 0.0 | 81.68 Neigh | 0.063994 | 0.063994 | 0.063994 | 0.0 | 5.54 Comm | 0.040584 | 0.040584 | 0.040584 | 0.0 | 3.51 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.03 Modify | 0.0015006 | 0.0015006 | 0.0015006 | 0.0 | 0.13 Other | | 0.1053 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888288 -325.79644 -325.79644 144.54596 -258.74623 -50.174889 742.55898 -325.79644 0 888300 -325.79906 -325.79906 63.095197 25.713618 76.512656 87.059316 -325.79906 0 888400 -325.79965 -325.79965 -1.9223931 -0.39392337 -3.9838534 -1.3894026 -325.79965 0 888500 -325.79965 -325.79965 -0.62848697 -0.72017628 -0.74133714 -0.42394748 -325.79965 0 888600 -325.79965 -325.79965 -0.10118155 -0.48533642 -0.51174453 0.69353629 -325.79965 0 888700 -325.79965 -325.79965 0.5349797 0.68169825 0.74690549 0.17633537 -325.79965 0 888800 -325.79965 -325.79965 -0.17738321 0.16771293 -0.36782114 -0.33204144 -325.79965 0 888900 -325.79965 -325.79965 0.0017108152 0.004942484 0.00086295935 -0.00067299776 -325.79965 0 889000 -325.79965 -325.79965 0.00033205973 0.00028251513 0.00028107946 0.00043258461 -325.79965 0 889100 -325.79965 -325.79965 1.4038772e-08 1.7786791e-08 1.1906501e-08 1.2423024e-08 -325.79965 0 889140 -325.79965 -325.79965 -2.4801856e-08 -2.8265342e-08 -2.2483636e-08 -2.3656589e-08 -325.79965 0 Loop time of 1.22268 on 1 procs for 852 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 = -325.796438937 -325.799651995 -325.799651995 Force two-norm initial, final = 1.01897 6.12919e-11 Force max component initial, final = 0.927713 3.53249e-11 Final line search alpha, max atom move = 1 3.53249e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0236 | 1.0236 | 1.0236 | 0.0 | 83.72 Neigh | 0.042667 | 0.042667 | 0.042667 | 0.0 | 3.49 Comm | 0.041523 | 0.041523 | 0.041523 | 0.0 | 3.40 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.02 Modify | 0.0016327 | 0.0016327 | 0.0016327 | 0.0 | 0.13 Other | | 0.113 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889140 -325.7225 -325.7225 102.72766 -209.86571 -41.713674 559.76235 -325.7225 0 889200 -325.72432 -325.72432 -28.367823 -26.20131 -14.307764 -44.594395 -325.72432 0 889300 -325.72435 -325.72435 -2.2598377 -3.7363328 2.8502227 -5.8934031 -325.72435 0 889400 -325.72435 -325.72435 0.30507401 -0.18395742 -0.10611222 1.2052917 -325.72435 0 889500 -325.72435 -325.72435 -0.063128654 -0.86129207 0.66258222 0.0093238956 -325.72435 0 889600 -325.72435 -325.72435 -0.0010665368 -0.0043668913 -0.002814235 0.0039815161 -325.72435 0 889700 -325.72435 -325.72435 -0.0091025225 -0.0053636534 -0.017415305 -0.0045286089 -325.72435 0 889800 -325.72435 -325.72435 -1.4530183e-05 -6.0902376e-06 -0.00032908511 0.0002915848 -325.72435 0 889900 -325.72435 -325.72435 1.5190253e-08 -1.2348735e-06 -7.0753641e-07 1.9879807e-06 -325.72435 0 889911 -325.72435 -325.72435 -2.3852683e-07 -1.1106388e-06 5.0572064e-07 -1.1066236e-07 -325.72435 0 Loop time of 1.09966 on 1 procs for 771 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 = -325.722500812 -325.72434684 -325.72434684 Force two-norm initial, final = 0.775213 1.74095e-09 Force max component initial, final = 0.699482 1.38821e-09 Final line search alpha, max atom move = 1 1.38821e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9273 | 0.9273 | 0.9273 | 0.0 | 84.33 Neigh | 0.031233 | 0.031233 | 0.031233 | 0.0 | 2.84 Comm | 0.036923 | 0.036923 | 0.036923 | 0.0 | 3.36 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.001466 | 0.001466 | 0.001466 | 0.0 | 0.13 Other | | 0.1025 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 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 : 889911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889911 -325.6718 -325.6718 93.362369 -126.38849 -15.198168 421.67376 -325.6718 0 890000 -325.67277 -325.67277 -4.3500902 -1.4845109 -2.8100231 -8.7557366 -325.67277 0 890100 -325.67277 -325.67277 1.6800072 1.71167 3.811224 -0.48287227 -325.67277 0 890200 -325.67277 -325.67277 -0.027488853 -0.17773275 0.16197217 -0.066705979 -325.67277 0 890300 -325.67277 -325.67277 0.013536545 0.13965257 -0.10827961 0.0092366751 -325.67277 0 890363 -325.67277 -325.67277 -0.00020398769 0.00032368687 -0.00024899301 -0.00068665694 -325.67277 0 Loop time of 0.665633 on 1 procs for 452 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 = -325.671796701 -325.672774302 -325.672774302 Force two-norm initial, final = 0.568458 3.06826e-06 Force max component initial, final = 0.527007 8.60122e-07 Final line search alpha, max atom move = 1 8.60122e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54652 | 0.54652 | 0.54652 | 0.0 | 82.10 Neigh | 0.034032 | 0.034032 | 0.034032 | 0.0 | 5.11 Comm | 0.023279 | 0.023279 | 0.023279 | 0.0 | 3.50 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.13 Other | | 0.06079 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 48 Dangerous builds = 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 : 890363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890363 -325.6445 -325.6445 50.464909 -67.540878 -9.1805219 228.11613 -325.6445 0 890400 -325.64478 -325.64478 -4.1130176 3.4226517 -7.6558916 -8.105813 -325.64478 0 890500 -325.6448 -325.6448 -0.71810988 -2.2568869 -1.0612605 1.1638178 -325.6448 0 890600 -325.6448 -325.6448 0.0075310723 0.041068755 -0.011114198 -0.0073613396 -325.6448 0 890700 -325.6448 -325.6448 -0.0023526262 0.0056090557 -0.0136794 0.0010124662 -325.6448 0 890800 -325.6448 -325.6448 2.1078853e-06 -2.1539412e-05 2.7388072e-05 4.7499627e-07 -325.6448 0 890900 -325.6448 -325.6448 7.0714293e-08 1.574996e-07 6.6713277e-08 -1.2069995e-08 -325.6448 0 890962 -325.6448 -325.6448 1.0515802e-08 -2.3818836e-09 1.6829039e-08 1.710025e-08 -325.6448 0 Loop time of 0.864045 on 1 procs for 599 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 = -325.64449915 -325.644797804 -325.644797804 Force two-norm initial, final = 0.307635 3.1608e-11 Force max component initial, final = 0.285137 2.13744e-11 Final line search alpha, max atom move = 1 2.13744e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72098 | 0.72098 | 0.72098 | 0.0 | 83.44 Neigh | 0.03115 | 0.03115 | 0.03115 | 0.0 | 3.61 Comm | 0.029587 | 0.029587 | 0.029587 | 0.0 | 3.42 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.14 Other | | 0.08099 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890962 -325.64058 -325.64058 7.5474841 -7.5469482 -3.9459328 34.135333 -325.64058 0 891000 -325.6406 -325.6406 -0.058757661 -0.16835129 -0.28240175 0.27448005 -325.6406 0 891100 -325.6406 -325.6406 -0.53051087 -0.30410617 -0.26641665 -1.0210098 -325.6406 0 891200 -325.6406 -325.6406 -0.050447304 -0.24348953 0.13054133 -0.038393718 -325.6406 0 891300 -325.6406 -325.6406 0.31749064 0.42114308 0.50886292 0.022465933 -325.6406 0 891400 -325.6406 -325.6406 0.11277489 0.19872048 0.1081046 0.031499595 -325.6406 0 891500 -325.6406 -325.6406 0.067280375 0.23337838 0.041201531 -0.072738781 -325.6406 0 891600 -325.6406 -325.6406 0.033613447 0.042974524 0.028307566 0.029558251 -325.6406 0 891699 -325.6406 -325.6406 -0.00053228103 0.0085215646 -0.0028268904 -0.0072915173 -325.6406 0 Loop time of 1.02959 on 1 procs for 737 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 = -325.640581922 -325.640604293 -325.640604293 Force two-norm initial, final = 0.0488629 1.49477e-05 Force max component initial, final = 0.042671 1.06526e-05 Final line search alpha, max atom move = 1 1.06526e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89145 | 0.89145 | 0.89145 | 0.0 | 86.58 Neigh | 0.0042691 | 0.0042691 | 0.0042691 | 0.0 | 0.41 Comm | 0.033423 | 0.033423 | 0.033423 | 0.0 | 3.25 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0014188 | 0.0014188 | 0.0014188 | 0.0 | 0.14 Other | | 0.09883 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 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 : 891699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891699 -325.66006 -325.66006 -34.834114 51.820303 1.1173436 -157.43999 -325.66006 0 891700 -325.66007 -325.66007 21.466534 30.750146 15.611162 18.038293 -325.66007 0 891800 -325.66021 -325.66021 4.2897343 3.8807561 0.9635502 8.0248967 -325.66021 0 891900 -325.66021 -325.66021 1.3597956 1.7612411 1.1663961 1.1517497 -325.66021 0 892000 -325.66021 -325.66021 -0.54647253 -1.0311092 0.79115807 -1.3994665 -325.66021 0 892100 -325.66021 -325.66021 -0.016814254 0.02740745 0.022308487 -0.1001587 -325.66021 0 892200 -325.66021 -325.66021 0.014688027 -0.071639368 -0.0030200208 0.11872347 -325.66021 0 892300 -325.66021 -325.66021 -0.0016797545 -0.010734164 -0.027276257 0.032971158 -325.66021 0 892306 -325.66021 -325.66021 0.0064934547 0.013306936 -0.043936986 0.050110414 -325.66021 0 Loop time of 0.887147 on 1 procs for 607 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.660059761 -325.660212892 -325.660212892 Force two-norm initial, final = 0.214399 8.9029e-05 Force max component initial, final = 0.196811 6.2642e-05 Final line search alpha, max atom move = 1 6.2642e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73329 | 0.73329 | 0.73329 | 0.0 | 82.66 Neigh | 0.041107 | 0.041107 | 0.041107 | 0.0 | 4.63 Comm | 0.030608 | 0.030608 | 0.030608 | 0.0 | 3.45 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.13 Other | | 0.08078 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 58 Dangerous builds = 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 : 892306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892306 -325.7028 -325.7028 -76.158526 108.88081 6.566711 -343.9231 -325.7028 0 892400 -325.70348 -325.70348 -3.0166965 -5.6942608 -11.122423 7.7665944 -325.70348 0 892500 -325.70348 -325.70348 0.53054668 0.20916193 0.73115443 0.65132366 -325.70348 0 892600 -325.70348 -325.70348 -0.87538565 -0.54130715 -1.0944407 -0.99040915 -325.70348 0 892700 -325.70348 -325.70348 0.0070458025 0.060637485 -0.064388199 0.024888122 -325.70348 0 892800 -325.70348 -325.70348 0.00023268271 -0.00025965677 -7.0209703e-05 0.0010279146 -325.70348 0 892900 -325.70348 -325.70348 -1.7149676e-05 -2.0417971e-05 -1.814342e-05 -1.2887636e-05 -325.70348 0 892909 -325.70348 -325.70348 -6.2029648e-06 1.3095596e-05 -2.3061569e-05 -8.6429211e-06 -325.70348 0 Loop time of 0.878504 on 1 procs for 603 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.702804449 -325.703483854 -325.703483854 Force two-norm initial, final = 0.465558 4.26618e-08 Force max component initial, final = 0.429905 2.88247e-08 Final line search alpha, max atom move = 1 2.88247e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72549 | 0.72549 | 0.72549 | 0.0 | 82.58 Neigh | 0.041065 | 0.041065 | 0.041065 | 0.0 | 4.67 Comm | 0.030309 | 0.030309 | 0.030309 | 0.0 | 3.45 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.13 Other | | 0.08029 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892909 -325.76905 -325.76905 -83.350816 203.50085 18.575247 -472.12855 -325.76905 0 893000 -325.77043 -325.77043 -22.457354 -32.435547 -29.315733 -5.6207816 -325.77043 0 893100 -325.77046 -325.77046 -1.4596339 0.91252988 -2.0879203 -3.2035113 -325.77046 0 893200 -325.77046 -325.77046 -0.070379097 2.6593255 0.32786013 -3.1983229 -325.77046 0 893300 -325.77046 -325.77046 0.71861382 0.53247833 0.89333757 0.73002557 -325.77046 0 893400 -325.77046 -325.77046 -0.01102702 -0.052772177 -0.061353603 0.08104472 -325.77046 0 893500 -325.77046 -325.77046 0.0032550392 0.041569045 0.033559559 -0.065363487 -325.77046 0 893600 -325.77046 -325.77046 0.075741446 0.092133117 0.099213064 0.035878157 -325.77046 0 893611 -325.77046 -325.77046 -0.0089949557 0.004409757 0.0049699469 -0.036364571 -325.77046 0 Loop time of 1.1255 on 1 procs for 702 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.769054603 -325.770463348 -325.770463348 Force two-norm initial, final = 0.665152 7.5682e-05 Force max component initial, final = 0.590097 4.54532e-05 Final line search alpha, max atom move = 1 4.54532e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84568 | 0.84568 | 0.84568 | 0.0 | 75.14 Neigh | 0.14131 | 0.14131 | 0.14131 | 0.0 | 12.56 Comm | 0.043173 | 0.043173 | 0.043173 | 0.0 | 3.84 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0013225 | 0.0013225 | 0.0013225 | 0.0 | 0.12 Other | | 0.09383 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 200 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893611 -325.85826 -325.85826 -88.945364 293.65938 29.50764 -590.00311 -325.85826 0 893700 -325.86076 -325.86076 -10.25901 0.64050467 -13.10289 -18.314644 -325.86076 0 893800 -325.86079 -325.86079 -1.7816425 -0.20304942 -5.0281595 -0.1137184 -325.86079 0 893900 -325.86079 -325.86079 -0.13563186 0.12395343 -0.49653939 -0.03430963 -325.86079 0 894000 -325.86079 -325.86079 -0.0019234056 0.019669377 -0.092959006 0.067519412 -325.86079 0 894100 -325.86079 -325.86079 4.8853674e-05 -0.00022170294 -6.4468716e-05 0.00043273268 -325.86079 0 894200 -325.86079 -325.86079 2.0823368e-05 2.4932228e-05 2.4805325e-05 1.273255e-05 -325.86079 0 894211 -325.86079 -325.86079 -5.1224793e-06 8.4290933e-06 -1.2957723e-05 -1.0838808e-05 -325.86079 0 Loop time of 0.882845 on 1 procs for 600 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.858260909 -325.860790168 -325.860790168 Force two-norm initial, final = 0.853952 2.46863e-08 Force max component initial, final = 0.737325 1.61911e-08 Final line search alpha, max atom move = 1 1.61911e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72163 | 0.72163 | 0.72163 | 0.0 | 81.74 Neigh | 0.049486 | 0.049486 | 0.049486 | 0.0 | 5.61 Comm | 0.030714 | 0.030714 | 0.030714 | 0.0 | 3.48 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.13 Other | | 0.0797 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894211 -325.97014 -325.97014 -160.62636 285.84543 33.826741 -801.55124 -325.97014 0 894300 -325.97403 -325.97403 -0.48714205 14.681539 -43.085345 26.94238 -325.97403 0 894400 -325.97414 -325.97414 -5.1750967 0.62219777 -10.034108 -6.1133795 -325.97414 0 894500 -325.97414 -325.97414 0.69581685 1.0362906 2.1751855 -1.1240256 -325.97414 0 894600 -325.97414 -325.97414 0.10868417 0.16592898 0.24579797 -0.085674435 -325.97414 0 894700 -325.97414 -325.97414 0.0082761344 -0.018302705 0.02037361 0.022757498 -325.97414 0 894800 -325.97414 -325.97414 0.00060906324 0.00062783585 0.0011817223 1.7631548e-05 -325.97414 0 894900 -325.97414 -325.97414 2.8405257e-05 3.5423855e-05 4.0482279e-06 4.5743689e-05 -325.97414 0 894948 -325.97414 -325.97414 5.947258e-05 5.3499467e-05 6.5698024e-05 5.922025e-05 -325.97414 0 Loop time of 1.11835 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 = -325.970139084 -325.974141087 -325.974141087 Force two-norm initial, final = 1.10027 1.31154e-07 Force max component initial, final = 1.00151 8.20729e-08 Final line search alpha, max atom move = 1 8.20729e-08 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88869 | 0.88869 | 0.88869 | 0.0 | 79.46 Neigh | 0.089236 | 0.089236 | 0.089236 | 0.0 | 7.98 Comm | 0.040468 | 0.040468 | 0.040468 | 0.0 | 3.62 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0013986 | 0.0013986 | 0.0013986 | 0.0 | 0.13 Other | | 0.09836 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 126 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894948 -326.10214 -326.10214 -175.23099 345.01064 57.477235 -928.18084 -326.10214 0 895000 -326.1074 -326.1074 63.881592 20.979596 48.071812 122.59337 -326.1074 0 895100 -326.10762 -326.10762 -0.13917164 2.76758 1.0926743 -4.2777693 -326.10762 0 895200 -326.10763 -326.10763 5.9125021 2.4640834 3.8315766 11.441846 -326.10763 0 895300 -326.10763 -326.10763 0.60952975 2.3050758 -0.31822427 -0.1582623 -326.10763 0 895400 -326.10763 -326.10763 0.12197284 0.31292421 0.25677353 -0.20377922 -326.10763 0 895500 -326.10763 -326.10763 0.12276276 0.11160722 -0.10879613 0.36547719 -326.10763 0 895600 -326.10763 -326.10763 0.12999487 0.23474964 0.062266611 0.092968356 -326.10763 0 895700 -326.10763 -326.10763 0.025427327 0.016114131 -0.021797509 0.081965358 -326.10763 0 895800 -326.10763 -326.10763 -0.017321764 -0.02714602 -0.010129277 -0.014689994 -326.10763 0 895900 -326.10763 -326.10763 0.013207501 0.0055713283 0.021499291 0.012551884 -326.10763 0 895932 -326.10763 -326.10763 -0.010044862 -0.020220045 -0.0042634519 -0.0056510885 -326.10763 0 Loop time of 1.43746 on 1 procs for 984 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 = -326.10214475 -326.107627298 -326.107627298 Force two-norm initial, final = 1.28077 2.95861e-05 Force max component initial, final = 1.15944 2.52463e-05 Final line search alpha, max atom move = 1 2.52463e-05 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1843 | 1.1843 | 1.1843 | 0.0 | 82.39 Neigh | 0.06926 | 0.06926 | 0.06926 | 0.0 | 4.82 Comm | 0.050109 | 0.050109 | 0.050109 | 0.0 | 3.49 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.02 Modify | 0.0019248 | 0.0019248 | 0.0019248 | 0.0 | 0.13 Other | | 0.1316 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895932 -326.25186 -326.25186 -218.75685 341.88203 80.863571 -1079.0161 -326.25186 0 896000 -326.25875 -326.25875 -50.278299 -84.249788 -63.55853 -3.0265808 -326.25875 0 896100 -326.25906 -326.25906 -0.34074465 2.6802372 0.77739696 -4.4798681 -326.25906 0 896200 -326.25907 -326.25907 -0.14901265 -0.40220719 -0.12951368 0.084682927 -326.25907 0 896300 -326.25907 -326.25907 -0.0040778043 -0.032273831 -0.074840614 0.094881032 -326.25907 0 896400 -326.25907 -326.25907 0.010081617 0.012363514 0.044375274 -0.026493936 -326.25907 0 896500 -326.25907 -326.25907 -0.0018995591 -0.0065774484 -0.00043567953 0.0013144505 -326.25907 0 896600 -326.25907 -326.25907 3.4156003e-06 1.4194884e-05 -1.3437344e-05 9.4892609e-06 -326.25907 0 896700 -326.25907 -326.25907 1.6991467e-07 -2.3033519e-08 -1.3437158e-06 1.8764934e-06 -326.25907 0 896764 -326.25907 -326.25907 5.6502425e-11 -1.5134264e-09 -9.6408547e-10 2.6470192e-09 -326.25907 0 Loop time of 1.25081 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 = -326.251859422 -326.259069537 -326.259069537 Force two-norm initial, final = 1.4635 6.87333e-12 Force max component initial, final = 1.34748 3.30612e-12 Final line search alpha, max atom move = 1 3.30612e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0141 | 1.0141 | 1.0141 | 0.0 | 81.07 Neigh | 0.073376 | 0.073376 | 0.073376 | 0.0 | 5.87 Comm | 0.043395 | 0.043395 | 0.043395 | 0.0 | 3.47 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Modify | 0.00173 | 0.00173 | 0.00173 | 0.0 | 0.14 Other | | 0.118 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896764 -326.41461 -326.41461 -269.17993 270.88383 84.228515 -1162.6521 -326.41461 0 896800 -326.42273 -326.42273 -89.216838 -33.321432 -83.825883 -150.5032 -326.42273 0 896900 -326.42317 -326.42317 -5.2737431 -3.7178097 -4.4099744 -7.6934452 -326.42317 0 897000 -326.42322 -326.42322 2.2250155 4.6724194 -0.70177111 2.7043982 -326.42322 0 897100 -326.42322 -326.42322 0.092302088 0.050986857 0.1711056 0.05481381 -326.42322 0 897200 -326.42322 -326.42322 -0.019999759 -0.0086996614 -0.045788247 -0.0055113696 -326.42322 0 897300 -326.42322 -326.42322 -7.2559637e-05 3.9330084e-05 -0.00049007642 0.00023306742 -326.42322 0 897400 -326.42322 -326.42322 1.2259282e-08 4.3701437e-07 -2.083014e-06 1.6827775e-06 -326.42322 0 897500 -326.42322 -326.42322 2.3002459e-08 2.8776265e-08 1.2989934e-07 -8.9668231e-08 -326.42322 0 897588 -326.42322 -326.42322 2.4594546e-09 3.2731696e-09 4.3555078e-09 -2.5031354e-10 -326.42322 0 Loop time of 1.25522 on 1 procs for 824 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.414609428 -326.423217311 -326.423217311 Force two-norm initial, final = 1.54639 1.16102e-11 Force max component initial, final = 1.45147 5.43583e-12 Final line search alpha, max atom move = 1 5.43583e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99508 | 0.99508 | 0.99508 | 0.0 | 79.28 Neigh | 0.1026 | 0.1026 | 0.1026 | 0.0 | 8.17 Comm | 0.045641 | 0.045641 | 0.045641 | 0.0 | 3.64 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.02 Modify | 0.0015938 | 0.0015938 | 0.0015938 | 0.0 | 0.13 Other | | 0.11 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 146 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897588 -326.58527 -326.58527 -243.20706 318.61109 128.91246 -1177.1447 -326.58527 0 897600 -326.5925 -326.5925 -37.566576 -91.076364 -15.512407 -6.1109557 -326.5925 0 897700 -326.59436 -326.59436 -0.91946237 -3.2690849 -3.9005356 4.4112334 -326.59436 0 897800 -326.59439 -326.59439 -0.85709968 -3.5974032 1.1661205 -0.14001625 -326.59439 0 897900 -326.59439 -326.59439 -0.85158979 -1.5752706 2.0951078 -3.0746066 -326.59439 0 898000 -326.59439 -326.59439 -0.17565212 -0.4134522 0.900926 -1.0144301 -326.59439 0 898100 -326.59439 -326.59439 -0.1580917 -0.94758047 0.69834777 -0.2250424 -326.59439 0 898200 -326.59439 -326.59439 0.0068124253 0.0036139872 0.0069215101 0.0099017786 -326.59439 0 898300 -326.59439 -326.59439 0.00042180374 0.00043407458 0.00043835086 0.00039298578 -326.59439 0 898312 -326.59439 -326.59439 -1.507351e-05 -0.00016545647 -0.00018509431 0.00030533025 -326.59439 0 Loop time of 1.07478 on 1 procs for 724 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.585267691 -326.594390306 -326.594390306 Force two-norm initial, final = 1.58421 9.68259e-07 Force max component initial, final = 1.46903 3.81121e-07 Final line search alpha, max atom move = 1 3.81121e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86927 | 0.86927 | 0.86927 | 0.0 | 80.88 Neigh | 0.070019 | 0.070019 | 0.070019 | 0.0 | 6.51 Comm | 0.037873 | 0.037873 | 0.037873 | 0.0 | 3.52 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0013685 | 0.0013685 | 0.0013685 | 0.0 | 0.13 Other | | 0.09606 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898312 -326.75698 -326.75698 -309.12055 145.1882 147.20212 -1219.752 -326.75698 0 898400 -326.76648 -326.76648 5.7254844 18.099726 -19.845118 18.921845 -326.76648 0 898500 -326.76677 -326.76677 0.30008015 -14.681013 11.638289 3.9429644 -326.76677 0 898600 -326.76678 -326.76678 1.1779149 0.60506495 1.727597 1.2010826 -326.76678 0 898700 -326.76678 -326.76678 0.0074482159 -0.13851611 0.026012017 0.13484874 -326.76678 0 898800 -326.76678 -326.76678 -0.30764841 -0.34585802 -0.1962971 -0.38079011 -326.76678 0 898855 -326.76678 -326.76678 0.029449672 0.044032428 0.015299712 0.029016877 -326.76678 0 Loop time of 0.868672 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.756984908 -326.766781125 -326.766781125 Force two-norm initial, final = 1.59853 7.27205e-05 Force max component initial, final = 1.52171 5.49016e-05 Final line search alpha, max atom move = 1 5.49016e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65385 | 0.65385 | 0.65385 | 0.0 | 75.27 Neigh | 0.10829 | 0.10829 | 0.10829 | 0.0 | 12.47 Comm | 0.033162 | 0.033162 | 0.033162 | 0.0 | 3.82 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.12 Other | | 0.07222 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4327 ave 4327 max 4327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 155 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898855 -326.92361 -326.92361 -331.19766 -18.950946 188.96583 -1163.6079 -326.92361 0 898900 -326.93214 -326.93214 -4.6187014 -9.9769342 2.5219726 -6.4011424 -326.93214 0 899000 -326.93267 -326.93267 6.998591 1.9742818 10.627281 8.3942105 -326.93267 0 899100 -326.93268 -326.93268 2.1630034 1.7986637 3.4429773 1.247369 -326.93268 0 899200 -326.93269 -326.93269 -0.95369204 -1.5047618 -0.14103965 -1.2152747 -326.93269 0 899300 -326.93269 -326.93269 -0.029336981 1.3761225 -1.0788689 -0.38526458 -326.93269 0 899400 -326.93269 -326.93269 -0.018439555 -0.020689149 0.048630655 -0.083260171 -326.93269 0 899500 -326.93269 -326.93269 0.0032143302 0.00013202502 -0.0027171132 0.012228079 -326.93269 0 899600 -326.93269 -326.93269 0.0012487477 -0.0016834289 0.0025292603 0.0029004116 -326.93269 0 899700 -326.93269 -326.93269 8.1679118e-08 1.3595447e-07 -3.7245089e-07 4.8153378e-07 -326.93269 0 899716 -326.93269 -326.93269 1.0265119e-07 -5.9364058e-08 -3.1723847e-08 3.9904146e-07 -326.93269 0 Loop time of 1.27636 on 1 procs for 861 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 = -326.923605791 -326.932686187 -326.932686187 Force two-norm initial, final = 1.52363 5.51186e-10 Force max component initial, final = 1.45106 4.9769e-10 Final line search alpha, max atom move = 1 4.9769e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.039 | 1.039 | 1.039 | 0.0 | 81.40 Neigh | 0.076854 | 0.076854 | 0.076854 | 0.0 | 6.02 Comm | 0.044492 | 0.044492 | 0.044492 | 0.0 | 3.49 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.0016196 | 0.0016196 | 0.0016196 | 0.0 | 0.13 Other | | 0.1142 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 110 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899716 -327.07468 -327.07468 -271.26948 -74.221138 240.70578 -980.29309 -327.07468 0 899800 -327.08132 -327.08132 -11.872969 -0.99181546 -6.1338523 -28.49324 -327.08132 0 899900 -327.0814 -327.0814 1.7631789 -2.1159246 6.5041152 0.90134599 -327.0814 0 900000 -327.0814 -327.0814 -0.38373082 -0.19924096 -1.1793486 0.22739713 -327.0814 0 900100 -327.0814 -327.0814 0.012158557 0.25846009 -0.00041889406 -0.22156553 -327.0814 0 900200 -327.0814 -327.0814 0.0077949649 0.0096262968 0.0046940119 0.0090645862 -327.0814 0 900300 -327.0814 -327.0814 0.0016468258 0.00043413788 0.0041807339 0.00032560568 -327.0814 0 900400 -327.0814 -327.0814 1.7885157e-06 8.0443814e-06 -1.597642e-05 1.3297586e-05 -327.0814 0 900500 -327.0814 -327.0814 -7.3155939e-08 -1.0750671e-07 -2.3113212e-08 -8.8847893e-08 -327.0814 0 900600 -327.0814 -327.0814 8.4706628e-09 1.7386246e-08 1.011243e-08 -2.0866875e-09 -327.0814 0 900659 -327.0814 -327.0814 1.6677516e-09 3.5413934e-09 8.692253e-10 5.926359e-10 -327.0814 0 Loop time of 1.35347 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 = -327.074684542 -327.081398557 -327.081398557 Force two-norm initial, final = 1.30961 1.00652e-11 Force max component initial, final = 1.22195 4.4129e-12 Final line search alpha, max atom move = 1 4.4129e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1337 | 1.1337 | 1.1337 | 0.0 | 83.76 Neigh | 0.047634 | 0.047634 | 0.047634 | 0.0 | 3.52 Comm | 0.045427 | 0.045427 | 0.045427 | 0.0 | 3.36 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.0018022 | 0.0018022 | 0.0018022 | 0.0 | 0.13 Other | | 0.1246 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900659 -327.19586 -327.19586 -189.95849 -105.18796 300.27369 -764.96121 -327.19586 0 900700 -327.19977 -327.19977 15.316738 12.78588 9.5218522 23.642481 -327.19977 0 900800 -327.20005 -327.20005 1.4875015 3.9766747 10.505542 -10.019712 -327.20005 0 900900 -327.20005 -327.20005 0.4733146 -1.6134931 -1.1264644 4.1599013 -327.20005 0 901000 -327.20005 -327.20005 -0.18136969 -0.11116387 0.95029391 -1.3832391 -327.20005 0 901100 -327.20005 -327.20005 -0.11339423 0.014184372 -0.23250522 -0.12186184 -327.20005 0 901200 -327.20005 -327.20005 -0.00020048624 -0.0013227004 0.00041664825 0.00030459346 -327.20005 0 901300 -327.20005 -327.20005 -6.8085755e-05 -4.0634831e-05 -0.00019199344 2.8371007e-05 -327.20005 0 901400 -327.20005 -327.20005 5.4108187e-09 7.3042903e-08 -8.4283826e-09 -4.8382064e-08 -327.20005 0 901500 -327.20005 -327.20005 1.2809145e-08 -1.0236418e-08 3.0066199e-08 1.8597652e-08 -327.20005 0 901505 -327.20005 -327.20005 -3.6880495e-09 -5.1658235e-09 -4.5722745e-09 -1.3260506e-09 -327.20005 0 Loop time of 1.26033 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.195856058 -327.200053415 -327.200053415 Force two-norm initial, final = 1.06908 1.52817e-11 Force max component initial, final = 0.953248 6.4361e-12 Final line search alpha, max atom move = 1 6.4361e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0211 | 1.0211 | 1.0211 | 0.0 | 81.02 Neigh | 0.080381 | 0.080381 | 0.080381 | 0.0 | 6.38 Comm | 0.044301 | 0.044301 | 0.044301 | 0.0 | 3.51 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.02 Modify | 0.0016053 | 0.0016053 | 0.0016053 | 0.0 | 0.13 Other | | 0.1127 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 113 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901505 -327.27841 -327.27841 -129.22714 -220.94804 351.17415 -517.90753 -327.27841 0 901600 -327.28042 -327.28042 -16.682009 -0.67991173 -32.305136 -17.060979 -327.28042 0 901700 -327.28043 -327.28043 2.4329062 6.3925967 -1.1048079 2.0109297 -327.28043 0 901800 -327.28043 -327.28043 0.27785033 0.075282939 0.41554187 0.34272619 -327.28043 0 901900 -327.28043 -327.28043 -0.0041512597 -0.0105058 -0.013059743 0.011111765 -327.28043 0 902000 -327.28043 -327.28043 -1.0415455e-05 -0.00016480316 -0.00016007617 0.00029363296 -327.28043 0 902100 -327.28043 -327.28043 -1.8314339e-08 -5.0431938e-08 -2.9957884e-07 2.9506776e-07 -327.28043 0 902126 -327.28043 -327.28043 -1.8286315e-09 -1.5533172e-08 -3.6264894e-09 1.3673767e-08 -327.28043 0 Loop time of 0.923609 on 1 procs for 621 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.278414723 -327.280432123 -327.280432123 Force two-norm initial, final = 0.848477 1.28359e-10 Force max component initial, final = 0.645251 2.79277e-11 Final line search alpha, max atom move = 1 2.79277e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75011 | 0.75011 | 0.75011 | 0.0 | 81.22 Neigh | 0.056557 | 0.056557 | 0.056557 | 0.0 | 6.12 Comm | 0.032685 | 0.032685 | 0.032685 | 0.0 | 3.54 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.13 Other | | 0.08286 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902126 -327.31967 -327.31967 -47.918334 -253.23973 358.90197 -249.41725 -327.31967 0 902200 -327.32022 -327.32022 -4.1917237 -7.8422943 1.5804088 -6.3132857 -327.32022 0 902300 -327.32023 -327.32023 1.5649485 3.6746657 3.5173247 -2.4971448 -327.32023 0 902400 -327.32023 -327.32023 -0.038044867 -0.21837728 0.11181118 -0.0075685099 -327.32023 0 902500 -327.32023 -327.32023 0.0011920916 -0.024620835 -0.0058391611 0.03403627 -327.32023 0 902564 -327.32023 -327.32023 0.0058497433 0.0050246123 0.0093623978 0.0031622197 -327.32023 0 Loop time of 0.6559 on 1 procs for 438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.319666241 -327.320231665 -327.320231665 Force two-norm initial, final = 0.636314 2.02139e-05 Force max component initial, final = 0.447089 1.1659e-05 Final line search alpha, max atom move = 1 1.1659e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52953 | 0.52953 | 0.52953 | 0.0 | 80.73 Neigh | 0.043881 | 0.043881 | 0.043881 | 0.0 | 6.69 Comm | 0.023256 | 0.023256 | 0.023256 | 0.0 | 3.55 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.13 Other | | 0.05828 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902564 -327.32286 -327.32286 -5.7133218 -387.98934 379.76716 -8.9177804 -327.32286 0 902600 -327.32302 -327.32302 -0.76622737 -0.1525222 -1.7868712 -0.35928866 -327.32302 0 902700 -327.32303 -327.32303 1.0162625 3.4661774 -2.87152 2.4541302 -327.32303 0 902800 -327.32303 -327.32303 -0.50763543 -0.97661935 -0.36378094 -0.18250601 -327.32303 0 902900 -327.32303 -327.32303 0.12537521 0.036102532 0.11233981 0.2276833 -327.32303 0 903000 -327.32303 -327.32303 -0.0010569662 -0.008359184 -0.080174573 0.085362859 -327.32303 0 903100 -327.32303 -327.32303 -0.00010574 4.1089946e-05 -8.9947303e-05 -0.00026836266 -327.32303 0 903145 -327.32303 -327.32303 -2.4094452e-06 -0.00021721888 0.00028656093 -7.6570385e-05 -327.32303 0 Loop time of 0.829489 on 1 procs for 581 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.322857969 -327.323027059 -327.323027059 Force two-norm initial, final = 0.676806 4.69817e-07 Force max component initial, final = 0.483292 3.56845e-07 Final line search alpha, max atom move = 1 3.56845e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71005 | 0.71005 | 0.71005 | 0.0 | 85.60 Neigh | 0.011379 | 0.011379 | 0.011379 | 0.0 | 1.37 Comm | 0.027181 | 0.027181 | 0.027181 | 0.0 | 3.28 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.14 Other | | 0.07957 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903145 -327.29357 -327.29357 47.352437 -470.00246 415.93277 196.127 -327.29357 0 903200 -327.29403 -327.29403 9.9527961 9.8342303 5.4413925 14.582765 -327.29403 0 903300 -327.29404 -327.29404 0.66999233 -0.00027284643 0.97814695 1.0321029 -327.29404 0 903400 -327.29404 -327.29404 0.33505438 0.47302113 0.16979961 0.3623424 -327.29404 0 903500 -327.29404 -327.29404 0.2533138 0.28889371 0.2429356 0.22811209 -327.29404 0 903600 -327.29404 -327.29404 0.0061724469 0.00058469075 0.0071578947 0.010774755 -327.29404 0 903700 -327.29404 -327.29404 0.011035135 0.012393914 0.012005923 0.0087055689 -327.29404 0 903800 -327.29404 -327.29404 -2.8861563e-06 0.00013104725 -5.4021945e-05 -8.5683772e-05 -327.29404 0 903872 -327.29404 -327.29404 -4.4128123e-05 -0.00024659682 -0.00029451547 0.00040872793 -327.29404 0 Loop time of 1.04456 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.293571709 -327.294039189 -327.294039189 Force two-norm initial, final = 0.822456 7.0212e-07 Force max component initial, final = 0.585446 5.09096e-07 Final line search alpha, max atom move = 1 5.09096e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88009 | 0.88009 | 0.88009 | 0.0 | 84.25 Neigh | 0.028373 | 0.028373 | 0.028373 | 0.0 | 2.72 Comm | 0.0348 | 0.0348 | 0.0348 | 0.0 | 3.33 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0013771 | 0.0013771 | 0.0013771 | 0.0 | 0.13 Other | | 0.09969 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 40 Dangerous builds = 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 : 903872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903872 -327.24185 -327.24185 85.641854 -483.0475 399.76622 340.20684 -327.24185 0 903900 -327.24275 -327.24275 -40.811905 -38.486071 15.040877 -98.990523 -327.24275 0 904000 -327.24282 -327.24282 1.1075624 -1.5567789 5.0161615 -0.13669533 -327.24282 0 904100 -327.24282 -327.24282 -0.065691712 -0.034790582 -0.080646184 -0.081638369 -327.24282 0 904200 -327.24282 -327.24282 -0.025440648 -0.1075789 0.023498517 0.007758439 -327.24282 0 904300 -327.24282 -327.24282 0.00021698565 -0.00052665342 0.00058781466 0.00058979572 -327.24282 0 904400 -327.24282 -327.24282 -3.2106989e-07 -2.1505118e-07 -2.4857931e-07 -4.9957917e-07 -327.24282 0 904477 -327.24282 -327.24282 -6.9819208e-09 -1.50615e-08 -5.4519186e-09 -4.3234401e-10 -327.24282 0 Loop time of 0.88003 on 1 procs for 605 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 = -327.241851721 -327.242823459 -327.242823459 Force two-norm initial, final = 0.89744 5.02056e-11 Force max component initial, final = 0.601724 1.87701e-11 Final line search alpha, max atom move = 1 1.87701e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72881 | 0.72881 | 0.72881 | 0.0 | 82.82 Neigh | 0.039655 | 0.039655 | 0.039655 | 0.0 | 4.51 Comm | 0.03017 | 0.03017 | 0.03017 | 0.0 | 3.43 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 0.13 Other | | 0.08008 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 56 Dangerous builds = 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 : 904477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904477 -327.17832 -327.17832 107.2458 -461.82599 365.75571 417.80768 -327.17832 0 904500 -327.17948 -327.17948 -10.358437 -29.938449 -20.201574 19.064711 -327.17948 0 904600 -327.17964 -327.17964 0.6016011 0.034470912 1.8381844 -0.067852007 -327.17964 0 904700 -327.17964 -327.17964 0.87810257 1.6925804 0.72083055 0.22089679 -327.17964 0 904800 -327.17964 -327.17964 0.52272294 0.26280678 0.50767054 0.7976915 -327.17964 0 904900 -327.17964 -327.17964 0.011334795 0.0065029926 0.014710631 0.012790761 -327.17964 0 905000 -327.17964 -327.17964 0.0056789036 0.0045100155 0.01003114 0.0024955552 -327.17964 0 905046 -327.17964 -327.17964 -0.00017056618 -0.00011233571 -0.00031886644 -8.04964e-05 -327.17964 0 Loop time of 0.837626 on 1 procs for 569 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.178321792 -327.179639464 -327.179639464 Force two-norm initial, final = 0.91261 7.88366e-07 Force max component initial, final = 0.575338 3.97189e-07 Final line search alpha, max atom move = 1 3.97189e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68667 | 0.68667 | 0.68667 | 0.0 | 81.98 Neigh | 0.045218 | 0.045218 | 0.045218 | 0.0 | 5.40 Comm | 0.02896 | 0.02896 | 0.02896 | 0.0 | 3.46 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.13 Other | | 0.07555 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 64 Dangerous builds = 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 : 905046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905046 -327.11247 -327.11247 113.11888 -411.9767 318.03339 433.29994 -327.11247 0 905100 -327.11378 -327.11378 -0.73856344 0.045646899 -12.407819 10.146482 -327.11378 0 905200 -327.11382 -327.11382 -1.9182372 -1.4704519 -0.24095464 -4.0433049 -327.11382 0 905300 -327.11382 -327.11382 0.38109816 -0.5742426 0.72489046 0.99264663 -327.11382 0 905400 -327.11382 -327.11382 -0.00022979632 -0.0086022344 0.011047047 -0.0031342012 -327.11382 0 905500 -327.11382 -327.11382 -0.0017577482 0.0080932178 -0.0072191704 -0.0061472921 -327.11382 0 905600 -327.11382 -327.11382 -0.00023657712 0.00047047859 -0.00085571227 -0.0003244977 -327.11382 0 905639 -327.11382 -327.11382 0.00014600662 0.00015349637 0.00012004988 0.00016447362 -327.11382 0 Loop time of 0.865882 on 1 procs for 593 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 = -327.112474901 -327.113820739 -327.113820739 Force two-norm initial, final = 0.858265 3.18055e-07 Force max component initial, final = 0.539859 2.04904e-07 Final line search alpha, max atom move = 1 2.04904e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71517 | 0.71517 | 0.71517 | 0.0 | 82.59 Neigh | 0.0411 | 0.0411 | 0.0411 | 0.0 | 4.75 Comm | 0.029708 | 0.029708 | 0.029708 | 0.0 | 3.43 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.13 Other | | 0.0786 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905639 -327.05196 -327.05196 122.60892 -317.44703 282.34702 402.92677 -327.05196 0 905700 -327.05306 -327.05306 0.73324437 4.8517558 -6.6252028 3.9731801 -327.05306 0 905800 -327.05309 -327.05309 -0.51524709 -0.51315062 -0.49576184 -0.5368288 -327.05309 0 905900 -327.05309 -327.05309 0.71209075 0.78787311 0.7126498 0.63574933 -327.05309 0 906000 -327.05309 -327.05309 0.094532611 0.22779902 -0.28649201 0.34229082 -327.05309 0 906091 -327.05309 -327.05309 -0.011737678 -0.015550554 -0.0094904266 -0.010172054 -327.05309 0 Loop time of 0.669795 on 1 procs for 452 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 = -327.051964022 -327.053086848 -327.053086848 Force two-norm initial, final = 0.743865 3.2419e-05 Force max component initial, final = 0.502074 1.93836e-05 Final line search alpha, max atom move = 1 1.93836e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54428 | 0.54428 | 0.54428 | 0.0 | 81.26 Neigh | 0.041018 | 0.041018 | 0.041018 | 0.0 | 6.12 Comm | 0.023464 | 0.023464 | 0.023464 | 0.0 | 3.50 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.13 Other | | 0.06005 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906091 -327.00323 -327.00323 137.09146 -199.17646 236.40983 374.04101 -327.00323 0 906100 -327.00383 -327.00383 -163.45377 -68.236758 -247.50153 -174.62302 -327.00383 0 906200 -327.00406 -327.00406 0.33460186 1.6195081 -1.2379215 0.62221901 -327.00406 0 906300 -327.00406 -327.00406 -0.48454298 -0.33837685 -2.0457082 0.93045612 -327.00406 0 906400 -327.00406 -327.00406 0.11135792 -0.011511131 0.13624383 0.20934105 -327.00406 0 906500 -327.00406 -327.00406 0.0010316935 0.0027766894 -0.0091825494 0.0095009405 -327.00406 0 906600 -327.00406 -327.00406 1.2288183e-05 -5.342674e-05 7.3985024e-05 1.6306266e-05 -327.00406 0 906681 -327.00406 -327.00406 -1.9132376e-07 -4.0802072e-07 -5.1517202e-07 3.4922147e-07 -327.00406 0 Loop time of 0.851279 on 1 procs for 590 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.003232853 -327.004064445 -327.004064445 Force two-norm initial, final = 0.61667 1.39464e-09 Force max component initial, final = 0.46614 6.42039e-10 Final line search alpha, max atom move = 1 6.42039e-10 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70876 | 0.70876 | 0.70876 | 0.0 | 83.26 Neigh | 0.033665 | 0.033665 | 0.033665 | 0.0 | 3.95 Comm | 0.028962 | 0.028962 | 0.028962 | 0.0 | 3.40 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.13 Other | | 0.07862 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 906681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906681 -326.97046 -326.97046 59.179274 -161.19664 126.19636 212.5381 -326.97046 0 906700 -326.97073 -326.97073 -1.3808742 -14.09569 -0.98886232 10.94193 -326.97073 0 906800 -326.97078 -326.97078 -0.1412798 -2.05264 0.6799944 0.9488062 -326.97078 0 906900 -326.97078 -326.97078 0.21341852 0.69284233 0.08208136 -0.13466814 -326.97078 0 907000 -326.97078 -326.97078 -0.038143054 0.33663745 -0.10634707 -0.34471954 -326.97078 0 907100 -326.97078 -326.97078 -5.8625457e-05 0.0010265935 0.00086533678 -0.0020678066 -326.97078 0 907200 -326.97078 -326.97078 1.3884342e-06 -2.4609872e-06 7.5160555e-06 -8.8976567e-07 -326.97078 0 907254 -326.97078 -326.97078 -9.5361399e-07 -1.9862271e-06 -3.6023976e-05 3.5149361e-05 -326.97078 0 Loop time of 0.83115 on 1 procs for 573 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.970455004 -326.970780822 -326.970780822 Force two-norm initial, final = 0.375582 6.30277e-08 Force max component initial, final = 0.264908 4.49017e-08 Final line search alpha, max atom move = 1 4.49017e-08 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6887 | 0.6887 | 0.6887 | 0.0 | 82.86 Neigh | 0.035958 | 0.035958 | 0.035958 | 0.0 | 4.33 Comm | 0.028617 | 0.028617 | 0.028617 | 0.0 | 3.44 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.13 Other | | 0.07662 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 907254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907254 -326.95611 -326.95611 -40.922499 -130.3752 -57.239738 64.847441 -326.95611 0 907300 -326.95615 -326.95615 0.49366594 0.46798781 5.2721592 -4.2591491 -326.95615 0 907400 -326.95615 -326.95615 0.37578951 -1.6141066 1.1812119 1.5602632 -326.95615 0 907500 -326.95615 -326.95615 -0.067535235 -0.13336659 0.19234787 -0.26158698 -326.95615 0 907600 -326.95615 -326.95615 -0.0025751785 0.024857126 -0.021828943 -0.010753719 -326.95615 0 907661 -326.95615 -326.95615 -0.00051693211 -0.0014785761 -0.00035054143 0.00027832126 -326.95615 0 Loop time of 0.575968 on 1 procs for 407 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.956112773 -326.956152496 -326.956152496 Force two-norm initial, final = 0.196683 2.86682e-06 Force max component initial, final = 0.162516 1.84312e-06 Final line search alpha, max atom move = 1 1.84312e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48905 | 0.48905 | 0.48905 | 0.0 | 84.91 Neigh | 0.012759 | 0.012759 | 0.012759 | 0.0 | 2.22 Comm | 0.019121 | 0.019121 | 0.019121 | 0.0 | 3.32 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.13 Other | | 0.05415 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907661 -326.96104 -326.96104 78.082281 133.25509 69.890062 31.101694 -326.96104 0 907700 -326.96105 -326.96105 -0.47053679 0.043465229 -2.3798843 0.92480869 -326.96105 0 907800 -326.96105 -326.96105 0.32594651 0.21339775 0.28854993 0.47589184 -326.96105 0 907900 -326.96105 -326.96105 0.86134935 0.66458718 1.4220198 0.49744111 -326.96105 0 908000 -326.96105 -326.96105 -0.018547022 0.021777212 -0.10666569 0.029247408 -326.96105 0 908100 -326.96105 -326.96105 0.00032609365 0.00054352717 0.00020330152 0.00023145227 -326.96105 0 908200 -326.96105 -326.96105 4.5160952e-07 3.975213e-06 -1.5335053e-06 -1.0868792e-06 -326.96105 0 908300 -326.96105 -326.96105 -1.8732107e-06 -1.6336163e-06 -2.0863285e-06 -1.8996874e-06 -326.96105 0 908352 -326.96105 -326.96105 -6.5090686e-09 -4.667776e-08 1.8316219e-08 8.8343354e-09 -326.96105 0 Loop time of 0.957307 on 1 procs for 691 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 = -326.961041014 -326.961051597 -326.961051597 Force two-norm initial, final = 0.191768 6.80509e-11 Force max component initial, final = 0.166099 5.81835e-11 Final line search alpha, max atom move = 1 5.81835e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82901 | 0.82901 | 0.82901 | 0.0 | 86.60 Neigh | 0.0042551 | 0.0042551 | 0.0042551 | 0.0 | 0.44 Comm | 0.030856 | 0.030856 | 0.030856 | 0.0 | 3.22 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0013161 | 0.0013161 | 0.0013161 | 0.0 | 0.14 Other | | 0.09169 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 908352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908352 -326.9851 -326.9851 11.057567 174.6138 -37.497062 -103.94403 -326.9851 0 908400 -326.98524 -326.98524 8.4549388 13.613796 4.8189133 6.9321067 -326.98524 0 908500 -326.98525 -326.98525 -0.19267274 -1.9682773 0.81407995 0.57617918 -326.98525 0 908600 -326.98525 -326.98525 -1.2404999 -2.9715367 -0.24206667 -0.50789625 -326.98525 0 908700 -326.98525 -326.98525 -0.14095579 -0.85365866 0.97795542 -0.54716412 -326.98525 0 908800 -326.98525 -326.98525 -0.15168598 -0.022187963 -0.21219616 -0.22067381 -326.98525 0 908900 -326.98525 -326.98525 -0.0090575933 -0.014154042 -0.0044852661 -0.0085334718 -326.98525 0 908977 -326.98525 -326.98525 0.0018252997 0.00089112078 0.0024302425 0.0021545359 -326.98525 0 Loop time of 0.892852 on 1 procs for 625 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 = -326.985097041 -326.985252328 -326.985252328 Force two-norm initial, final = 0.26348 4.24011e-06 Force max component initial, final = 0.217669 3.02959e-06 Final line search alpha, max atom move = 1 3.02959e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7484 | 0.7484 | 0.7484 | 0.0 | 83.82 Neigh | 0.029634 | 0.029634 | 0.029634 | 0.0 | 3.32 Comm | 0.030333 | 0.030333 | 0.030333 | 0.0 | 3.40 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0011826 | 0.0011826 | 0.0011826 | 0.0 | 0.13 Other | | 0.08312 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 908977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908977 -327.02487 -327.02487 -82.789847 198.25615 -175.67976 -270.94592 -327.02487 0 909000 -327.02535 -327.02535 -18.054503 9.1925597 -0.89926307 -62.456805 -327.02535 0 909100 -327.0254 -327.0254 -0.34637334 1.1730645 1.0917271 -3.3039117 -327.0254 0 909200 -327.02541 -327.02541 0.62605318 -0.19358171 0.33218309 1.7395582 -327.02541 0 909300 -327.02541 -327.02541 -0.1248095 0.58763477 0.57392348 -1.5359867 -327.02541 0 909400 -327.02541 -327.02541 0.033787603 0.39872845 -0.068758283 -0.22860735 -327.02541 0 909500 -327.02541 -327.02541 -0.0021274212 -0.0035441161 -0.0014296294 -0.0014085182 -327.02541 0 909580 -327.02541 -327.02541 -0.0013687747 -0.00065044518 -0.0018877229 -0.001568156 -327.02541 0 Loop time of 0.885343 on 1 procs for 603 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.024868571 -327.025406081 -327.025406081 Force two-norm initial, final = 0.482781 3.17371e-06 Force max component initial, final = 0.337756 2.35321e-06 Final line search alpha, max atom move = 1 2.35321e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72569 | 0.72569 | 0.72569 | 0.0 | 81.97 Neigh | 0.045863 | 0.045863 | 0.045863 | 0.0 | 5.18 Comm | 0.031176 | 0.031176 | 0.031176 | 0.0 | 3.52 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.0012202 | 0.0012202 | 0.0012202 | 0.0 | 0.14 Other | | 0.0812 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 909580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909580 -327.07748 -327.07748 -137.33741 263.42793 -274.96406 -400.4761 -327.07748 0 909600 -327.07836 -327.07836 7.229842 47.377511 28.116153 -53.804138 -327.07836 0 909700 -327.07854 -327.07854 0.27221146 -0.15947757 -0.53324575 1.5093577 -327.07854 0 909800 -327.07854 -327.07854 -0.11323408 -0.26818163 -0.47156696 0.40004636 -327.07854 0 909900 -327.07854 -327.07854 -0.031576093 0.00067351128 -0.036769438 -0.058632351 -327.07854 0 910000 -327.07854 -327.07854 -0.00093412202 -0.00087704125 -0.0008804436 -0.0010448812 -327.07854 0 910039 -327.07854 -327.07854 0.0018086232 0.0031166185 0.00034136496 0.001967886 -327.07854 0 Loop time of 0.688256 on 1 procs for 459 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 = -327.077479761 -327.078544946 -327.078544946 Force two-norm initial, final = 0.701789 4.64027e-06 Force max component initial, final = 0.499181 3.88348e-06 Final line search alpha, max atom move = 1 3.88348e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5499 | 0.5499 | 0.5499 | 0.0 | 79.90 Neigh | 0.050776 | 0.050776 | 0.050776 | 0.0 | 7.38 Comm | 0.024872 | 0.024872 | 0.024872 | 0.0 | 3.61 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.13 Other | | 0.06167 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910039 -327.1382 -327.1382 -132.48125 358.94746 -312.44392 -443.94728 -327.1382 0 910100 -327.13951 -327.13951 -29.676476 -15.750925 -39.406644 -33.871859 -327.13951 0 910200 -327.13956 -327.13956 1.3737912 5.7747366 2.0559945 -3.7093574 -327.13956 0 910300 -327.13956 -327.13956 -0.62673705 -0.52085452 -0.88772067 -0.47163596 -327.13956 0 910400 -327.13956 -327.13956 -0.016547649 0.14114948 0.076275321 -0.26706775 -327.13956 0 910500 -327.13956 -327.13956 4.1758646e-05 -0.00015012847 0.00011948544 0.00015591897 -327.13956 0 910596 -327.13956 -327.13956 2.1259614e-05 3.3232385e-05 2.3551627e-05 6.9948288e-06 -327.13956 0 Loop time of 0.813684 on 1 procs for 557 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 = -327.138204597 -327.139555588 -327.139555588 Force two-norm initial, final = 0.824928 5.15891e-08 Force max component initial, final = 0.553286 4.14008e-08 Final line search alpha, max atom move = 1 4.14008e-08 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66919 | 0.66919 | 0.66919 | 0.0 | 82.24 Neigh | 0.04067 | 0.04067 | 0.04067 | 0.0 | 5.00 Comm | 0.028256 | 0.028256 | 0.028256 | 0.0 | 3.47 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.13 Other | | 0.07436 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 910596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910596 -327.19987 -327.19987 -64.87683 443.75432 -285.10448 -353.28033 -327.19987 0 910600 -327.20053 -327.20053 210.68422 163.12657 -12.068953 480.99505 -327.20053 0 910700 -327.20101 -327.20101 3.7177991 2.4559309 6.0800002 2.6174661 -327.20101 0 910800 -327.20101 -327.20101 -1.8673317 -4.5603119 -1.0003537 -0.041329504 -327.20101 0 910900 -327.20101 -327.20101 0.49456546 0.31946605 1.1825203 -0.018289914 -327.20101 0 911000 -327.20101 -327.20101 0.24684464 0.49273862 0.45613306 -0.20833774 -327.20101 0 911100 -327.20101 -327.20101 -0.00024486516 -0.0009269944 0.0010396518 -0.00084725291 -327.20101 0 911200 -327.20101 -327.20101 -0.00012551258 3.6859977e-05 -0.00010795927 -0.00030543844 -327.20101 0 911202 -327.20101 -327.20101 4.5373401e-05 8.6679825e-06 0.00010737197 2.0080246e-05 -327.20101 0 Loop time of 0.88923 on 1 procs for 606 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.199873672 -327.201014234 -327.201014234 Force two-norm initial, final = 0.80411 1.6077e-07 Force max component initial, final = 0.552969 1.33815e-07 Final line search alpha, max atom move = 1 1.33815e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72379 | 0.72379 | 0.72379 | 0.0 | 81.39 Neigh | 0.051905 | 0.051905 | 0.051905 | 0.0 | 5.84 Comm | 0.031295 | 0.031295 | 0.031295 | 0.0 | 3.52 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 0.13 Other | | 0.08089 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19570 ave 19570 max 19570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19570 Ave neighs/atom = 168.707 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911202 -327.25301 -327.25301 -83.999875 420.42844 -324.71346 -347.71461 -327.25301 0 911300 -327.25403 -327.25403 -0.13803509 1.4014926 2.4896948 -4.3052926 -327.25403 0 911400 -327.25403 -327.25403 0.20658766 0.48724342 0.17346076 -0.040941208 -327.25403 0 911500 -327.25403 -327.25403 0.26934246 0.2709656 0.2182267 0.31883507 -327.25403 0 911600 -327.25403 -327.25403 0.011513008 0.0069782386 0.03335382 -0.0057930346 -327.25403 0 911700 -327.25403 -327.25403 0.0074879377 0.028190542 0.0030399927 -0.0087667222 -327.25403 0 911800 -327.25403 -327.25403 0.0045144861 0.0083577594 -0.00054829534 0.0057339943 -327.25403 0 911850 -327.25403 -327.25403 0.0052312823 0.0019880841 0.0093974145 0.0043083482 -327.25403 0 Loop time of 0.930564 on 1 procs for 648 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.253010291 -327.254032047 -327.254032047 Force two-norm initial, final = 0.801719 2.83377e-05 Force max component initial, final = 0.523865 1.17111e-05 Final line search alpha, max atom move = 1 1.17111e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77317 | 0.77317 | 0.77317 | 0.0 | 83.09 Neigh | 0.037877 | 0.037877 | 0.037877 | 0.0 | 4.07 Comm | 0.032077 | 0.032077 | 0.032077 | 0.0 | 3.45 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 0.13 Other | | 0.08603 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19570 ave 19570 max 19570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19570 Ave neighs/atom = 168.707 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911850 -327.28931 -327.28931 -56.399075 463.15738 -394.96883 -237.38577 -327.28931 0 911900 -327.28993 -327.28993 5.6736127 2.1685975 2.3767713 12.475469 -327.28993 0 912000 -327.28995 -327.28995 -2.1904329 0.42645276 -3.1355082 -3.8622432 -327.28995 0 912100 -327.28995 -327.28995 -0.82530715 -0.67866675 -0.57197443 -1.2252803 -327.28995 0 912200 -327.28995 -327.28995 0.23530456 -0.26972882 -0.10995778 1.0856003 -327.28995 0 912300 -327.28995 -327.28995 0.14220615 0.876628 0.43115465 -0.8811642 -327.28995 0 912400 -327.28995 -327.28995 -0.00019554867 -0.001576105 -0.006505436 0.007494895 -327.28995 0 912438 -327.28995 -327.28995 -0.00045053763 -0.00076265735 0.00030344472 -0.00089240025 -327.28995 0 Loop time of 0.850937 on 1 procs for 588 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 = -327.289312534 -327.289951182 -327.289951182 Force two-norm initial, final = 0.818944 2.93091e-06 Force max component initial, final = 0.577056 1.11191e-06 Final line search alpha, max atom move = 1 1.11191e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70332 | 0.70332 | 0.70332 | 0.0 | 82.65 Neigh | 0.037841 | 0.037841 | 0.037841 | 0.0 | 4.45 Comm | 0.029794 | 0.029794 | 0.029794 | 0.0 | 3.50 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.13 Other | | 0.07869 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 912438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912438 -327.2987 -327.2987 20.654667 483.33219 -404.67704 -16.691145 -327.2987 0 912500 -327.29895 -327.29895 -0.91547589 1.9967698 3.4986642 -8.2418617 -327.29895 0 912600 -327.29895 -327.29895 0.57075557 3.0629173 -0.85686943 -0.49378114 -327.29895 0 912700 -327.29895 -327.29895 0.2331447 -0.017946325 0.26942285 0.44795756 -327.29895 0 912800 -327.29895 -327.29895 -0.00029509229 0.0038080772 0.11172892 -0.11642227 -327.29895 0 912827 -327.29895 -327.29895 -0.0094088177 0.041029675 -0.042717196 -0.026538933 -327.29895 0 Loop time of 0.56239 on 1 procs for 389 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.298701761 -327.298954383 -327.298954383 Force two-norm initial, final = 0.786292 8.11329e-05 Force max component initial, final = 0.602137 5.32353e-05 Final line search alpha, max atom move = 1 5.32353e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46622 | 0.46622 | 0.46622 | 0.0 | 82.90 Neigh | 0.023622 | 0.023622 | 0.023622 | 0.0 | 4.20 Comm | 0.019481 | 0.019481 | 0.019481 | 0.0 | 3.46 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.13 Other | | 0.05221 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 912827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912827 -327.27367 -327.27367 40.911082 334.58415 -377.03626 165.18536 -327.27367 0 912900 -327.27398 -327.27398 3.9081315 -0.24429241 8.9079238 3.0607631 -327.27398 0 913000 -327.27399 -327.27399 0.39318396 0.6985386 2.2664538 -1.7854405 -327.27399 0 913100 -327.27399 -327.27399 0.15053653 -0.1044737 0.5452675 0.010815803 -327.27399 0 913200 -327.27399 -327.27399 0.0085944468 -0.041712546 -0.017112442 0.084608328 -327.27399 0 913295 -327.27399 -327.27399 -0.00021054301 -0.00031242698 -0.0001249542 -0.00019424786 -327.27399 0 Loop time of 0.684999 on 1 procs for 468 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 = -327.273665184 -327.273988012 -327.273988012 Force two-norm initial, final = 0.664096 4.97753e-07 Force max component initial, final = 0.469722 3.89152e-07 Final line search alpha, max atom move = 1 3.89152e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56055 | 0.56055 | 0.56055 | 0.0 | 81.83 Neigh | 0.036384 | 0.036384 | 0.036384 | 0.0 | 5.31 Comm | 0.024078 | 0.024078 | 0.024078 | 0.0 | 3.52 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.13 Other | | 0.06295 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 913295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913295 -327.20975 -327.20975 68.808618 241.46135 -417.97378 382.93828 -327.20975 0 913300 -327.21068 -327.21068 -83.748827 -136.25041 -4.0888787 -110.90719 -327.21068 0 913400 -327.21107 -327.21107 -2.0135784 -1.6248435 -0.5545249 -3.8613669 -327.21107 0 913500 -327.21108 -327.21108 -2.0757186 -1.7792747 -0.91513137 -3.5327496 -327.21108 0 913600 -327.21108 -327.21108 0.19471556 0.49806976 0.37806653 -0.2919896 -327.21108 0 913700 -327.21108 -327.21108 0.55282988 0.87720962 0.7148142 0.066465813 -327.21108 0 913800 -327.21108 -327.21108 -0.077563314 0.13543136 0.19593856 -0.56405987 -327.21108 0 913900 -327.21108 -327.21108 -0.030572627 -0.11897832 -0.026941988 0.054202421 -327.21108 0 914000 -327.21108 -327.21108 -0.0054214892 -0.0047939017 -0.0060486806 -0.0054218853 -327.21108 0 914012 -327.21108 -327.21108 0.00059821065 0.0014372277 -0.0001182072 0.00047561147 -327.21108 0 Loop time of 1.042 on 1 procs for 717 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.209751811 -327.211078438 -327.211078438 Force two-norm initial, final = 0.784235 3.46139e-06 Force max component initial, final = 0.520745 1.79045e-06 Final line search alpha, max atom move = 1 1.79045e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85642 | 0.85642 | 0.85642 | 0.0 | 82.19 Neigh | 0.051421 | 0.051421 | 0.051421 | 0.0 | 4.93 Comm | 0.036522 | 0.036522 | 0.036522 | 0.0 | 3.51 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.0013731 | 0.0013731 | 0.0013731 | 0.0 | 0.13 Other | | 0.09604 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914012 -327.10519 -327.10519 170.98981 140.16806 -334.61761 707.41897 -327.10519 0 914100 -327.10864 -327.10864 -0.26595194 9.6846216 -1.8015827 -8.6808948 -327.10864 0 914200 -327.10865 -327.10865 -1.0449722 0.12302374 -0.87659444 -2.3813459 -327.10865 0 914300 -327.10866 -327.10866 0.1050317 -0.053158326 0.38346644 -0.015213009 -327.10866 0 914365 -327.10866 -327.10866 -0.0033697637 0.063190705 -0.0061877645 -0.067112231 -327.10866 0 Loop time of 0.550265 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 = energy tolerance Energy initial, next-to-last, final = -327.105188627 -327.108655066 -327.108655066 Force two-norm initial, final = 1.02495 0.000138018 Force max component initial, final = 0.881419 8.36062e-05 Final line search alpha, max atom move = 1 8.36062e-05 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42277 | 0.42277 | 0.42277 | 0.0 | 76.83 Neigh | 0.05826 | 0.05826 | 0.05826 | 0.0 | 10.59 Comm | 0.020922 | 0.020922 | 0.020922 | 0.0 | 3.80 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.13 Other | | 0.04753 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914365 -326.9674 -326.9674 280.45895 80.388389 -247.27211 1008.2606 -326.9674 0 914400 -326.97341 -326.97341 -8.4174774 -11.44954 -22.655659 8.8527667 -326.97341 0 914500 -326.9738 -326.9738 3.2557603 4.3496698 1.3555801 4.0620311 -326.9738 0 914600 -326.97381 -326.97381 0.94270022 3.0828697 0.78749906 -1.042268 -326.97381 0 914700 -326.97381 -326.97381 -0.2235811 -0.22813439 -0.17928907 -0.26331984 -326.97381 0 914800 -326.97381 -326.97381 0.052392321 -0.06828068 0.30458174 -0.079124102 -326.97381 0 914900 -326.97381 -326.97381 -0.0013887071 0.015870527 -0.001267083 -0.018769565 -326.97381 0 914924 -326.97381 -326.97381 -0.0047520439 0.0084317814 -0.01237863 -0.010309283 -326.97381 0 Loop time of 0.85205 on 1 procs for 559 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 = -326.96740193 -326.973811445 -326.973811445 Force two-norm initial, final = 1.34598 2.6183e-05 Force max component initial, final = 1.25647 1.54324e-05 Final line search alpha, max atom move = 1 1.54324e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6742 | 0.6742 | 0.6742 | 0.0 | 79.13 Neigh | 0.070032 | 0.070032 | 0.070032 | 0.0 | 8.22 Comm | 0.031505 | 0.031505 | 0.031505 | 0.0 | 3.70 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.13 Other | | 0.07501 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4327 ave 4327 max 4327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914924 -326.80866 -326.80866 337.72984 5.8391353 -194.59593 1201.9463 -326.80866 0 915000 -326.81732 -326.81732 34.696512 19.012984 60.766301 24.310252 -326.81732 0 915100 -326.81742 -326.81742 1.9538946 3.6032485 -0.40357185 2.6620072 -326.81742 0 915200 -326.81742 -326.81742 1.0636143 0.67427993 0.25824782 2.2583151 -326.81742 0 915300 -326.81742 -326.81742 0.34603683 0.22030298 -0.048154498 0.86596201 -326.81742 0 915400 -326.81742 -326.81742 -0.051186399 1.1426817 0.20317598 -1.4994169 -326.81742 0 915500 -326.81742 -326.81742 -0.71062296 -0.86200601 -0.55722257 -0.7126403 -326.81742 0 915600 -326.81742 -326.81742 -0.099348675 -0.21189338 -0.15745651 0.071303862 -326.81742 0 915700 -326.81742 -326.81742 -0.0092959067 -0.022162668 -0.0017161115 -0.0040089403 -326.81742 0 915800 -326.81742 -326.81742 -0.0056290117 0.016909192 -0.028675647 -0.0051205799 -326.81742 0 915900 -326.81742 -326.81742 -3.3211878e-05 -0.00016213774 9.4643002e-05 -3.2140893e-05 -326.81742 0 916000 -326.81742 -326.81742 1.3485393e-05 1.0112005e-05 1.6100658e-05 1.4243516e-05 -326.81742 0 916025 -326.81742 -326.81742 -2.4723725e-06 -1.0520433e-05 -3.6666518e-06 6.7699671e-06 -326.81742 0 Loop time of 1.80496 on 1 procs for 1101 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 = -326.808658885 -326.817422441 -326.817422441 Force two-norm initial, final = 1.57564 1.63579e-08 Force max component initial, final = 1.49828 1.31201e-08 Final line search alpha, max atom move = 1 1.31201e-08 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4568 | 1.4568 | 1.4568 | 0.0 | 80.71 Neigh | 0.10022 | 0.10022 | 0.10022 | 0.0 | 5.55 Comm | 0.066904 | 0.066904 | 0.066904 | 0.0 | 3.71 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.02 Modify | 0.0021043 | 0.0021043 | 0.0021043 | 0.0 | 0.12 Other | | 0.1786 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916025 -326.6387 -326.6387 312.10257 -148.47612 -182.29603 1267.0799 -326.6387 0 916100 -326.64832 -326.64832 -26.742184 -3.2217955 -53.485423 -23.519334 -326.64832 0 916200 -326.64845 -326.64845 1.7900985 2.8740491 2.5855253 -0.089278899 -326.64845 0 916300 -326.64845 -326.64845 -0.74035897 -1.9333151 -1.7688043 1.4810424 -326.64845 0 916400 -326.64845 -326.64845 -0.87086202 -0.44203454 -1.9278992 -0.24265236 -326.64845 0 916500 -326.64845 -326.64845 -0.066887435 -0.42736415 0.28736047 -0.060658624 -326.64845 0 916600 -326.64845 -326.64845 -0.028523044 -0.069560902 0.14373072 -0.15973895 -326.64845 0 916700 -326.64845 -326.64845 -0.034936366 0.096105237 -0.055379011 -0.14553532 -326.64845 0 916711 -326.64845 -326.64845 0.04691119 0.067512884 0.05649915 0.016721536 -326.64845 0 Loop time of 1.08049 on 1 procs for 686 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 = -326.638699162 -326.64845464 -326.64845464 Force two-norm initial, final = 1.66971 0.000143042 Force max component initial, final = 1.58003 8.42311e-05 Final line search alpha, max atom move = 1 8.42311e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87532 | 0.87532 | 0.87532 | 0.0 | 81.01 Neigh | 0.065928 | 0.065928 | 0.065928 | 0.0 | 6.10 Comm | 0.03628 | 0.03628 | 0.03628 | 0.0 | 3.36 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.0013058 | 0.0013058 | 0.0013058 | 0.0 | 0.12 Other | | 0.1015 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916711 -326.46607 -326.46607 237.21154 -364.66294 -170.566 1246.8635 -326.46607 0 916800 -326.4756 -326.4756 8.0540144 10.852852 9.3860831 3.9231079 -326.4756 0 916900 -326.4757 -326.4757 -1.8301877 -2.7024656 6.0274046 -8.8155021 -326.4757 0 917000 -326.4757 -326.4757 0.93244802 1.630897 1.8100933 -0.64364621 -326.4757 0 917100 -326.4757 -326.4757 -0.19195616 -0.15524371 -0.13950747 -0.28111729 -326.4757 0 917135 -326.4757 -326.4757 0.027838068 0.023670304 0.074843619 -0.01499972 -326.4757 0 Loop time of 0.764363 on 1 procs for 424 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 = -326.466074995 -326.475704873 -326.475704873 Force two-norm initial, final = 1.69614 0.000107709 Force max component initial, final = 1.55537 9.3391e-05 Final line search alpha, max atom move = 1 9.3391e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60808 | 0.60808 | 0.60808 | 0.0 | 79.55 Neigh | 0.073307 | 0.073307 | 0.073307 | 0.0 | 9.59 Comm | 0.025169 | 0.025169 | 0.025169 | 0.0 | 3.29 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.11 Other | | 0.05686 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 104 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917135 -326.29982 -326.29982 212.54823 -402.4701 -143.65215 1183.7669 -326.29982 0 917200 -326.30869 -326.30869 0.099504914 2.9500859 5.7268989 -8.3784701 -326.30869 0 917300 -326.3089 -326.3089 2.0241367 5.7783003 -5.7144792 6.0085891 -326.3089 0 917400 -326.3089 -326.3089 -0.072383648 -0.84283945 -0.0057487323 0.63143723 -326.3089 0 917500 -326.3089 -326.3089 -0.098631777 -0.2609079 0.20780122 -0.24278865 -326.3089 0 917585 -326.3089 -326.3089 -0.0039493144 -0.0058196974 -0.013213207 0.0071849613 -326.3089 0 Loop time of 0.79433 on 1 procs for 450 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 = -326.299820652 -326.308901325 -326.308901325 Force two-norm initial, final = 1.6307 2.03496e-05 Force max component initial, final = 1.47716 1.64924e-05 Final line search alpha, max atom move = 1 1.64924e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65481 | 0.65481 | 0.65481 | 0.0 | 82.44 Neigh | 0.05372 | 0.05372 | 0.05372 | 0.0 | 6.76 Comm | 0.024661 | 0.024661 | 0.024661 | 0.0 | 3.10 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.11 Other | | 0.06016 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917585 -326.33553 -326.33553 -79.383259 -39.986899 51.317877 -249.48076 -326.33553 0 917600 -326.3358 -326.3358 -31.706056 -43.067891 -33.004423 -19.045854 -326.3358 0 917700 -326.33585 -326.33585 1.2012304 -0.63756079 -7.4004371 11.641689 -326.33585 0 917800 -326.33585 -326.33585 0.018258855 -1.0136372 2.0952062 -1.0267924 -326.33585 0 917900 -326.33585 -326.33585 -0.19714852 0.30306588 -0.44390411 -0.45060734 -326.33585 0 917949 -326.33585 -326.33585 -0.0016330722 -0.011057768 -0.01795448 0.024113031 -326.33585 0 Loop time of 0.5542 on 1 procs for 364 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 = -326.335529384 -326.335848031 -326.335848031 Force two-norm initial, final = 0.330165 5.94499e-05 Force max component initial, final = 0.31141 3.00989e-05 Final line search alpha, max atom move = 1 3.00989e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4349 | 0.4349 | 0.4349 | 0.0 | 78.47 Neigh | 0.032284 | 0.032284 | 0.032284 | 0.0 | 5.83 Comm | 0.018825 | 0.018825 | 0.018825 | 0.0 | 3.40 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.13 Other | | 0.06739 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 46 Dangerous builds = 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 : 917949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917949 -326.17481 -326.17481 257.3427 -342.04466 -79.325887 1193.3987 -326.17481 0 918000 -326.18268 -326.18268 11.36056 -7.8786702 21.338817 20.621534 -326.18268 0 918100 -326.18291 -326.18291 -0.31076382 -1.5772907 0.31454741 0.33045182 -326.18291 0 918200 -326.18291 -326.18291 2.8508343 -1.7615546 2.3295246 7.9845328 -326.18291 0 918300 -326.18291 -326.18291 -0.052820843 -0.032421733 -0.047798323 -0.078242473 -326.18291 0 918400 -326.18291 -326.18291 -0.0045234843 -0.0095016601 -0.0011844544 -0.0028843384 -326.18291 0 918500 -326.18291 -326.18291 -2.4903316e-05 -0.00014887109 -4.8563981e-05 0.00012272512 -326.18291 0 918529 -326.18291 -326.18291 2.0200514e-06 8.67558e-06 3.2557724e-06 -5.8711984e-06 -326.18291 0 Loop time of 0.967849 on 1 procs for 580 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.174808707 -326.182909575 -326.182909575 Force two-norm initial, final = 1.60675 2.75915e-08 Force max component initial, final = 1.4895 1.08339e-08 Final line search alpha, max atom move = 1 1.08339e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78795 | 0.78795 | 0.78795 | 0.0 | 81.41 Neigh | 0.061954 | 0.061954 | 0.061954 | 0.0 | 6.40 Comm | 0.031103 | 0.031103 | 0.031103 | 0.0 | 3.21 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.11 Other | | 0.08553 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918529 -326.03927 -326.03927 213.44293 -366.6365 -70.357846 1077.3231 -326.03927 0 918600 -326.04556 -326.04556 -9.1844059 -28.48645 22.235275 -21.302042 -326.04556 0 918700 -326.04571 -326.04571 -0.36022167 -0.91016327 0.41570768 -0.58620941 -326.04571 0 918800 -326.04571 -326.04571 -0.43034226 1.12035 -0.97172084 -1.439656 -326.04571 0 918900 -326.04571 -326.04571 -0.17284235 -0.2216272 0.089437241 -0.38633708 -326.04571 0 919000 -326.04571 -326.04571 0.054139605 0.18535016 0.15346125 -0.17639259 -326.04571 0 919100 -326.04571 -326.04571 0.034518964 0.034789058 0.045754768 0.023013067 -326.04571 0 919200 -326.04571 -326.04571 0.080465639 0.065802312 0.080908402 0.094686201 -326.04571 0 919300 -326.04571 -326.04571 -0.00027968016 0.0009811723 -0.0018469486 2.6735839e-05 -326.04571 0 919360 -326.04571 -326.04571 -0.00032302907 -0.00061958025 -5.1227469e-05 -0.0002982795 -326.04571 0 Loop time of 1.48873 on 1 procs for 831 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.039268776 -326.045714152 -326.045714152 Force two-norm initial, final = 1.47062 8.8512e-07 Force max component initial, final = 1.34509 7.73953e-07 Final line search alpha, max atom move = 1 7.73953e-07 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2393 | 1.2393 | 1.2393 | 0.0 | 83.25 Neigh | 0.060503 | 0.060503 | 0.060503 | 0.0 | 4.06 Comm | 0.042228 | 0.042228 | 0.042228 | 0.0 | 2.84 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.02 Modify | 0.0016077 | 0.0016077 | 0.0016077 | 0.0 | 0.11 Other | | 0.1448 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919360 -325.92247 -325.92247 214.3914 -273.00099 -34.866559 951.04177 -325.92247 0 919400 -325.92717 -325.92717 0.56148955 44.00968 41.354005 -83.679216 -325.92717 0 919500 -325.92741 -325.92741 -0.9711849 -2.4870198 -1.5159761 1.0894411 -325.92741 0 919600 -325.92741 -325.92741 -1.9275755 -1.4936731 -3.6995965 -0.58945685 -325.92741 0 919700 -325.92741 -325.92741 0.58696851 0.84646681 0.82844717 0.085991548 -325.92741 0 919800 -325.92741 -325.92741 0.026075208 0.020830526 0.0097100121 0.047685085 -325.92741 0 919900 -325.92741 -325.92741 0.044281789 0.1034198 -0.057308843 0.086734414 -325.92741 0 919950 -325.92741 -325.92741 0.0010428897 0.00024464447 0.0018146303 0.0010693943 -325.92741 0 Loop time of 0.980622 on 1 procs for 590 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 = -325.922467114 -325.927414885 -325.927414885 Force two-norm initial, final = 1.27785 6.19338e-06 Force max component initial, final = 1.18776 2.2668e-06 Final line search alpha, max atom move = 1 2.2668e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78651 | 0.78651 | 0.78651 | 0.0 | 80.20 Neigh | 0.068538 | 0.068538 | 0.068538 | 0.0 | 6.99 Comm | 0.042853 | 0.042853 | 0.042853 | 0.0 | 4.37 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.0011566 | 0.0011566 | 0.0011566 | 0.0 | 0.12 Other | | 0.0814 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 919950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919950 -325.82665 -325.82665 143.19608 -259.89766 -44.641067 734.12696 -325.82665 0 920000 -325.82972 -325.82972 7.7422278 15.604095 7.2399762 0.38261265 -325.82972 0 920100 -325.8298 -325.8298 3.0991993 -13.041634 14.775185 7.5640471 -325.8298 0 920200 -325.8298 -325.8298 3.3940911 2.6823935 4.5449105 2.9549693 -325.8298 0 920300 -325.8298 -325.8298 -0.69991843 -1.0468307 -0.68406347 -0.36886107 -325.8298 0 920400 -325.8298 -325.8298 -0.116293 -0.64392154 -0.17812321 0.47316577 -325.8298 0 920500 -325.8298 -325.8298 -0.00062229705 -0.0038506474 -0.0033222578 0.005306014 -325.8298 0 920600 -325.8298 -325.8298 -1.3688806e-05 0.00018164954 -0.00018729119 -3.5424773e-05 -325.8298 0 920700 -325.8298 -325.8298 2.3340298e-08 5.9599353e-07 -6.5902934e-07 1.3305671e-07 -325.8298 0 920767 -325.8298 -325.8298 -2.3046884e-08 -4.4306361e-08 -6.8739139e-10 -2.4146899e-08 -325.8298 0 Loop time of 1.27556 on 1 procs for 817 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.826654285 -325.82980453 -325.82980453 Force two-norm initial, final = 1.00868 7.13259e-11 Force max component initial, final = 0.917112 5.53682e-11 Final line search alpha, max atom move = 1 5.53682e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0544 | 1.0544 | 1.0544 | 0.0 | 82.66 Neigh | 0.050915 | 0.050915 | 0.050915 | 0.0 | 3.99 Comm | 0.0405 | 0.0405 | 0.0405 | 0.0 | 3.18 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.02 Modify | 0.0015817 | 0.0015817 | 0.0015817 | 0.0 | 0.12 Other | | 0.128 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 72 Dangerous builds = 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 : 920767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920767 -325.75305 -325.75305 101.89846 -210.28879 -37.614424 553.5986 -325.75305 0 920800 -325.7549 -325.7549 29.333597 22.9524 50.618867 14.429525 -325.7549 0 920900 -325.75502 -325.75502 5.3318462 7.7242007 5.8690862 2.4022517 -325.75502 0 921000 -325.75503 -325.75503 -0.21159242 0.28953475 -0.13825235 -0.78605965 -325.75503 0 921100 -325.75503 -325.75503 -0.26900459 -0.47629435 0.070237393 -0.4009568 -325.75503 0 921195 -325.75503 -325.75503 -0.0075169093 -0.0051873329 -0.00629746 -0.011065935 -325.75503 0 Loop time of 0.644654 on 1 procs for 428 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.753045673 -325.755025739 -325.755025739 Force two-norm initial, final = 0.767536 1.71974e-05 Force max component initial, final = 0.691728 1.38264e-05 Final line search alpha, max atom move = 1 1.38264e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51596 | 0.51596 | 0.51596 | 0.0 | 80.04 Neigh | 0.047323 | 0.047323 | 0.047323 | 0.0 | 7.34 Comm | 0.02315 | 0.02315 | 0.02315 | 0.0 | 3.59 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.13 Other | | 0.05729 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 67 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921195 -325.70305 -325.70305 58.43031 -154.26099 -32.805069 362.35698 -325.70305 0 921200 -325.70364 -325.70364 -41.619733 13.786197 -98.482343 -40.163054 -325.70364 0 921300 -325.70387 -325.70387 -1.0779028 -0.50833456 0.35991584 -3.0852896 -325.70387 0 921400 -325.70387 -325.70387 -0.51405555 0.073809239 -0.75490333 -0.86107255 -325.70387 0 921500 -325.70387 -325.70387 0.16574041 0.11130785 0.76016318 -0.37424982 -325.70387 0 921600 -325.70387 -325.70387 -0.11234895 -0.12269118 -0.1464929 -0.06786276 -325.70387 0 921700 -325.70387 -325.70387 0.00014445253 -0.00062621194 0.0011237993 -6.4229749e-05 -325.70387 0 921766 -325.70387 -325.70387 3.0294997e-05 5.1163745e-05 5.0413855e-06 3.467986e-05 -325.70387 0 Loop time of 0.827405 on 1 procs for 571 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.703052075 -325.7038718 -325.7038718 Force two-norm initial, final = 0.511927 8.39099e-08 Force max component initial, final = 0.452854 6.3952e-08 Final line search alpha, max atom move = 1 6.3952e-08 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6861 | 0.6861 | 0.6861 | 0.0 | 82.92 Neigh | 0.035264 | 0.035264 | 0.035264 | 0.0 | 4.26 Comm | 0.028521 | 0.028521 | 0.028521 | 0.0 | 3.45 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.13 Other | | 0.07625 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 50 Dangerous builds = 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 : 921766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921766 -325.67611 -325.67611 49.434869 -67.358356 -7.6387055 223.30167 -325.67611 0 921800 -325.67638 -325.67638 3.4867157 7.5000733 1.3782494 1.5818245 -325.67638 0 921900 -325.67639 -325.67639 1.7533774 4.3031158 1.2853623 -0.32834593 -325.67639 0 922000 -325.6764 -325.6764 -0.07110128 0.91350879 -0.91642393 -0.21038871 -325.6764 0 922100 -325.6764 -325.6764 -0.070155203 -0.081378656 -0.11908541 -0.010001542 -325.6764 0 922200 -325.6764 -325.6764 -0.0030923521 -0.014508628 -0.014493779 0.019725351 -325.6764 0 922228 -325.6764 -325.6764 -0.00073611049 0.00050631113 -0.0047360818 0.0020214392 -325.6764 0 Loop time of 0.668195 on 1 procs for 462 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.676107266 -325.676395182 -325.676395182 Force two-norm initial, final = 0.301554 6.52606e-06 Force max component initial, final = 0.279097 5.91979e-06 Final line search alpha, max atom move = 1 5.91979e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.556 | 0.556 | 0.556 | 0.0 | 83.21 Neigh | 0.026777 | 0.026777 | 0.026777 | 0.0 | 4.01 Comm | 0.022804 | 0.022804 | 0.022804 | 0.0 | 3.41 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.13 Other | | 0.06159 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922228 -325.67262 -325.67262 6.7534385 -6.6067678 -3.6732935 30.540377 -325.67262 0 922300 -325.67264 -325.67264 -0.047406322 0.06986655 0.47869772 -0.69078324 -325.67264 0 922400 -325.67264 -325.67264 -0.099032318 -0.23444967 0.019182673 -0.081829956 -325.67264 0 922500 -325.67264 -325.67264 -0.019617764 -0.06325769 0.018310165 -0.013905768 -325.67264 0 922600 -325.67264 -325.67264 -0.0017050447 0.0061182712 -0.0083371216 -0.0028962836 -325.67264 0 922606 -325.67264 -325.67264 -9.1699845e-05 -9.7329812e-05 -7.5738435e-05 -0.00010203129 -325.67264 0 Loop time of 0.531723 on 1 procs for 378 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.672615858 -325.672636861 -325.672636861 Force two-norm initial, final = 0.0444134 7.8488e-07 Force max component initial, final = 0.038174 1.48077e-07 Final line search alpha, max atom move = 1 1.48077e-07 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45695 | 0.45695 | 0.45695 | 0.0 | 85.94 Neigh | 0.0057049 | 0.0057049 | 0.0057049 | 0.0 | 1.07 Comm | 0.017417 | 0.017417 | 0.017417 | 0.0 | 3.28 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.14 Other | | 0.05077 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922606 -325.69246 -325.69246 -35.393647 53.477701 0.16681965 -159.82546 -325.69246 0 922700 -325.69261 -325.69261 1.2013753 1.8617567 1.0451298 0.69723944 -325.69261 0 922800 -325.69262 -325.69262 -0.11470777 -0.37293455 -0.069751914 0.098563146 -325.69262 0 922900 -325.69262 -325.69262 -0.35949521 -0.14608789 -0.42160683 -0.5107909 -325.69262 0 922925 -325.69262 -325.69262 0.029842856 0.041015973 0.026666421 0.021846173 -325.69262 0 Loop time of 0.48207 on 1 procs for 319 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.69245918 -325.692616903 -325.692616903 Force two-norm initial, final = 0.217955 8.63893e-05 Force max component initial, final = 0.199776 5.12646e-05 Final line search alpha, max atom move = 1 5.12646e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38837 | 0.38837 | 0.38837 | 0.0 | 80.56 Neigh | 0.033035 | 0.033035 | 0.033035 | 0.0 | 6.85 Comm | 0.01703 | 0.01703 | 0.01703 | 0.0 | 3.53 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.13 Other | | 0.04291 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 922925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922925 -325.73549 -325.73549 -76.428224 111.24689 4.4736756 -345.00524 -325.73549 0 923000 -325.73616 -325.73616 2.5378644 -3.4969913 7.7210492 3.3895353 -325.73616 0 923100 -325.73617 -325.73617 -0.17533651 1.366498 -0.36649294 -1.5260146 -325.73617 0 923200 -325.73617 -325.73617 0.83441804 0.034379054 2.0190425 0.44983258 -325.73617 0 923300 -325.73617 -325.73617 0.57946054 0.022790037 0.70653121 1.0090604 -325.73617 0 923400 -325.73617 -325.73617 0.15061221 0.23930543 0.47786294 -0.26533174 -325.73617 0 923500 -325.73617 -325.73617 0.0051159526 0.0028351672 0.017800765 -0.0052880745 -325.73617 0 923600 -325.73617 -325.73617 0.0031190158 0.0055763189 0.0029940315 0.0007866969 -325.73617 0 923700 -325.73617 -325.73617 -0.00046398048 -0.0006616564 -0.00040388834 -0.0003263967 -325.73617 0 923724 -325.73617 -325.73617 5.9585873e-08 -2.6580971e-06 2.2757999e-06 5.6105486e-07 -325.73617 0 Loop time of 1.18908 on 1 procs for 799 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 = -325.735488337 -325.736174132 -325.736174132 Force two-norm initial, final = 0.467739 4.78379e-09 Force max component initial, final = 0.431222 3.32181e-09 Final line search alpha, max atom move = 1 3.32181e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97929 | 0.97929 | 0.97929 | 0.0 | 82.36 Neigh | 0.060476 | 0.060476 | 0.060476 | 0.0 | 5.09 Comm | 0.040633 | 0.040633 | 0.040633 | 0.0 | 3.42 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.02 Modify | 0.0015512 | 0.0015512 | 0.0015512 | 0.0 | 0.13 Other | | 0.1069 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923724 -325.80208 -325.80208 -83.72198 205.79884 15.512773 -472.47755 -325.80208 0 923800 -325.80347 -325.80347 3.8127587 -1.0584283 5.1427622 7.3539422 -325.80347 0 923900 -325.80349 -325.80349 2.1699523 0.15902211 5.8499236 0.50091128 -325.80349 0 924000 -325.8035 -325.8035 0.21342678 1.3369259 -0.18494502 -0.51170052 -325.8035 0 924100 -325.8035 -325.8035 -0.0048447741 0.0055232845 0.018104885 -0.038162491 -325.8035 0 924200 -325.8035 -325.8035 -0.0003727922 -0.00075394862 -4.1080595e-05 -0.00032334738 -325.8035 0 924300 -325.8035 -325.8035 -2.29783e-05 -0.00011747611 -6.5130748e-05 0.00011367196 -325.8035 0 924400 -325.8035 -325.8035 -1.2220752e-06 -5.4009763e-08 -3.2746683e-06 -3.3754767e-07 -325.8035 0 924500 -325.8035 -325.8035 1.229095e-08 1.6178991e-09 7.2069254e-09 2.8048027e-08 -325.8035 0 924544 -325.8035 -325.8035 2.8554139e-09 1.0509042e-08 -1.3348556e-08 1.1405756e-08 -325.8035 0 Loop time of 1.20176 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.802081177 -325.803495337 -325.803495337 Force two-norm initial, final = 0.666534 2.67253e-11 Force max component initial, final = 0.590484 1.6681e-11 Final line search alpha, max atom move = 1 1.6681e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9956 | 0.9956 | 0.9956 | 0.0 | 82.85 Neigh | 0.052558 | 0.052558 | 0.052558 | 0.0 | 4.37 Comm | 0.041325 | 0.041325 | 0.041325 | 0.0 | 3.44 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.02 Modify | 0.0015929 | 0.0015929 | 0.0015929 | 0.0 | 0.13 Other | | 0.1104 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 74 Dangerous builds = 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 : 924544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924544 -325.89135 -325.89135 -122.46393 251.18092 22.052634 -640.62533 -325.89135 0 924600 -325.89386 -325.89386 31.372018 -16.007788 81.281061 28.842781 -325.89386 0 924700 -325.89394 -325.89394 -0.44078027 1.060449 -1.9445898 -0.43820001 -325.89394 0 924800 -325.89394 -325.89394 -0.93903899 2.1187264 -4.5065642 -0.42927919 -325.89394 0 924900 -325.89395 -325.89395 -0.011866001 -0.019038049 -0.052161884 0.035601929 -325.89395 0 925000 -325.89395 -325.89395 0.0062136969 -0.029513671 0.065680689 -0.017525927 -325.89395 0 925086 -325.89395 -325.89395 0.0015382058 0.0025188826 -0.0078205251 0.0099162598 -325.89395 0 Loop time of 0.816838 on 1 procs for 542 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 = -325.891346546 -325.893945447 -325.893945447 Force two-norm initial, final = 0.889774 3.86574e-05 Force max component initial, final = 0.800521 1.23922e-05 Final line search alpha, max atom move = 1 1.23922e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6526 | 0.6526 | 0.6526 | 0.0 | 79.89 Neigh | 0.061917 | 0.061917 | 0.061917 | 0.0 | 7.58 Comm | 0.029146 | 0.029146 | 0.029146 | 0.0 | 3.57 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.13 Other | | 0.07201 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925086 -326.0027 -326.0027 -158.91015 290.58664 27.791209 -795.1083 -326.0027 0 925100 -326.00589 -326.00589 45.810536 110.47263 -6.4772296 33.436209 -326.00589 0 925200 -326.00663 -326.00663 -5.4995369 -7.4462943 2.0188983 -11.071215 -326.00663 0 925300 -326.00666 -326.00666 -0.38234808 -1.2138282 -1.1518672 1.2186511 -326.00666 0 925400 -326.00666 -326.00666 1.7381185 0.23416493 0.44427867 4.5359119 -326.00666 0 925500 -326.00666 -326.00666 0.099027241 0.34121 0.43853518 -0.48266345 -326.00666 0 925600 -326.00666 -326.00666 0.11593307 0.10008496 0.22179029 0.025923959 -326.00666 0 925700 -326.00666 -326.00666 0.0046710809 -0.0031041171 -0.0060540509 0.023171411 -326.00666 0 925800 -326.00666 -326.00666 1.0453146e-05 0.0001889101 0.00031942344 -0.0004769741 -326.00666 0 925900 -326.00666 -326.00666 2.2822397e-08 -7.9315322e-09 3.4874677e-08 4.1524046e-08 -326.00666 0 925971 -326.00666 -326.00666 3.25997e-09 6.5160447e-09 9.1056173e-09 -5.8417522e-09 -326.00666 0 Loop time of 1.30817 on 1 procs for 885 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.002699047 -326.006660125 -326.006660125 Force two-norm initial, final = 1.09423 1.84886e-11 Force max component initial, final = 0.993375 1.13743e-11 Final line search alpha, max atom move = 1 1.13743e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0651 | 1.0651 | 1.0651 | 0.0 | 81.42 Neigh | 0.07755 | 0.07755 | 0.07755 | 0.0 | 5.93 Comm | 0.04587 | 0.04587 | 0.04587 | 0.0 | 3.51 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0016949 | 0.0016949 | 0.0016949 | 0.0 | 0.13 Other | | 0.1177 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925971 -326.13387 -326.13387 -173.21319 348.55012 50.251953 -918.44164 -326.13387 0 926000 -326.13883 -326.13883 24.539589 59.658869 7.4309673 6.5289311 -326.13883 0 926100 -326.13926 -326.13926 -5.3918781 -4.6607323 -7.338215 -4.1766872 -326.13926 0 926200 -326.13927 -326.13927 0.89838213 -1.2748238 1.9946888 1.9752814 -326.13927 0 926300 -326.13927 -326.13927 -0.05338559 0.28654109 -0.89414037 0.44744252 -326.13927 0 926400 -326.13927 -326.13927 0.066512756 0.13747081 0.11231926 -0.050251799 -326.13927 0 926500 -326.13927 -326.13927 -0.026262454 -0.036044589 -0.041367151 -0.0013756241 -326.13927 0 926600 -326.13927 -326.13927 -2.2646712e-05 -2.9302498e-05 2.6639611e-05 -6.527725e-05 -326.13927 0 926700 -326.13927 -326.13927 -6.516148e-08 1.3641704e-06 -1.8085452e-07 -1.3788003e-06 -326.13927 0 926793 -326.13927 -326.13927 -2.2082611e-09 -2.5182193e-09 -3.9651729e-09 -1.4139105e-10 -326.13927 0 Loop time of 1.20125 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.133873157 -326.139269501 -326.139269501 Force two-norm initial, final = 1.27012 1.00806e-11 Force max component initial, final = 1.14719 4.95183e-12 Final line search alpha, max atom move = 1 4.95183e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98928 | 0.98928 | 0.98928 | 0.0 | 82.35 Neigh | 0.059261 | 0.059261 | 0.059261 | 0.0 | 4.93 Comm | 0.041515 | 0.041515 | 0.041515 | 0.0 | 3.46 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0.0015864 | 0.0015864 | 0.0015864 | 0.0 | 0.13 Other | | 0.1094 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926793 -326.28222 -326.28222 -232.88888 310.50492 62.611138 -1071.7827 -326.28222 0 926800 -326.28703 -326.28703 83.774058 79.485082 38.018655 133.81843 -326.28703 0 926900 -326.28935 -326.28935 1.0830947 3.1934607 9.4088564 -9.3530329 -326.28935 0 927000 -326.28936 -326.28936 1.1435024 0.47696293 1.2546551 1.6988891 -326.28936 0 927100 -326.28936 -326.28936 0.14499454 0.014873726 0.12917927 0.29093062 -326.28936 0 927200 -326.28936 -326.28936 -0.00082657939 0.00017818637 0.0013981919 -0.0040561164 -326.28936 0 927272 -326.28936 -326.28936 -0.00013786743 0.00062343701 -0.00062515401 -0.0004118853 -326.28936 0 Loop time of 0.711533 on 1 procs for 479 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.282220662 -326.289359803 -326.289359803 Force two-norm initial, final = 1.44228 1.22376e-06 Force max component initial, final = 1.33837 7.80452e-07 Final line search alpha, max atom move = 1 7.80452e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58152 | 0.58152 | 0.58152 | 0.0 | 81.73 Neigh | 0.039513 | 0.039513 | 0.039513 | 0.0 | 5.55 Comm | 0.02509 | 0.02509 | 0.02509 | 0.0 | 3.53 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.03 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.13 Other | | 0.0643 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 927272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927272 -326.44259 -326.44259 -264.4684 274.29855 74.774446 -1142.4782 -326.44259 0 927300 -326.4503 -326.4503 -40.375352 -19.542199 -17.206379 -84.377478 -326.4503 0 927400 -326.4509 -326.4509 -2.4124183 -9.5516256 -7.2293052 9.543676 -326.4509 0 927500 -326.45093 -326.45093 -2.4513844 -1.4832126 -2.9516555 -2.9192851 -326.45093 0 927600 -326.45094 -326.45094 0.15613773 2.4556223 -0.22996197 -1.7572471 -326.45094 0 927700 -326.45094 -326.45094 0.14047099 -0.073102362 0.27565597 0.21885935 -326.45094 0 927800 -326.45094 -326.45094 0.042556503 0.035935164 -0.26953501 0.36126935 -326.45094 0 927900 -326.45094 -326.45094 0.00028567869 0.0010408705 -0.00035139056 0.00016755617 -326.45094 0 927924 -326.45094 -326.45094 0.00039755561 0.00074353297 0.00035378606 9.5347802e-05 -326.45094 0 Loop time of 1.05376 on 1 procs for 652 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.442592762 -326.450936605 -326.450936605 Force two-norm initial, final = 1.52128 1.39037e-06 Force max component initial, final = 1.42619 9.27653e-07 Final line search alpha, max atom move = 1 9.27653e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78469 | 0.78469 | 0.78469 | 0.0 | 74.47 Neigh | 0.13985 | 0.13985 | 0.13985 | 0.0 | 13.27 Comm | 0.040735 | 0.040735 | 0.040735 | 0.0 | 3.87 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.0012734 | 0.0012734 | 0.0012734 | 0.0 | 0.12 Other | | 0.08702 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 200 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927924 -326.60914 -326.60914 -252.61935 286.8463 110.79972 -1155.5041 -326.60914 0 928000 -326.61783 -326.61783 -42.385978 15.133584 -58.756706 -83.534814 -326.61783 0 928100 -326.61819 -326.61819 -1.0556274 -2.0523276 8.6982964 -9.812851 -326.61819 0 928200 -326.6182 -326.6182 -1.7229326 0.19385809 -2.3487011 -3.0139549 -326.6182 0 928300 -326.6182 -326.6182 1.0398245 0.93093023 1.9509438 0.2375993 -326.6182 0 928400 -326.6182 -326.6182 -0.0062881616 0.0010522356 0.02273507 -0.04265179 -326.6182 0 928490 -326.6182 -326.6182 -0.0091547463 -0.00072961651 -0.0068980257 -0.019836597 -326.6182 0 Loop time of 0.878601 on 1 procs for 566 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.609138096 -326.618204477 -326.618204477 Force two-norm initial, final = 1.54553 5.01559e-05 Force max component initial, final = 1.44194 2.47583e-05 Final line search alpha, max atom move = 1 2.47583e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68204 | 0.68204 | 0.68204 | 0.0 | 77.63 Neigh | 0.087082 | 0.087082 | 0.087082 | 0.0 | 9.91 Comm | 0.032631 | 0.032631 | 0.032631 | 0.0 | 3.71 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.12 Other | | 0.07561 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 124 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928490 -326.77635 -326.77635 -250.02604 233.29459 145.9505 -1129.3232 -326.77635 0 928500 -326.78281 -326.78281 -99.613676 420.6806 -441.26069 -278.26094 -326.78281 0 928600 -326.7852 -326.7852 -2.2947344 -3.5979016 0.94507689 -4.2313786 -326.7852 0 928700 -326.78523 -326.78523 -0.29958241 -0.81485586 -0.51957926 0.4356879 -326.78523 0 928800 -326.78523 -326.78523 -0.77707558 -0.79811383 -1.0160671 -0.51704585 -326.78523 0 928900 -326.78523 -326.78523 2.0039537 2.0456143 4.2297727 -0.26352601 -326.78523 0 929000 -326.78523 -326.78523 -0.007873839 -0.021624897 0.051862021 -0.053858641 -326.78523 0 929021 -326.78523 -326.78523 0.0036851961 -0.034721536 -0.0068355089 0.052612633 -326.78523 0 Loop time of 0.820893 on 1 procs for 531 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.776346829 -326.785234513 -326.785234513 Force two-norm initial, final = 1.5036 8.87402e-05 Force max component initial, final = 1.40875 6.56435e-05 Final line search alpha, max atom move = 1 6.56435e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64479 | 0.64479 | 0.64479 | 0.0 | 78.55 Neigh | 0.073654 | 0.073654 | 0.073654 | 0.0 | 8.97 Comm | 0.030036 | 0.030036 | 0.030036 | 0.0 | 3.66 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.03 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.13 Other | | 0.0711 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4327 ave 4327 max 4327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 105 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929021 -326.93569 -326.93569 -320.21174 -17.689927 172.49494 -1115.4402 -326.93569 0 929100 -326.94367 -326.94367 -31.441644 3.9335828 -30.22011 -68.038404 -326.94367 0 929200 -326.94388 -326.94388 -5.7231304 -2.724632 -6.4599345 -7.9848246 -326.94388 0 929300 -326.94389 -326.94389 0.87029124 2.6558996 -1.7864107 1.7413849 -326.94389 0 929400 -326.94389 -326.94389 -0.94797472 -0.90128454 -0.48692983 -1.4557098 -326.94389 0 929500 -326.94389 -326.94389 -0.66460412 -0.47648829 -0.18192929 -1.3353948 -326.94389 0 929600 -326.94389 -326.94389 -0.51190485 -0.4102521 -0.71665258 -0.40880988 -326.94389 0 929700 -326.94389 -326.94389 -0.3809144 -0.47519066 -0.89723423 0.2296817 -326.94389 0 929800 -326.94389 -326.94389 0.075283512 0.077247613 -0.074118769 0.22272169 -326.94389 0 929900 -326.94389 -326.94389 0.0016265973 -0.0049352154 0.0062567737 0.0035582336 -326.94389 0 930000 -326.94389 -326.94389 0.00021355568 0.0022971385 0.00041900297 -0.0020754745 -326.94389 0 930012 -326.94389 -326.94389 0.0017822911 0.010932038 0.0067042494 -0.012289414 -326.94389 0 Loop time of 1.46116 on 1 procs for 991 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.935692718 -326.943889172 -326.943889172 Force two-norm initial, final = 1.45887 2.2251e-05 Force max component initial, final = 1.39095 1.53271e-05 Final line search alpha, max atom move = 1 1.53271e-05 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1952 | 1.1952 | 1.1952 | 0.0 | 81.80 Neigh | 0.080926 | 0.080926 | 0.080926 | 0.0 | 5.54 Comm | 0.050923 | 0.050923 | 0.050923 | 0.0 | 3.49 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.02 Modify | 0.0019131 | 0.0019131 | 0.0019131 | 0.0 | 0.13 Other | | 0.1319 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930012 -327.07681 -327.07681 -289.74686 -119.87641 218.16524 -967.52942 -327.07681 0 930100 -327.08295 -327.08295 -4.753991 -8.1530491 -0.87182611 -5.2370978 -327.08295 0 930200 -327.08308 -327.08308 0.51879721 9.560794 -0.7427959 -7.2616065 -327.08308 0 930300 -327.08308 -327.08308 1.0553224 1.7552547 2.9322134 -1.521501 -327.08308 0 930400 -327.08308 -327.08308 0.18883223 0.60550411 0.76129898 -0.80030641 -327.08308 0 930500 -327.08308 -327.08308 0.25328018 0.54107523 0.19616072 0.022604594 -327.08308 0 930511 -327.08308 -327.08308 0.010757791 0.014993661 0.013982276 0.0032974345 -327.08308 0 Loop time of 0.78361 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.076813589 -327.083080445 -327.083080445 Force two-norm initial, final = 1.2894 7.00233e-05 Force max component initial, final = 1.20606 1.86839e-05 Final line search alpha, max atom move = 1 1.86839e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60301 | 0.60301 | 0.60301 | 0.0 | 76.95 Neigh | 0.082742 | 0.082742 | 0.082742 | 0.0 | 10.56 Comm | 0.029625 | 0.029625 | 0.029625 | 0.0 | 3.78 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.12 Other | | 0.06712 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930511 -327.18741 -327.18741 -173.24126 -105.33149 282.33228 -696.72456 -327.18741 0 930600 -327.19084 -327.19084 -0.55853548 -2.7036596 1.4337794 -0.40572627 -327.19084 0 930700 -327.19088 -327.19088 1.8100571 7.6901362 -1.2778319 -0.98213289 -327.19088 0 930800 -327.19088 -327.19088 -0.67298036 0.068311767 -1.3494424 -0.73781044 -327.19088 0 930900 -327.19088 -327.19088 0.31529937 0.50940302 -0.1094456 0.54594069 -327.19088 0 931000 -327.19088 -327.19088 0.025141923 -0.036396081 -0.015732442 0.12755429 -327.19088 0 931100 -327.19088 -327.19088 -7.642515e-06 0.00041721497 0.00010477557 -0.00054491809 -327.19088 0 931141 -327.19088 -327.19088 2.2611524e-06 -0.00043318977 -0.00011894908 0.00055892231 -327.19088 0 Loop time of 0.935057 on 1 procs for 630 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.187405119 -327.190883346 -327.190883346 Force two-norm initial, final = 0.97919 9.7679e-07 Force max component initial, final = 0.868214 6.96601e-07 Final line search alpha, max atom move = 1 6.96601e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76211 | 0.76211 | 0.76211 | 0.0 | 81.50 Neigh | 0.054705 | 0.054705 | 0.054705 | 0.0 | 5.85 Comm | 0.032881 | 0.032881 | 0.032881 | 0.0 | 3.52 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.13 Other | | 0.08393 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931141 -327.2581 -327.2581 -128.17034 -233.0561 298.42493 -449.87984 -327.2581 0 931200 -327.25956 -327.25956 5.1387114 17.985191 -4.2150138 1.6459567 -327.25956 0 931300 -327.2596 -327.2596 5.1095021 10.400177 0.0045443297 4.9237853 -327.2596 0 931400 -327.25962 -327.25962 -0.1038202 0.78967224 -13.793384 12.692252 -327.25962 0 931500 -327.25962 -327.25962 -3.3603357 -2.8230339 -2.6966549 -4.5613182 -327.25962 0 931600 -327.25962 -327.25962 -0.0012306242 0.00924255 -4.2716599e-05 -0.012891706 -327.25962 0 931700 -327.25962 -327.25962 1.0068686e-05 -9.7646192e-05 0.00021923457 -9.1382325e-05 -327.25962 0 931800 -327.25962 -327.25962 1.0023155e-06 -3.0122587e-06 2.3500052e-06 3.6692e-06 -327.25962 0 931872 -327.25962 -327.25962 1.2843017e-08 2.4391124e-07 -1.8099044e-07 -2.4391748e-08 -327.25962 0 Loop time of 1.07954 on 1 procs for 731 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.258103488 -327.25962428 -327.25962428 Force two-norm initial, final = 0.75111 8.40394e-10 Force max component initial, final = 0.560507 3.0389e-10 Final line search alpha, max atom move = 1 3.0389e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88455 | 0.88455 | 0.88455 | 0.0 | 81.94 Neigh | 0.058236 | 0.058236 | 0.058236 | 0.0 | 5.39 Comm | 0.03763 | 0.03763 | 0.03763 | 0.0 | 3.49 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0013943 | 0.0013943 | 0.0013943 | 0.0 | 0.13 Other | | 0.09752 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 82 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931872 -327.28814 -327.28814 -31.178764 -251.6971 333.26317 -175.10236 -327.28814 0 931900 -327.28846 -327.28846 -3.2402092 -4.1996324 -0.61720425 -4.903791 -327.28846 0 932000 -327.28848 -327.28848 -0.29954944 -0.34904694 -0.36073692 -0.18886447 -327.28848 0 932100 -327.28848 -327.28848 -0.18248349 -1.3808515 0.68382088 0.14958011 -327.28848 0 932200 -327.28848 -327.28848 0.033782258 0.00027904306 0.23896119 -0.13789346 -327.28848 0 932300 -327.28848 -327.28848 -0.020147247 -0.015367974 -0.018840221 -0.026233545 -327.28848 0 932378 -327.28848 -327.28848 -0.00010757182 -0.00027799943 -0.00024793665 0.00020322061 -327.28848 0 Loop time of 0.737569 on 1 procs for 506 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.288142523 -327.288480743 -327.288480743 Force two-norm initial, final = 0.568473 8.11107e-07 Force max component initial, final = 0.415159 3.46368e-07 Final line search alpha, max atom move = 1 3.46368e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60929 | 0.60929 | 0.60929 | 0.0 | 82.61 Neigh | 0.035048 | 0.035048 | 0.035048 | 0.0 | 4.75 Comm | 0.025258 | 0.025258 | 0.025258 | 0.0 | 3.42 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.13 Other | | 0.06687 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932378 -327.28054 -327.28054 11.123502 -414.36384 385.90598 61.828356 -327.28054 0 932400 -327.28074 -327.28074 -4.7957927 -16.418357 -14.342729 16.373708 -327.28074 0 932500 -327.28075 -327.28075 0.71434067 1.5961027 0.31862563 0.22829368 -327.28075 0 932600 -327.28075 -327.28075 -0.018829094 0.063707493 0.020684902 -0.14087968 -327.28075 0 932700 -327.28075 -327.28075 0.0011329525 -0.0095255249 -0.00011918509 0.013043568 -327.28075 0 932748 -327.28075 -327.28075 0.00059145289 0.00040145318 0.00051585702 0.00085704846 -327.28075 0 Loop time of 0.526379 on 1 procs for 370 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 = -327.280539996 -327.280746275 -327.280746275 Force two-norm initial, final = 0.710312 8.08331e-06 Force max component initial, final = 0.516172 1.39205e-06 Final line search alpha, max atom move = 1 1.39205e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44637 | 0.44637 | 0.44637 | 0.0 | 84.80 Neigh | 0.012711 | 0.012711 | 0.012711 | 0.0 | 2.41 Comm | 0.017469 | 0.017469 | 0.017469 | 0.0 | 3.32 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.13 Other | | 0.04903 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 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 : 932748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932748 -327.24211 -327.24211 62.101941 -460.93241 388.82915 258.40908 -327.24211 0 932800 -327.24273 -327.24273 -17.487314 -17.395536 -19.940122 -15.126282 -327.24273 0 932900 -327.24275 -327.24275 -1.2290424 -0.64164359 -0.85686394 -2.1886197 -327.24275 0 933000 -327.24275 -327.24275 -0.64969513 -0.42339027 -1.1290648 -0.39663034 -327.24275 0 933100 -327.24275 -327.24275 -0.36722659 -1.0595383 -0.51109646 0.46895501 -327.24275 0 933200 -327.24275 -327.24275 -0.068796811 -0.029020048 0.020956362 -0.19832675 -327.24275 0 933300 -327.24275 -327.24275 -0.0018572023 -0.0044917467 -0.0025403555 0.0014604953 -327.24275 0 933395 -327.24275 -327.24275 4.950883e-05 0.00016517092 3.9129598e-05 -5.5774028e-05 -327.24275 0 Loop time of 0.932173 on 1 procs for 647 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.242107818 -327.242751478 -327.242751478 Force two-norm initial, final = 0.822967 2.24523e-07 Force max component initial, final = 0.574189 2.05839e-07 Final line search alpha, max atom move = 1 2.05839e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78191 | 0.78191 | 0.78191 | 0.0 | 83.88 Neigh | 0.031106 | 0.031106 | 0.031106 | 0.0 | 3.34 Comm | 0.03157 | 0.03157 | 0.03157 | 0.0 | 3.39 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 0.13 Other | | 0.08618 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933395 -327.18324 -327.18324 97.505973 -471.85602 372.64512 391.72882 -327.18324 0 933400 -327.18409 -327.18409 6.1472709 -50.359102 77.282821 -8.481906 -327.18409 0 933500 -327.18443 -327.18443 -1.0430141 -1.2645018 -1.4939087 -0.37063174 -327.18443 0 933600 -327.18444 -327.18444 0.56749579 0.32688322 0.72148115 0.654123 -327.18444 0 933700 -327.18444 -327.18444 -0.11724699 -0.078710364 -0.19261614 -0.080414479 -327.18444 0 933800 -327.18444 -327.18444 0.0020865656 0.0025176638 0.0052693687 -0.0015273358 -327.18444 0 933900 -327.18444 -327.18444 -0.00011950535 0.00090617156 -0.00081211666 -0.00045257096 -327.18444 0 933997 -327.18444 -327.18444 -9.7862616e-06 -6.5108517e-06 -5.5373708e-06 -1.7310562e-05 -327.18444 0 Loop time of 0.889777 on 1 procs for 602 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.183237282 -327.184438558 -327.184438558 Force two-norm initial, final = 0.905481 4.12759e-08 Force max component initial, final = 0.587833 2.15634e-08 Final line search alpha, max atom move = 1 2.15634e-08 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73085 | 0.73085 | 0.73085 | 0.0 | 82.14 Neigh | 0.04661 | 0.04661 | 0.04661 | 0.0 | 5.24 Comm | 0.030739 | 0.030739 | 0.030739 | 0.0 | 3.45 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.13 Other | | 0.08025 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933997 -327.11449 -327.11449 116.16882 -449.63358 340.07517 458.06487 -327.11449 0 934000 -327.11478 -327.11478 -35.563167 -86.029156 -228.26589 207.60554 -327.11478 0 934100 -327.11601 -327.11601 0.41423351 1.9705357 1.0326586 -1.7604938 -327.11601 0 934200 -327.11601 -327.11601 0.57343075 0.94146067 -0.76810468 1.5469363 -327.11601 0 934300 -327.11601 -327.11601 0.058688207 0.015583799 0.23858623 -0.078105406 -327.11601 0 934400 -327.11601 -327.11601 -0.0045808557 0.043609637 -0.024253214 -0.03309899 -327.11601 0 934500 -327.11601 -327.11601 -0.0007856399 -0.0011705588 -0.001519592 0.00033323111 -327.11601 0 934540 -327.11601 -327.11601 3.4113671e-05 0.00016558567 6.4217102e-05 -0.00012746176 -327.11601 0 Loop time of 0.81236 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.114489805 -327.116013185 -327.116013185 Force two-norm initial, final = 0.920247 3.05517e-07 Force max component initial, final = 0.570708 2.06395e-07 Final line search alpha, max atom move = 1 2.06395e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65662 | 0.65662 | 0.65662 | 0.0 | 80.83 Neigh | 0.053768 | 0.053768 | 0.053768 | 0.0 | 6.62 Comm | 0.028626 | 0.028626 | 0.028626 | 0.0 | 3.52 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.13 Other | | 0.07214 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934540 -327.04507 -327.04507 119.39624 -399.95923 295.0935 463.05446 -327.04507 0 934600 -327.04654 -327.04654 0.073096113 -14.252194 -6.8013229 21.272805 -327.04654 0 934700 -327.04656 -327.04656 -0.0249515 0.13505901 -0.091159845 -0.11875366 -327.04656 0 934800 -327.04656 -327.04656 -0.0033776007 0.062227945 0.067478975 -0.13983972 -327.04656 0 934900 -327.04656 -327.04656 -0.018185283 -0.31687023 0.17722954 0.085084841 -327.04656 0 935000 -327.04656 -327.04656 -9.0751613e-05 0.00011419905 -0.00016277533 -0.00022367856 -327.04656 0 935100 -327.04656 -327.04656 -2.74668e-06 -1.4222651e-06 -5.605882e-06 -1.211893e-06 -327.04656 0 935163 -327.04656 -327.04656 -3.101268e-08 1.7509787e-07 2.720035e-07 -5.4013941e-07 -327.04656 0 Loop time of 0.911468 on 1 procs for 623 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.04506772 -327.046561763 -327.046561763 Force two-norm initial, final = 0.862836 1.43832e-09 Force max component initial, final = 0.576994 6.72988e-10 Final line search alpha, max atom move = 1 6.72988e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75333 | 0.75333 | 0.75333 | 0.0 | 82.65 Neigh | 0.042372 | 0.042372 | 0.042372 | 0.0 | 4.65 Comm | 0.031404 | 0.031404 | 0.031404 | 0.0 | 3.45 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.13 Other | | 0.08299 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935163 -326.98275 -326.98275 142.55909 -285.75728 284.18552 429.24902 -326.98275 0 935200 -326.98391 -326.98391 6.2786216 3.8996894 10.493714 4.4424612 -326.98391 0 935300 -326.98399 -326.98399 -7.6888894 -12.313778 -5.1217843 -5.6311063 -326.98399 0 935400 -326.984 -326.984 0.8666942 1.6076474 0.84292473 0.14951044 -326.984 0 935500 -326.984 -326.984 -0.058618542 -0.065591988 -0.0667388 -0.043524839 -326.984 0 935600 -326.984 -326.984 1.7164073e-05 0.00024076397 0.00014583628 -0.00033510803 -326.984 0 935700 -326.984 -326.984 -2.8837028e-08 1.2368431e-07 -2.3781752e-07 2.7622127e-08 -326.984 0 935702 -326.984 -326.984 -7.3911553e-08 -6.3994058e-08 -7.836497e-08 -7.9375632e-08 -326.984 0 Loop time of 0.79659 on 1 procs for 539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.982751864 -326.983996216 -326.983996216 Force two-norm initial, final = 0.749727 2.48868e-10 Force max component initial, final = 0.534937 9.89154e-11 Final line search alpha, max atom move = 1 9.89154e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64939 | 0.64939 | 0.64939 | 0.0 | 81.52 Neigh | 0.046531 | 0.046531 | 0.046531 | 0.0 | 5.84 Comm | 0.027883 | 0.027883 | 0.027883 | 0.0 | 3.50 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.13 Other | | 0.07158 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935702 -326.93364 -326.93364 120.49293 -215.41893 198.69919 378.19853 -326.93364 0 935800 -326.93448 -326.93448 -19.260724 -39.897754 -8.134716 -9.7497035 -326.93448 0 935900 -326.93448 -326.93448 -0.24207435 -0.4882476 0.011002356 -0.24897781 -326.93448 0 936000 -326.93448 -326.93448 -0.024965867 0.19283185 -0.10095674 -0.1667727 -326.93448 0 936100 -326.93448 -326.93448 -0.071537544 -0.022817105 -0.069516494 -0.12227903 -326.93448 0 936200 -326.93448 -326.93448 0.00018041698 0.0027760342 0.00085601443 -0.0030907977 -326.93448 0 936300 -326.93448 -326.93448 1.2238927e-07 4.1886887e-07 -1.261702e-06 1.2100009e-06 -326.93448 0 936388 -326.93448 -326.93448 8.658386e-08 9.973264e-08 9.6799601e-08 6.3219338e-08 -326.93448 0 Loop time of 1.00115 on 1 procs for 686 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 = -326.933640017 -326.934482181 -326.934482181 Force two-norm initial, final = 0.608737 3.04067e-10 Force max component initial, final = 0.471387 1.2434e-10 Final line search alpha, max atom move = 1 1.2434e-10 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82697 | 0.82697 | 0.82697 | 0.0 | 82.60 Neigh | 0.046659 | 0.046659 | 0.046659 | 0.0 | 4.66 Comm | 0.034556 | 0.034556 | 0.034556 | 0.0 | 3.45 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.001332 | 0.001332 | 0.001332 | 0.0 | 0.13 Other | | 0.09147 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 936388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936388 -326.90079 -326.90079 75.929267 -150.18065 118.86203 259.10642 -326.90079 0 936400 -326.90109 -326.90109 -14.729304 -21.099334 -1.6010316 -21.487545 -326.90109 0 936500 -326.90119 -326.90119 1.7150215 0.44738018 4.9357106 -0.23802615 -326.90119 0 936600 -326.9012 -326.9012 0.098107139 0.3042069 0.38727756 -0.39716304 -326.9012 0 936700 -326.9012 -326.9012 0.052996006 0.12025449 0.015539777 0.023193746 -326.9012 0 936800 -326.9012 -326.9012 -0.0027859039 -0.0093663454 -0.00014206731 0.0011507011 -326.9012 0 936843 -326.9012 -326.9012 -2.145445e-05 -1.8536777e-05 -1.2201543e-05 -3.3625031e-05 -326.9012 0 Loop time of 0.668822 on 1 procs for 455 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.900793463 -326.901196152 -326.901196152 Force two-norm initial, final = 0.409849 5.45336e-08 Force max component initial, final = 0.322992 4.19142e-08 Final line search alpha, max atom move = 1 4.19142e-08 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54732 | 0.54732 | 0.54732 | 0.0 | 81.83 Neigh | 0.036636 | 0.036636 | 0.036636 | 0.0 | 5.48 Comm | 0.023231 | 0.023231 | 0.023231 | 0.0 | 3.47 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.13 Other | | 0.06065 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 52 Dangerous builds = 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 : 936843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936843 -326.88685 -326.88685 43.041353 -75.499196 107.59277 97.030488 -326.88685 0 936900 -326.88691 -326.88691 -1.1768074 -0.95121258 -1.0646897 -1.5145199 -326.88691 0 937000 -326.88692 -326.88692 0.15693987 0.30906423 0.1317365 0.030018867 -326.88692 0 937100 -326.88692 -326.88692 0.12428389 0.0069146611 0.27408969 0.09184732 -326.88692 0 937200 -326.88692 -326.88692 0.0014229693 -0.012955239 0.0040847403 0.013139406 -326.88692 0 937300 -326.88692 -326.88692 -5.1460902e-05 -2.5505904e-05 -0.00098726365 0.00085838685 -326.88692 0 937400 -326.88692 -326.88692 4.2379865e-05 0.00042456924 0.00060615952 -0.00090358916 -326.88692 0 937500 -326.88692 -326.88692 -1.9090212e-06 -5.76935e-06 -4.3933029e-06 4.4355893e-06 -326.88692 0 937572 -326.88692 -326.88692 1.5951519e-08 1.9644641e-07 1.9445142e-07 -3.4304327e-07 -326.88692 0 Loop time of 1.02462 on 1 procs for 729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.886845197 -326.886915175 -326.886915175 Force two-norm initial, final = 0.20668 7.24601e-10 Force max component initial, final = 0.134132 4.27661e-10 Final line search alpha, max atom move = 1 4.27661e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8741 | 0.8741 | 0.8741 | 0.0 | 85.31 Neigh | 0.01837 | 0.01837 | 0.01837 | 0.0 | 1.79 Comm | 0.03371 | 0.03371 | 0.03371 | 0.0 | 3.29 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0013804 | 0.0013804 | 0.0013804 | 0.0 | 0.13 Other | | 0.09688 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 26 Dangerous builds = 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 : 937572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937572 -326.89176 -326.89176 27.547818 95.96046 -23.745354 10.428347 -326.89176 0 937600 -326.89177 -326.89177 0.3968417 2.0652257 -0.39850773 -0.47619288 -326.89177 0 937700 -326.89177 -326.89177 0.12493439 0.092688524 0.11607776 0.16603689 -326.89177 0 937749 -326.89177 -326.89177 0.050887674 0.037079845 0.019822585 0.095760592 -326.89177 0 Loop time of 0.245878 on 1 procs for 177 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 = -326.891757736 -326.891768535 -326.891768535 Force two-norm initial, final = 0.124918 0.000131472 Force max component initial, final = 0.119636 0.000119389 Final line search alpha, max atom move = 1 0.000119389 Iterations, force evaluations = 177 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21264 | 0.21264 | 0.21264 | 0.0 | 86.48 Neigh | 0.0013981 | 0.0013981 | 0.0013981 | 0.0 | 0.57 Comm | 0.0079401 | 0.0079401 | 0.0079401 | 0.0 | 3.23 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.02 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.14 Other | | 0.02352 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937749 -326.91634 -326.91634 -6.5513782 187.71028 -90.302713 -117.0617 -326.91634 0 937800 -326.91651 -326.91651 -7.4826831 -2.0289864 1.1787111 -21.597774 -326.91651 0 937900 -326.91652 -326.91652 0.74712337 3.1721535 -0.49354413 -0.43723927 -326.91652 0 938000 -326.91652 -326.91652 0.15142056 0.25718832 0.38396937 -0.186896 -326.91652 0 938100 -326.91652 -326.91652 -0.062332168 -0.069930364 -0.083372383 -0.033693756 -326.91652 0 938200 -326.91652 -326.91652 0.01864131 0.048154149 0.043602672 -0.035832892 -326.91652 0 938300 -326.91652 -326.91652 -0.00012566655 0.001707783 0.0026254796 -0.0047102622 -326.91652 0 938329 -326.91652 -326.91652 0.00013063775 0.00068963231 -0.00043701066 0.0001392916 -326.91652 0 Loop time of 0.840615 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.916341516 -326.916521764 -326.916521764 Force two-norm initial, final = 0.30378 4.21166e-06 Force max component initial, final = 0.234028 9.87339e-07 Final line search alpha, max atom move = 1 9.87339e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69578 | 0.69578 | 0.69578 | 0.0 | 82.77 Neigh | 0.036534 | 0.036534 | 0.036534 | 0.0 | 4.35 Comm | 0.029054 | 0.029054 | 0.029054 | 0.0 | 3.46 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.13 Other | | 0.07794 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 52 Dangerous builds = 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 : 938329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938329 -326.95771 -326.95771 -68.588448 216.02619 -143.42253 -278.369 -326.95771 0 938400 -326.95825 -326.95825 1.2123784 5.0938969 -0.13136951 -1.3253922 -326.95825 0 938500 -326.95826 -326.95826 1.0810048 0.92269613 1.9889579 0.33136025 -326.95826 0 938600 -326.95826 -326.95826 -0.19092931 0.4322309 0.018315749 -1.0233346 -326.95826 0 938700 -326.95826 -326.95826 -0.32181415 -0.42712309 -0.38119804 -0.15712131 -326.95826 0 938800 -326.95826 -326.95826 0.040480445 -0.05062957 -0.079092585 0.25116349 -326.95826 0 938900 -326.95826 -326.95826 -0.0045718113 -0.020506906 -0.0095065816 0.016298054 -326.95826 0 939000 -326.95826 -326.95826 -0.00024451757 -0.00027183792 -0.00024409539 -0.00021761939 -326.95826 0 939100 -326.95826 -326.95826 -0.00011653035 -0.00012848575 -0.00011660882 -0.00010449649 -326.95826 0 939180 -326.95826 -326.95826 2.8091109e-08 6.0264933e-08 9.6482971e-08 -7.2474577e-08 -326.95826 0 Loop time of 1.22709 on 1 procs for 851 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.957707259 -326.958263793 -326.958263793 Force two-norm initial, final = 0.485095 1.69105e-10 Force max component initial, final = 0.347053 1.20289e-10 Final line search alpha, max atom move = 1 1.20289e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0214 | 1.0214 | 1.0214 | 0.0 | 83.24 Neigh | 0.048012 | 0.048012 | 0.048012 | 0.0 | 3.91 Comm | 0.042148 | 0.042148 | 0.042148 | 0.0 | 3.43 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.02 Modify | 0.0016263 | 0.0016263 | 0.0016263 | 0.0 | 0.13 Other | | 0.1136 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939180 -327.01276 -327.01276 -107.71601 265.95667 -214.96407 -374.14064 -327.01276 0 939200 -327.01365 -327.01365 -8.6638447 -12.460829 -1.0657629 -12.464943 -327.01365 0 939300 -327.01377 -327.01377 0.11297399 0.28470899 -0.14660353 0.20081653 -327.01377 0 939400 -327.01377 -327.01377 -0.10548267 -0.15060899 -0.018165856 -0.14767317 -327.01377 0 939500 -327.01377 -327.01377 -0.019527617 0.17271554 -0.18735163 -0.043946765 -327.01377 0 939600 -327.01377 -327.01377 0.00054006479 -0.0082922022 0.0089882754 0.00092412116 -327.01377 0 939615 -327.01377 -327.01377 -0.0008060698 -0.001510319 -0.0017835702 0.00087567978 -327.01377 0 Loop time of 0.642992 on 1 procs for 435 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.012758843 -327.013767012 -327.013767012 Force two-norm initial, final = 0.646403 1.40665e-05 Force max component initial, final = 0.466419 2.8388e-06 Final line search alpha, max atom move = 1 2.8388e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52029 | 0.52029 | 0.52029 | 0.0 | 80.92 Neigh | 0.040795 | 0.040795 | 0.040795 | 0.0 | 6.34 Comm | 0.022926 | 0.022926 | 0.022926 | 0.0 | 3.57 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.13 Other | | 0.058 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 939615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939615 -327.07765 -327.07765 -123.4317 334.67906 -272.94308 -432.03106 -327.07765 0 939700 -327.07899 -327.07899 0.90507235 1.3523601 -0.57752009 1.9403771 -327.07899 0 939800 -327.07901 -327.07901 -1.9585182 -1.6382353 -1.8939932 -2.3433261 -327.07901 0 939900 -327.07901 -327.07901 -0.2225297 -0.02410435 -0.72425507 0.080770318 -327.07901 0 940000 -327.07901 -327.07901 0.33518764 0.3333202 0.33349661 0.33874613 -327.07901 0 940100 -327.07901 -327.07901 0.15760026 0.050358806 0.069869066 0.3525729 -327.07901 0 940200 -327.07901 -327.07901 0.16589729 0.074645747 0.078566809 0.34447931 -327.07901 0 940300 -327.07901 -327.07901 0.11124268 0.087270016 0.090830588 0.15562743 -327.07901 0 940400 -327.07901 -327.07901 -0.098087897 0.004759688 0.05468076 -0.35370414 -327.07901 0 940496 -327.07901 -327.07901 -0.00021729038 -0.00069180231 0.00023666752 -0.00019673634 -327.07901 0 Loop time of 1.26992 on 1 procs for 881 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.077646629 -327.079011542 -327.079011542 Force two-norm initial, final = 0.777433 1.05785e-06 Force max component initial, final = 0.538524 8.62012e-07 Final line search alpha, max atom move = 1 8.62012e-07 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0563 | 1.0563 | 1.0563 | 0.0 | 83.18 Neigh | 0.050453 | 0.050453 | 0.050453 | 0.0 | 3.97 Comm | 0.043544 | 0.043544 | 0.043544 | 0.0 | 3.43 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.02 Modify | 0.0016897 | 0.0016897 | 0.0016897 | 0.0 | 0.13 Other | | 0.1176 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940496 -327.14432 -327.14432 -107.73098 420.40515 -307.21801 -436.38007 -327.14432 0 940500 -327.14515 -327.14515 223.9114 269.29199 -44.394715 446.83694 -327.14515 0 940600 -327.14576 -327.14576 -8.361353 -11.215915 -13.720873 -0.14727109 -327.14576 0 940700 -327.14578 -327.14578 -0.3164182 -0.50896226 -0.85253414 0.4122418 -327.14578 0 940800 -327.14578 -327.14578 0.21391376 0.12389201 0.61443971 -0.096590446 -327.14578 0 940900 -327.14578 -327.14578 0.00055205217 -0.0042185008 0.0039797743 0.0018948829 -327.14578 0 940930 -327.14578 -327.14578 -0.0015201277 0.00044540073 -0.0013310321 -0.0036747516 -327.14578 0 Loop time of 0.671971 on 1 procs for 434 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.144320589 -327.145776301 -327.145776301 Force two-norm initial, final = 0.861619 1.45952e-05 Force max component initial, final = 0.543873 4.58038e-06 Final line search alpha, max atom move = 1 4.58038e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5192 | 0.5192 | 0.5192 | 0.0 | 77.26 Neigh | 0.068515 | 0.068515 | 0.068515 | 0.0 | 10.20 Comm | 0.025192 | 0.025192 | 0.025192 | 0.0 | 3.75 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.12 Other | | 0.05806 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940930 -327.2038 -327.2038 -94.180078 451.23757 -343.08404 -390.69376 -327.2038 0 941000 -327.20509 -327.20509 -5.0731314 -39.262013 -14.471067 38.513686 -327.20509 0 941100 -327.20512 -327.20512 0.70175801 2.9750193 -2.1500589 1.2803136 -327.20512 0 941200 -327.20512 -327.20512 0.33827461 -0.96766062 1.3271638 0.65532068 -327.20512 0 941300 -327.20512 -327.20512 0.10896922 0.10757386 0.1380347 0.081299103 -327.20512 0 941400 -327.20512 -327.20512 -0.046532613 0.020975532 0.013151988 -0.17372536 -327.20512 0 941440 -327.20512 -327.20512 -0.0014490855 0.0010025458 -0.0013698184 -0.0039799837 -327.20512 0 Loop time of 0.765781 on 1 procs for 510 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.203803286 -327.205119155 -327.205119155 Force two-norm initial, final = 0.870037 1.02254e-05 Force max component initial, final = 0.562325 4.96017e-06 Final line search alpha, max atom move = 1 4.96017e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60984 | 0.60984 | 0.60984 | 0.0 | 79.64 Neigh | 0.058696 | 0.058696 | 0.058696 | 0.0 | 7.66 Comm | 0.027823 | 0.027823 | 0.027823 | 0.0 | 3.63 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.13 Other | | 0.0683 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941440 -327.24777 -327.24777 -68.345694 451.24678 -367.56953 -288.71432 -327.24777 0 941500 -327.24852 -327.24852 -4.0494175 -4.9796933 -9.7895971 2.6210379 -327.24852 0 941600 -327.24854 -327.24854 -0.22934216 -0.48847345 0.74577845 -0.94533149 -327.24854 0 941700 -327.24854 -327.24854 -0.50805508 -0.5420192 -0.30926187 -0.67288417 -327.24854 0 941800 -327.24854 -327.24854 -0.080591215 0.45365805 0.26663722 -0.96206892 -327.24854 0 941900 -327.24854 -327.24854 -0.017835599 -0.054147768 -0.05175058 0.05239155 -327.24854 0 942000 -327.24854 -327.24854 -0.088744289 -0.18407855 -0.06352144 -0.018632873 -327.24854 0 942100 -327.24854 -327.24854 -0.0080217629 0.011872334 -0.017489225 -0.018448398 -327.24854 0 942200 -327.24854 -327.24854 0.0038292611 0.0067986904 0.00099248392 0.0036966091 -327.24854 0 942286 -327.24854 -327.24854 -1.536931e-07 7.1901299e-07 -5.5926457e-07 -6.2082771e-07 -327.24854 0 Loop time of 1.20127 on 1 procs for 846 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.247766908 -327.248538824 -327.248538824 Force two-norm initial, final = 0.816666 2.30204e-09 Force max component initial, final = 0.562261 8.9553e-10 Final line search alpha, max atom move = 1 8.9553e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0088 | 1.0088 | 1.0088 | 0.0 | 83.98 Neigh | 0.037596 | 0.037596 | 0.037596 | 0.0 | 3.13 Comm | 0.04064 | 0.04064 | 0.04064 | 0.0 | 3.38 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0015979 | 0.0015979 | 0.0015979 | 0.0 | 0.13 Other | | 0.1124 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 942286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942286 -327.2662 -327.2662 -27.607528 416.91625 -376.00941 -123.72942 -327.2662 0 942300 -327.26649 -327.26649 26.299921 18.680638 -28.982514 89.20164 -327.26649 0 942400 -327.26654 -327.26654 -0.77798805 -0.024675473 -2.1158791 -0.19340963 -327.26654 0 942500 -327.26655 -327.26655 -1.9487766 0.59304239 -4.7681074 -1.6712647 -327.26655 0 942600 -327.26655 -327.26655 -0.14695488 0.025745957 0.056710368 -0.52332096 -327.26655 0 942700 -327.26655 -327.26655 0.0069456092 0.53536687 -0.65875971 0.14422967 -327.26655 0 942795 -327.26655 -327.26655 -0.00048212996 0.00035350625 -0.00014257399 -0.0016573221 -327.26655 0 Loop time of 0.740751 on 1 procs for 509 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 = -327.26619863 -327.266547324 -327.266547324 Force two-norm initial, final = 0.71837 2.19729e-06 Force max component initial, final = 0.519448 2.06498e-06 Final line search alpha, max atom move = 1 2.06498e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60987 | 0.60987 | 0.60987 | 0.0 | 82.33 Neigh | 0.036053 | 0.036053 | 0.036053 | 0.0 | 4.87 Comm | 0.025781 | 0.025781 | 0.025781 | 0.0 | 3.48 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.13 Other | | 0.06789 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942795 -327.25048 -327.25048 43.725763 325.02913 -335.58585 141.734 -327.25048 0 942800 -327.25065 -327.25065 -86.853442 -113.71994 -18.457061 -128.38332 -327.25065 0 942900 -327.2507 -327.2507 2.6458641 0.16418755 8.8198357 -1.0464309 -327.2507 0 943000 -327.25071 -327.25071 0.25920521 0.20219495 0.4438776 0.13154308 -327.25071 0 943100 -327.25071 -327.25071 0.17682252 0.13714752 0.18831823 0.2050018 -327.25071 0 943200 -327.25071 -327.25071 -0.0012695773 -0.0005273591 0.00057768538 -0.0038590583 -327.25071 0 943245 -327.25071 -327.25071 4.3425673e-06 7.0599975e-06 1.0839231e-05 -4.8715266e-06 -327.25071 0 Loop time of 0.641898 on 1 procs for 450 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.250482536 -327.250706238 -327.250706238 Force two-norm initial, final = 0.610084 2.14664e-07 Force max component initial, final = 0.418104 4.51817e-08 Final line search alpha, max atom move = 1 4.51817e-08 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53813 | 0.53813 | 0.53813 | 0.0 | 83.83 Neigh | 0.019541 | 0.019541 | 0.019541 | 0.0 | 3.04 Comm | 0.021831 | 0.021831 | 0.021831 | 0.0 | 3.40 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.14 Other | | 0.06136 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 943245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943245 -327.19624 -327.19624 70.868399 248.18467 -357.51463 321.93516 -327.19624 0 943300 -327.19714 -327.19714 1.9563861 -6.9587986 25.77857 -12.950613 -327.19714 0 943400 -327.19716 -327.19716 -0.481708 -0.35245125 -1.0412098 -0.051463006 -327.19716 0 943500 -327.19716 -327.19716 -0.63992255 -0.11811573 -0.12633746 -1.6753145 -327.19716 0 943600 -327.19716 -327.19716 -0.021711362 -0.014790638 -0.083980911 0.033637462 -327.19716 0 943700 -327.19716 -327.19716 -0.011721299 -0.013960382 0.016638047 -0.037841561 -327.19716 0 943800 -327.19716 -327.19716 -0.0002383455 -0.0079272482 0.0018359381 0.0053762736 -327.19716 0 943900 -327.19716 -327.19716 -0.01160234 -0.011459807 -0.0049548124 -0.018392401 -327.19716 0 944000 -327.19716 -327.19716 -9.4003435e-05 -0.0002345478 -0.00022562695 0.00017816445 -327.19716 0 944100 -327.19716 -327.19716 -4.7087114e-07 -2.3810091e-06 1.1601373e-06 -1.9174162e-07 -327.19716 0 944106 -327.19716 -327.19716 -8.4019594e-07 -7.3374514e-07 -5.6623797e-07 -1.2206047e-06 -327.19716 0 Loop time of 1.21851 on 1 procs for 861 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 = -327.196238093 -327.197163457 -327.197163457 Force two-norm initial, final = 0.68788 2.02889e-09 Force max component initial, final = 0.445444 1.52068e-09 Final line search alpha, max atom move = 1 1.52068e-09 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0323 | 1.0323 | 1.0323 | 0.0 | 84.72 Neigh | 0.02922 | 0.02922 | 0.02922 | 0.0 | 2.40 Comm | 0.040731 | 0.040731 | 0.040731 | 0.0 | 3.34 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.02 Modify | 0.001646 | 0.001646 | 0.001646 | 0.0 | 0.14 Other | | 0.1143 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 944106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944106 -327.10123 -327.10123 121.54153 124.13183 -352.83666 593.32942 -327.10123 0 944200 -327.10403 -327.10403 5.757288 2.9624218 14.220977 0.088464736 -327.10403 0 944300 -327.10407 -327.10407 -0.69043536 0.74351077 -1.5026053 -1.3122115 -327.10407 0 944400 -327.10407 -327.10407 -0.16532356 -0.023969449 -0.087990294 -0.38401093 -327.10407 0 944500 -327.10407 -327.10407 -0.12976668 -0.37688801 -0.00064681945 -0.01176521 -327.10407 0 944600 -327.10407 -327.10407 -0.0029588232 -0.0024387366 -0.0039603657 -0.0024773674 -327.10407 0 944700 -327.10407 -327.10407 -2.5790372e-05 -5.2431347e-05 -7.1370502e-05 4.6430731e-05 -327.10407 0 944748 -327.10407 -327.10407 -3.901976e-05 1.6275641e-05 -0.00058988736 0.00045655244 -327.10407 0 Loop time of 0.945845 on 1 procs for 642 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.101231937 -327.104070653 -327.104070653 Force two-norm initial, final = 0.9048 9.42278e-07 Force max component initial, final = 0.73931 7.35277e-07 Final line search alpha, max atom move = 1 7.35277e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76987 | 0.76987 | 0.76987 | 0.0 | 81.40 Neigh | 0.055377 | 0.055377 | 0.055377 | 0.0 | 5.85 Comm | 0.033445 | 0.033445 | 0.033445 | 0.0 | 3.54 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.02 Modify | 0.0012398 | 0.0012398 | 0.0012398 | 0.0 | 0.13 Other | | 0.08568 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944748 -326.97183 -326.97183 232.38719 66.395779 -268.55017 899.31597 -326.97183 0 944800 -326.97696 -326.97696 -34.247187 -71.792527 -11.446836 -19.502197 -326.97696 0 944900 -326.97722 -326.97722 -1.0294464 0.87174411 0.03200729 -3.9920906 -326.97722 0 945000 -326.97722 -326.97722 -7.9892792 -13.270007 -5.0630121 -5.6348183 -326.97722 0 945100 -326.97722 -326.97722 0.8864598 0.29046454 1.1769001 1.1920148 -326.97722 0 945200 -326.97722 -326.97722 0.030362087 -0.1641472 0.007247036 0.24798643 -326.97722 0 945300 -326.97722 -326.97722 0.00079534731 0.0010952853 0.00084791922 0.00044283739 -326.97722 0 945400 -326.97722 -326.97722 0.0011867018 0.00085972005 0.0028673574 -0.00016697201 -326.97722 0 945426 -326.97722 -326.97722 0.00010718017 0.00013901236 0.00014258781 3.9940329e-05 -326.97722 0 Loop time of 0.985554 on 1 procs for 678 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.971825973 -326.977221241 -326.977221241 Force two-norm initial, final = 1.21829 3.27167e-07 Force max component initial, final = 1.12076 1.77765e-07 Final line search alpha, max atom move = 1 1.77765e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80841 | 0.80841 | 0.80841 | 0.0 | 82.03 Neigh | 0.051341 | 0.051341 | 0.051341 | 0.0 | 5.21 Comm | 0.034468 | 0.034468 | 0.034468 | 0.0 | 3.50 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.0012903 | 0.0012903 | 0.0012903 | 0.0 | 0.13 Other | | 0.08985 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4327 ave 4327 max 4327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945426 -326.81942 -326.81942 325.86307 3.2663432 -175.3681 1149.691 -326.81942 0 945500 -326.82727 -326.82727 54.69867 45.741701 52.787207 65.567103 -326.82727 0 945600 -326.82744 -326.82744 4.3223751 3.185958 3.5863364 6.1948309 -326.82744 0 945700 -326.82744 -326.82744 1.2503311 2.2837406 1.2604715 0.20678116 -326.82744 0 945800 -326.82744 -326.82744 0.11763649 0.061005264 0.16487764 0.12702657 -326.82744 0 945900 -326.82744 -326.82744 -0.003888132 -0.038101058 0.014288812 0.01214785 -326.82744 0 946000 -326.82744 -326.82744 -9.8626713e-05 -0.0091391687 0.012846221 -0.0040029321 -326.82744 0 946100 -326.82744 -326.82744 0.00027716956 0.0012477259 -0.00095166156 0.00053544432 -326.82744 0 946200 -326.82744 -326.82744 4.0758588e-05 -3.1433776e-05 8.8365538e-05 6.5344002e-05 -326.82744 0 946300 -326.82744 -326.82744 -1.7358912e-08 1.8781825e-08 -3.0026672e-08 -4.0831888e-08 -326.82744 0 946357 -326.82744 -326.82744 1.3263334e-08 6.0496977e-09 2.4366195e-08 9.3741105e-09 -326.82744 0 Loop time of 1.36255 on 1 procs for 931 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 = -326.819417514 -326.827442097 -326.827442097 Force two-norm initial, final = 1.50484 3.42275e-11 Force max component initial, final = 1.43313 3.03856e-11 Final line search alpha, max atom move = 1 3.03856e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1089 | 1.1089 | 1.1089 | 0.0 | 81.39 Neigh | 0.079872 | 0.079872 | 0.079872 | 0.0 | 5.86 Comm | 0.048022 | 0.048022 | 0.048022 | 0.0 | 3.52 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.0017862 | 0.0017862 | 0.0017862 | 0.0 | 0.13 Other | | 0.1237 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946357 -326.65501 -326.65501 267.46094 -189.34988 -180.71128 1172.444 -326.65501 0 946400 -326.66365 -326.66365 -160.40136 -20.614937 -142.28543 -318.30372 -326.66365 0 946500 -326.66407 -326.66407 7.1964701 7.8496601 10.051134 3.688616 -326.66407 0 946600 -326.66407 -326.66407 -0.30666136 -0.18028816 -0.25491585 -0.48478008 -326.66407 0 946700 -326.66407 -326.66407 0.27902952 -0.01574055 0.1358172 0.71701191 -326.66407 0 946800 -326.66407 -326.66407 -0.016147869 0.0051283746 -0.010205917 -0.043366064 -326.66407 0 946900 -326.66407 -326.66407 -0.0059288033 -0.0064795848 -0.0048607765 -0.0064460486 -326.66407 0 947000 -326.66407 -326.66407 4.9308879e-07 2.9194643e-05 -4.8729414e-05 2.1014038e-05 -326.66407 0 947100 -326.66407 -326.66407 3.3582471e-07 1.8350923e-07 1.6720375e-07 6.5676116e-07 -326.66407 0 947160 -326.66407 -326.66407 3.0966737e-08 4.5605681e-08 -2.5295983e-08 7.2590514e-08 -326.66407 0 Loop time of 1.16742 on 1 procs for 803 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 = -326.655012564 -326.664070038 -326.664070038 Force two-norm initial, final = 1.5593 1.17111e-10 Force max component initial, final = 1.462 9.05013e-11 Final line search alpha, max atom move = 1 9.05013e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95792 | 0.95792 | 0.95792 | 0.0 | 82.06 Neigh | 0.059977 | 0.059977 | 0.059977 | 0.0 | 5.14 Comm | 0.040823 | 0.040823 | 0.040823 | 0.0 | 3.50 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.02 Modify | 0.0015602 | 0.0015602 | 0.0015602 | 0.0 | 0.13 Other | | 0.1068 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947160 -326.48747 -326.48747 226.45146 -372.32095 -156.33271 1208.008 -326.48747 0 947200 -326.49598 -326.49598 126.81552 152.66379 185.53522 42.247552 -326.49598 0 947300 -326.49647 -326.49647 -12.25307 -36.270895 -2.4723687 1.9840547 -326.49647 0 947400 -326.49648 -326.49648 0.070387046 0.57375215 -0.60524838 0.24265737 -326.49648 0 947500 -326.49648 -326.49648 0.032605643 -0.14640471 0.2218885 0.022333145 -326.49648 0 947600 -326.49648 -326.49648 0.00046735378 0.0040012421 -0.0049629996 0.0023638189 -326.49648 0 947687 -326.49648 -326.49648 -0.00028271635 -0.0026154405 0.001318739 0.00044855238 -326.49648 0 Loop time of 0.799147 on 1 procs for 527 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.487465496 -326.496484789 -326.496484789 Force two-norm initial, final = 1.64879 3.7322e-06 Force max component initial, final = 1.50685 3.26423e-06 Final line search alpha, max atom move = 1 3.26423e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63065 | 0.63065 | 0.63065 | 0.0 | 78.92 Neigh | 0.067636 | 0.067636 | 0.067636 | 0.0 | 8.46 Comm | 0.029298 | 0.029298 | 0.029298 | 0.0 | 3.67 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.13 Other | | 0.07041 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947687 -326.32432 -326.32432 255.95887 -335.92153 -109.31293 1213.1111 -326.32432 0 947700 -326.33201 -326.33201 -23.442403 -118.62073 9.4141462 38.879381 -326.33201 0 947800 -326.33312 -326.33312 -1.5501985 19.215267 -12.41847 -11.447393 -326.33312 0 947900 -326.33313 -326.33313 0.088433701 -0.22541016 -0.12023049 0.61094175 -326.33313 0 948000 -326.33313 -326.33313 0.045231599 -0.01448759 0.10084159 0.049340802 -326.33313 0 948100 -326.33313 -326.33313 0.00032478182 0.00057497278 0.00016777119 0.0002316015 -326.33313 0 948200 -326.33313 -326.33313 0.00019228532 0.00030430567 0.00011010248 0.0001624478 -326.33313 0 948300 -326.33313 -326.33313 9.1257117e-07 1.3384063e-06 9.9334315e-07 4.0596408e-07 -326.33313 0 948370 -326.33313 -326.33313 1.6177307e-09 -8.5655853e-09 5.7297455e-10 1.2845803e-08 -326.33313 0 Loop time of 1.01484 on 1 procs for 683 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.324318144 -326.333132541 -326.333132541 Force two-norm initial, final = 1.63613 2.47088e-11 Force max component initial, final = 1.51363 1.60253e-11 Final line search alpha, max atom move = 1 1.60253e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82517 | 0.82517 | 0.82517 | 0.0 | 81.31 Neigh | 0.05939 | 0.05939 | 0.05939 | 0.0 | 5.85 Comm | 0.036985 | 0.036985 | 0.036985 | 0.0 | 3.64 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0013037 | 0.0013037 | 0.0013037 | 0.0 | 0.13 Other | | 0.09177 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948370 -326.36643 -326.36643 -23.164292 1.341107 125.87634 -196.71033 -326.36643 0 948400 -326.36672 -326.36672 -7.5627879 -3.0972592 -10.976256 -8.6148486 -326.36672 0 948500 -326.36674 -326.36674 -12.519768 -9.4727 -14.678952 -13.407652 -326.36674 0 948600 -326.36674 -326.36674 -0.59448959 -0.82935607 -1.1947009 0.2405882 -326.36674 0 948700 -326.36674 -326.36674 -0.2261954 -0.20100063 -0.31563337 -0.1619522 -326.36674 0 948800 -326.36674 -326.36674 0.012711829 0.034561921 -0.034988056 0.038561622 -326.36674 0 948893 -326.36674 -326.36674 0.0025730555 -0.0017029346 -0.0010715702 0.010493671 -326.36674 0 Loop time of 0.740341 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.366431875 -326.366739978 -326.366739978 Force two-norm initial, final = 0.30265 1.33812e-05 Force max component initial, final = 0.245519 1.3098e-05 Final line search alpha, max atom move = 1 1.3098e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62352 | 0.62352 | 0.62352 | 0.0 | 84.22 Neigh | 0.023787 | 0.023787 | 0.023787 | 0.0 | 3.21 Comm | 0.024328 | 0.024328 | 0.024328 | 0.0 | 3.29 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.03 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.13 Other | | 0.06752 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 948893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948893 -326.2093 -326.2093 233.68012 -318.16487 -100.90319 1120.1084 -326.2093 0 948900 -326.21516 -326.21516 62.979145 462.9041 -249.07559 -24.891073 -326.21516 0 949000 -326.21671 -326.21671 -12.910795 1.7406151 -22.522389 -17.950613 -326.21671 0 949100 -326.21672 -326.21672 -0.4637424 0.081601268 -0.5588938 -0.91393467 -326.21672 0 949200 -326.21672 -326.21672 -0.6555686 -0.75687013 -0.086279648 -1.123556 -326.21672 0 949300 -326.21672 -326.21672 0.022494326 0.012107332 0.050460488 0.0049151574 -326.21672 0 949400 -326.21672 -326.21672 -0.053776419 -0.044593679 -0.039279309 -0.077456268 -326.21672 0 949500 -326.21672 -326.21672 -0.00035344107 -0.00094914426 -0.00075652858 0.00064534964 -326.21672 0 949519 -326.21672 -326.21672 -4.7335576e-05 -2.2104755e-05 0.00011787076 -0.00023777273 -326.21672 0 Loop time of 0.930639 on 1 procs for 626 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.209299809 -326.216724475 -326.216724475 Force two-norm initial, final = 1.51305 1.57585e-06 Force max component initial, final = 1.39798 3.07495e-07 Final line search alpha, max atom move = 1 3.07495e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74881 | 0.74881 | 0.74881 | 0.0 | 80.46 Neigh | 0.066981 | 0.066981 | 0.066981 | 0.0 | 7.20 Comm | 0.032395 | 0.032395 | 0.032395 | 0.0 | 3.48 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.13 Other | | 0.08106 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949519 -326.07499 -326.07499 209.69124 -368.47408 -59.494704 1057.0425 -326.07499 0 949600 -326.08112 -326.08112 -1.2203678 -17.327259 2.9670545 10.699101 -326.08112 0 949700 -326.08123 -326.08123 1.7971572 0.59172388 0.83752891 3.9622187 -326.08123 0 949800 -326.08123 -326.08123 0.28240994 0.69872072 0.57697797 -0.42846886 -326.08123 0 949900 -326.08123 -326.08123 0.37118075 -0.13227324 0.73537219 0.51044331 -326.08123 0 950000 -326.08123 -326.08123 0.0096881426 0.41592006 -0.29479239 -0.092063242 -326.08123 0 950100 -326.08123 -326.08123 0.016492166 -0.018471998 0.040793115 0.027155379 -326.08123 0 950144 -326.08123 -326.08123 -0.013700295 -0.031801126 -0.00065486224 -0.0086448972 -326.08123 0 Loop time of 0.952467 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.074987128 -326.081232548 -326.081232548 Force two-norm initial, final = 1.44583 5.24107e-05 Force max component initial, final = 1.31966 3.97213e-05 Final line search alpha, max atom move = 1 3.97213e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74974 | 0.74974 | 0.74974 | 0.0 | 78.72 Neigh | 0.085947 | 0.085947 | 0.085947 | 0.0 | 9.02 Comm | 0.034212 | 0.034212 | 0.034212 | 0.0 | 3.59 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.13 Other | | 0.08118 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 123 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950144 -325.95964 -325.95964 210.88782 -276.58891 -25.932816 935.1852 -325.95964 0 950200 -325.96429 -325.96429 32.043656 111.87868 47.467529 -63.215242 -325.96429 0 950300 -325.96444 -325.96444 0.6599307 2.6832384 -3.3515555 2.6481092 -325.96444 0 950400 -325.96445 -325.96445 1.5918275 1.9996429 -1.6732282 4.4490679 -325.96445 0 950500 -325.96445 -325.96445 -0.20265763 -0.24631649 -1.1747905 0.81313415 -325.96445 0 950600 -325.96445 -325.96445 0.012622547 0.2115756 -0.015168585 -0.15853938 -325.96445 0 950700 -325.96445 -325.96445 -0.00020428551 3.6761188e-05 -0.00025105519 -0.00039856253 -325.96445 0 950768 -325.96445 -325.96445 -1.0749267e-05 -1.4716924e-05 8.0251461e-05 -9.7782338e-05 -325.96445 0 Loop time of 0.926645 on 1 procs for 624 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.959635037 -325.964449767 -325.964449767 Force two-norm initial, final = 1.25911 1.61315e-07 Force max component initial, final = 1.16786 1.221e-07 Final line search alpha, max atom move = 1 1.221e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74998 | 0.74998 | 0.74998 | 0.0 | 80.94 Neigh | 0.061874 | 0.061874 | 0.061874 | 0.0 | 6.68 Comm | 0.032039 | 0.032039 | 0.032039 | 0.0 | 3.46 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 0.13 Other | | 0.08133 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950768 -325.86464 -325.86464 174.96131 -234.26737 -16.368485 775.51979 -325.86464 0 950800 -325.86771 -325.86771 -14.760421 -3.094514 -46.290958 5.1042101 -325.86771 0 950900 -325.86792 -325.86792 -5.3175044 -9.3095266 -1.3970631 -5.2459236 -325.86792 0 951000 -325.86792 -325.86792 -0.038476806 0.88177982 -1.7777889 0.7805787 -325.86792 0 951100 -325.86792 -325.86792 0.024161657 -0.69584723 1.171774 -0.40344181 -325.86792 0 951200 -325.86792 -325.86792 0.00088762261 -0.007923776 0.0050949192 0.0054917246 -325.86792 0 951263 -325.86792 -325.86792 0.00021023153 0.00037008724 -4.0106087e-05 0.00030071344 -325.86792 0 Loop time of 0.735784 on 1 procs for 495 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.864636675 -325.867922211 -325.867922211 Force two-norm initial, final = 1.04538 2.93607e-06 Force max component initial, final = 0.968735 7.16497e-07 Final line search alpha, max atom move = 1 7.16497e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59361 | 0.59361 | 0.59361 | 0.0 | 80.68 Neigh | 0.051882 | 0.051882 | 0.051882 | 0.0 | 7.05 Comm | 0.025434 | 0.025434 | 0.025434 | 0.0 | 3.46 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.13 Other | | 0.06379 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 951263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951263 -325.79184 -325.79184 100.53374 -210.74862 -32.473211 544.82305 -325.79184 0 951300 -325.79354 -325.79354 -0.92881419 -1.5822716 -3.570851 2.36668 -325.79354 0 951400 -325.79363 -325.79363 -3.3915783 -3.6584578 -6.4587684 -0.05750867 -325.79363 0 951500 -325.79364 -325.79364 1.1406438 0.47340895 3.2508468 -0.30232442 -325.79364 0 951600 -325.79364 -325.79364 0.001917513 1.5211772 -0.96279815 -0.55262646 -325.79364 0 951700 -325.79364 -325.79364 -0.00055444383 -0.037914306 -0.046479027 0.082730002 -325.79364 0 951800 -325.79364 -325.79364 0.0043917639 0.003778576 0.0016810733 0.0077156424 -325.79364 0 951823 -325.79364 -325.79364 -0.0009906423 -0.001172302 -0.0010490369 -0.00075058809 -325.79364 0 Loop time of 0.829818 on 1 procs for 560 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 = -325.79184033 -325.793637997 -325.793637997 Force two-norm initial, final = 0.756955 2.4492e-06 Force max component initial, final = 0.680723 1.46508e-06 Final line search alpha, max atom move = 1 1.46508e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67283 | 0.67283 | 0.67283 | 0.0 | 81.08 Neigh | 0.054467 | 0.054467 | 0.054467 | 0.0 | 6.56 Comm | 0.028532 | 0.028532 | 0.028532 | 0.0 | 3.44 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.13 Other | | 0.07277 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951823 -325.74196 -325.74196 57.826126 -154.37255 -29.403218 357.25415 -325.74196 0 951900 -325.74275 -325.74275 3.0109895 5.1357303 7.5544353 -3.6571972 -325.74275 0 952000 -325.74276 -325.74276 0.028669465 0.24319525 -0.30382556 0.14663871 -325.74276 0 952100 -325.74276 -325.74276 0.00082420193 0.022693184 -0.018188348 -0.0020322303 -325.74276 0 952200 -325.74276 -325.74276 0.00084031055 0.00020721197 0.0010119297 0.00130179 -325.74276 0 952300 -325.74276 -325.74276 2.2020707e-06 2.4471656e-06 2.5456484e-06 1.613398e-06 -325.74276 0 952339 -325.74276 -325.74276 -2.6079417e-08 2.1290506e-08 -5.6606072e-08 -4.2922683e-08 -325.74276 0 Loop time of 0.758885 on 1 procs for 516 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.741956682 -325.742756158 -325.742756158 Force two-norm initial, final = 0.505513 1.21139e-10 Force max component initial, final = 0.446433 7.07413e-11 Final line search alpha, max atom move = 1 7.07413e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61977 | 0.61977 | 0.61977 | 0.0 | 81.67 Neigh | 0.044768 | 0.044768 | 0.044768 | 0.0 | 5.90 Comm | 0.026032 | 0.026032 | 0.026032 | 0.0 | 3.43 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.13 Other | | 0.06718 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 64 Dangerous builds = 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 : 952339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952339 -325.71553 -325.71553 48.340744 -67.377729 -5.7591738 218.15913 -325.71553 0 952400 -325.7158 -325.7158 -6.7212838 13.202324 -23.075277 -10.290898 -325.7158 0 952500 -325.7158 -325.7158 0.2497808 2.1635676 0.3472332 -1.7614584 -325.7158 0 952600 -325.7158 -325.7158 -0.046911066 -0.30914747 -0.36420478 0.53261906 -325.7158 0 952700 -325.7158 -325.7158 0.14109666 -0.074728374 0.29975617 0.19826218 -325.7158 0 952800 -325.7158 -325.7158 -0.0038716904 -0.0038322177 -0.0058027794 -0.0019800742 -325.7158 0 952900 -325.7158 -325.7158 -1.12083e-05 -1.7089933e-05 -5.6225017e-06 -1.0912464e-05 -325.7158 0 952906 -325.7158 -325.7158 -1.8868402e-07 -1.8232392e-06 1.0714319e-06 1.857553e-07 -325.7158 0 Loop time of 0.80111 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.71552531 -325.715802119 -325.715802119 Force two-norm initial, final = 0.29515 3.1624e-09 Force max component initial, final = 0.272642 2.2788e-09 Final line search alpha, max atom move = 1 2.2788e-09 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68175 | 0.68175 | 0.68175 | 0.0 | 85.10 Neigh | 0.018333 | 0.018333 | 0.018333 | 0.0 | 2.29 Comm | 0.02593 | 0.02593 | 0.02593 | 0.0 | 3.24 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.14 Other | | 0.07382 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 26 Dangerous builds = 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 : 952906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952906 -325.71246 -325.71246 5.9598003 -5.6711442 -3.3891977 26.939743 -325.71246 0 953000 -325.71248 -325.71248 -1.0735233 -0.48126726 -0.94425061 -1.7950521 -325.71248 0 953100 -325.71248 -325.71248 -0.16038004 -0.13447606 -0.15857677 -0.18808729 -325.71248 0 953200 -325.71248 -325.71248 -0.17003697 -0.15257746 -0.10692596 -0.25060749 -325.71248 0 953300 -325.71248 -325.71248 0.0068353162 0.012054039 -0.0091359136 0.017587823 -325.71248 0 953400 -325.71248 -325.71248 -0.00031666895 -0.00090546172 -0.0016942369 0.0016496918 -325.71248 0 953500 -325.71248 -325.71248 -0.00012703999 -6.0076094e-05 7.6883076e-05 -0.00039792695 -325.71248 0 953570 -325.71248 -325.71248 -2.2856121e-06 -1.872243e-06 -1.9661548e-06 -3.0184385e-06 -325.71248 0 Loop time of 0.920645 on 1 procs for 664 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 = -325.712460905 -325.712480632 -325.712480632 Force two-norm initial, final = 0.0400308 8.69542e-09 Force max component initial, final = 0.03367 3.77252e-09 Final line search alpha, max atom move = 1 3.77252e-09 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80005 | 0.80005 | 0.80005 | 0.0 | 86.90 Neigh | 0.0041752 | 0.0041752 | 0.0041752 | 0.0 | 0.45 Comm | 0.028738 | 0.028738 | 0.028738 | 0.0 | 3.12 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.0012991 | 0.0012991 | 0.0012991 | 0.0 | 0.14 Other | | 0.0862 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 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 : 953570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953570 -325.73265 -325.73265 -35.893738 55.337972 -1.1153155 -161.90387 -325.73265 0 953600 -325.73279 -325.73279 -8.4133672 -10.789833 -2.6500892 -11.800179 -325.73279 0 953700 -325.73281 -325.73281 1.5568954 3.8182013 1.4740436 -0.62155883 -325.73281 0 953800 -325.73281 -325.73281 1.5183593 0.3225012 2.0861735 2.1464033 -325.73281 0 953900 -325.73281 -325.73281 -0.10309425 0.21628702 -0.18449384 -0.34107592 -325.73281 0 954000 -325.73281 -325.73281 -0.0035357044 0.0043705866 0.010236956 -0.025214655 -325.73281 0 954100 -325.73281 -325.73281 -0.010051335 -0.011592488 -0.0095337083 -0.0090278088 -325.73281 0 954121 -325.73281 -325.73281 -0.0015565864 -0.0017903355 -0.00085458892 -0.0020248349 -325.73281 0 Loop time of 0.785024 on 1 procs for 551 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 = -325.73265089 -325.732812852 -325.732812852 Force two-norm initial, final = 0.22123 4.24058e-06 Force max component initial, final = 0.202353 2.53074e-06 Final line search alpha, max atom move = 1 2.53074e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66335 | 0.66335 | 0.66335 | 0.0 | 84.50 Neigh | 0.02249 | 0.02249 | 0.02249 | 0.0 | 2.86 Comm | 0.026013 | 0.026013 | 0.026013 | 0.0 | 3.31 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.14 Other | | 0.0719 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 32 Dangerous builds = 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 : 954121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954121 -325.77592 -325.77592 -76.623782 113.92646 1.625187 -345.423 -325.77592 0 954200 -325.77659 -325.77659 -12.523873 -9.247734 -8.4821135 -19.841773 -325.77659 0 954300 -325.77661 -325.77661 0.077320573 -0.88218472 -1.427616 2.5417625 -325.77661 0 954400 -325.77661 -325.77661 0.29672793 -0.52551554 0.59507175 0.82062756 -325.77661 0 954500 -325.77661 -325.77661 1.1332241 1.213766 1.4998627 0.68604353 -325.77661 0 954600 -325.77661 -325.77661 -0.0076511898 -0.017359147 0.0011339 -0.0067283221 -325.77661 0 954642 -325.77661 -325.77661 -0.00025703676 0.001287937 1.553087e-06 -0.0020606004 -325.77661 0 Loop time of 0.794814 on 1 procs for 521 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.775919819 -325.776610319 -325.776610319 Force two-norm initial, final = 0.469261 3.91225e-06 Force max component initial, final = 0.4317 2.57534e-06 Final line search alpha, max atom move = 1 2.57534e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62555 | 0.62555 | 0.62555 | 0.0 | 78.70 Neigh | 0.071931 | 0.071931 | 0.071931 | 0.0 | 9.05 Comm | 0.028441 | 0.028441 | 0.028441 | 0.0 | 3.58 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.13 Other | | 0.06773 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 103 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954642 -325.84276 -325.84276 -83.848691 208.70521 11.473002 -471.72429 -325.84276 0 954700 -325.84413 -325.84413 -16.28421 -20.910959 -10.114146 -17.827523 -325.84413 0 954800 -325.84417 -325.84417 -1.9540604 -1.6094555 -2.2305598 -2.0221658 -325.84417 0 954900 -325.84417 -325.84417 5.9220579 6.225633 5.9403226 5.6002182 -325.84417 0 955000 -325.84418 -325.84418 0.1128846 0.48634745 0.12755759 -0.27525126 -325.84418 0 955100 -325.84418 -325.84418 -0.010656082 -0.035506833 -0.016595395 0.020133983 -325.84418 0 955200 -325.84418 -325.84418 -6.5766438e-05 5.4177671e-05 -0.00020732595 -4.4151039e-05 -325.84418 0 955220 -325.84418 -325.84418 -1.4318274e-06 -4.4177898e-06 1.0508296e-06 -9.2852201e-07 -325.84418 0 Loop time of 0.903349 on 1 procs for 578 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.842760516 -325.844175371 -325.844175371 Force two-norm initial, final = 0.666918 4.57388e-08 Force max component initial, final = 0.589482 1.24347e-08 Final line search alpha, max atom move = 1 1.24347e-08 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70237 | 0.70237 | 0.70237 | 0.0 | 77.75 Neigh | 0.091125 | 0.091125 | 0.091125 | 0.0 | 10.09 Comm | 0.032799 | 0.032799 | 0.032799 | 0.0 | 3.63 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.13 Other | | 0.07573 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 130 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955220 -325.93201 -325.93201 -121.99766 254.74156 16.470629 -637.20517 -325.93201 0 955300 -325.93455 -325.93455 -4.7492976 -19.759738 13.299264 -7.7874189 -325.93455 0 955400 -325.93459 -325.93459 -0.30190106 -0.77402104 4.02905 -4.1607322 -325.93459 0 955500 -325.93459 -325.93459 -0.89676064 0.28291623 -1.970467 -1.0027311 -325.93459 0 955600 -325.93459 -325.93459 -0.3485867 -0.64755276 -0.14481969 -0.25338763 -325.93459 0 955700 -325.93459 -325.93459 -0.13574569 -0.10693316 0.047098912 -0.34740281 -325.93459 0 955800 -325.93459 -325.93459 -0.0059994054 -0.043683785 0.021981039 0.0037045294 -325.93459 0 955805 -325.93459 -325.93459 -0.00021931095 0.0015255174 -0.0051225443 0.0029390941 -325.93459 0 Loop time of 0.89541 on 1 procs for 585 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.932011213 -325.934593232 -325.934593232 Force two-norm initial, final = 0.887055 1.59297e-05 Force max component initial, final = 0.796167 6.39963e-06 Final line search alpha, max atom move = 1 6.39963e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70599 | 0.70599 | 0.70599 | 0.0 | 78.85 Neigh | 0.079732 | 0.079732 | 0.079732 | 0.0 | 8.90 Comm | 0.031754 | 0.031754 | 0.031754 | 0.0 | 3.55 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.12 Other | | 0.0766 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 114 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955805 -326.04253 -326.04253 -156.68171 296.20765 20.129527 -786.38232 -326.04253 0 955900 -326.04633 -326.04633 22.323433 -6.1858828 7.8221427 65.334038 -326.04633 0 956000 -326.04643 -326.04643 -0.17793348 0.0035890021 -0.42684087 -0.11054858 -326.04643 0 956100 -326.04643 -326.04643 0.5843339 0.92470128 1.0396613 -0.21136086 -326.04643 0 956200 -326.04643 -326.04643 -0.014844756 -0.038776308 -0.064176622 0.058418663 -326.04643 0 956300 -326.04643 -326.04643 0.15753164 0.16870165 0.14100626 0.162887 -326.04643 0 956400 -326.04643 -326.04643 -0.0018088908 0.0031088201 0.00056055052 -0.0090960431 -326.04643 0 956484 -326.04643 -326.04643 0.0012347587 0.0039484676 0.0046670311 -0.0049112225 -326.04643 0 Loop time of 1.02592 on 1 procs for 679 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 = -326.042525574 -326.04642862 -326.04642862 Force two-norm initial, final = 1.08587 1.27661e-05 Force max component initial, final = 0.982375 6.13584e-06 Final line search alpha, max atom move = 1 6.13584e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8157 | 0.8157 | 0.8157 | 0.0 | 79.51 Neigh | 0.084193 | 0.084193 | 0.084193 | 0.0 | 8.21 Comm | 0.036306 | 0.036306 | 0.036306 | 0.0 | 3.54 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.0013044 | 0.0013044 | 0.0013044 | 0.0 | 0.13 Other | | 0.08825 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 120 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956484 -326.17266 -326.17266 -153.88867 385.34857 51.580129 -898.59472 -326.17266 0 956500 -326.17693 -326.17693 -291.98134 -191.42 -223.60394 -460.92007 -326.17693 0 956600 -326.17784 -326.17784 -3.9675336 -15.248668 5.8894131 -2.5433455 -326.17784 0 956700 -326.17787 -326.17787 -2.9566935 -4.5865499 -4.296977 0.013446277 -326.17787 0 956800 -326.17788 -326.17788 -1.1184255 0.36810464 -1.71685 -2.0065311 -326.17788 0 956900 -326.17788 -326.17788 0.060603451 0.047789088 0.01674107 0.1172802 -326.17788 0 957000 -326.17788 -326.17788 0.017396102 0.014781541 0.017898133 0.019508632 -326.17788 0 957093 -326.17788 -326.17788 0.0042169215 0.017552473 0.021474626 -0.026376335 -326.17788 0 Loop time of 0.941578 on 1 procs for 609 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 = -326.172657926 -326.177877224 -326.177877224 Force two-norm initial, final = 1.26313 4.80047e-05 Force max component initial, final = 1.12229 3.29475e-05 Final line search alpha, max atom move = 1 3.29475e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73205 | 0.73205 | 0.73205 | 0.0 | 77.75 Neigh | 0.095007 | 0.095007 | 0.095007 | 0.0 | 10.09 Comm | 0.034139 | 0.034139 | 0.034139 | 0.0 | 3.63 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.0011616 | 0.0011616 | 0.0011616 | 0.0 | 0.12 Other | | 0.07906 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 136 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957093 -326.31897 -326.31897 -245.84796 281.22651 41.477892 -1060.2483 -326.31897 0 957100 -326.32369 -326.32369 80.937559 82.859275 43.68071 116.27269 -326.32369 0 957200 -326.32596 -326.32596 -8.5565924 -30.326307 -2.2315102 6.8880396 -326.32596 0 957300 -326.32598 -326.32598 -0.7969426 0.1251154 -1.5014807 -1.0144625 -326.32598 0 957400 -326.32599 -326.32599 0.85232521 0.51703699 0.29744569 1.7424929 -326.32599 0 957500 -326.32599 -326.32599 0.60079194 -0.013629998 0.92849016 0.88751565 -326.32599 0 957600 -326.32599 -326.32599 0.0026130158 0.0087236908 -0.0011236518 0.00023900851 -326.32599 0 957695 -326.32599 -326.32599 0.00076434543 0.00096293395 0.00042836929 0.00090173305 -326.32599 0 Loop time of 0.900188 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.31897337 -326.325985608 -326.325985608 Force two-norm initial, final = 1.41735 2.52906e-06 Force max component initial, final = 1.32388 1.20173e-06 Final line search alpha, max atom move = 1 1.20173e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72132 | 0.72132 | 0.72132 | 0.0 | 80.13 Neigh | 0.06823 | 0.06823 | 0.06823 | 0.0 | 7.58 Comm | 0.031292 | 0.031292 | 0.031292 | 0.0 | 3.48 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.13 Other | | 0.07801 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957695 -326.47622 -326.47622 -258.43657 278.57562 62.696759 -1116.5821 -326.47622 0 957700 -326.48149 -326.48149 -156.95368 10.358133 -59.07357 -422.1456 -326.48149 0 957800 -326.48419 -326.48419 -10.886682 -3.7957013 0.5368499 -29.401196 -326.48419 0 957900 -326.48422 -326.48422 0.49197714 1.9095674 0.92148804 -1.355124 -326.48422 0 958000 -326.48423 -326.48423 -0.75991027 -1.1534819 -0.0052589207 -1.12099 -326.48423 0 958100 -326.48423 -326.48423 0.2155993 0.34917345 0.28217607 0.015448385 -326.48423 0 958200 -326.48423 -326.48423 -0.092187715 -0.13908475 -0.039248378 -0.098230012 -326.48423 0 958300 -326.48423 -326.48423 -0.052828022 -0.019380772 -0.064378499 -0.074724794 -326.48423 0 958374 -326.48423 -326.48423 -0.0004686012 0.0036070032 -0.0014025413 -0.0036102655 -326.48423 0 Loop time of 1.03336 on 1 procs for 679 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 = -326.476218139 -326.484225693 -326.484225693 Force two-norm initial, final = 1.4892 2.41689e-05 Force max component initial, final = 1.39375 6.44213e-06 Final line search alpha, max atom move = 1 6.44213e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81877 | 0.81877 | 0.81877 | 0.0 | 79.23 Neigh | 0.087653 | 0.087653 | 0.087653 | 0.0 | 8.48 Comm | 0.036759 | 0.036759 | 0.036759 | 0.0 | 3.56 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 0.13 Other | | 0.08868 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 126 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958374 -326.63793 -326.63793 -277.93393 242.22442 94.351804 -1170.378 -326.63793 0 958400 -326.64572 -326.64572 30.510299 65.960923 55.213018 -29.643043 -326.64572 0 958500 -326.64664 -326.64664 1.2164252 -0.82437223 1.410197 3.0634509 -326.64664 0 958600 -326.64664 -326.64664 4.5409581 5.0852247 4.3860263 4.1516233 -326.64664 0 958700 -326.64664 -326.64664 0.55029249 2.7539922 1.808798 -2.9119127 -326.64664 0 958800 -326.64664 -326.64664 -0.079492323 0.025259669 -0.040115094 -0.22362154 -326.64664 0 958900 -326.64664 -326.64664 -0.0062978705 -0.010353365 0.016944971 -0.025485218 -326.64664 0 959000 -326.64664 -326.64664 -0.0029769493 -0.0053022846 -0.0015994729 -0.0020290905 -326.64664 0 959100 -326.64664 -326.64664 -1.0907967e-06 1.4370225e-06 4.1666904e-06 -8.876103e-06 -326.64664 0 959139 -326.64664 -326.64664 -4.9488079e-07 3.2787123e-07 -1.0161722e-07 -1.7108964e-06 -326.64664 0 Loop time of 1.11496 on 1 procs for 765 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.637930704 -326.646643569 -326.646643569 Force two-norm initial, final = 1.54748 7.97035e-09 Force max component initial, final = 1.4604 2.13524e-09 Final line search alpha, max atom move = 1 2.13524e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91935 | 0.91935 | 0.91935 | 0.0 | 82.46 Neigh | 0.056925 | 0.056925 | 0.056925 | 0.0 | 5.11 Comm | 0.037679 | 0.037679 | 0.037679 | 0.0 | 3.38 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.0014813 | 0.0014813 | 0.0014813 | 0.0 | 0.13 Other | | 0.0993 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959139 -326.79857 -326.79857 -272.63085 186.99536 127.79454 -1132.6825 -326.79857 0 959200 -326.80658 -326.80658 -53.031945 -123.4687 -117.66829 82.041154 -326.80658 0 959300 -326.8069 -326.8069 -0.72847295 -5.2067467 2.7785693 0.24275855 -326.8069 0 959400 -326.80691 -326.80691 0.8196833 -6.131497 2.9958998 5.5946471 -326.80691 0 959500 -326.80692 -326.80692 -0.0055974252 -1.4894476 0.75253079 0.72012452 -326.80692 0 959600 -326.80692 -326.80692 -0.39672754 -0.35906505 -0.68399479 -0.14712278 -326.80692 0 959700 -326.80692 -326.80692 0.0016541637 0.10769713 0.0075451692 -0.11027981 -326.80692 0 959800 -326.80692 -326.80692 0.0028659503 -0.043395088 0.029540857 0.022452082 -326.80692 0 959900 -326.80692 -326.80692 -0.00095522868 -0.00076844999 -0.0010404695 -0.0010567665 -326.80692 0 960000 -326.80692 -326.80692 -2.8074909e-05 -4.7963916e-05 -4.2250868e-05 5.9900589e-06 -326.80692 0 960100 -326.80692 -326.80692 3.748e-09 -1.3346363e-08 -4.5189663e-08 6.9780026e-08 -326.80692 0 960200 -326.80692 -326.80692 1.2030083e-09 2.9993011e-10 -2.0909995e-10 3.5181946e-09 -326.80692 0 960237 -326.80692 -326.80692 1.8147946e-10 5.6564553e-10 3.6702673e-10 -3.8823388e-10 -326.80692 0 Loop time of 1.60836 on 1 procs for 1098 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.798565555 -326.806915715 -326.806915715 Force two-norm initial, final = 1.49188 2.45862e-12 Force max component initial, final = 1.41286 7.05189e-13 Final line search alpha, max atom move = 1 7.05189e-13 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3158 | 1.3158 | 1.3158 | 0.0 | 81.81 Neigh | 0.093976 | 0.093976 | 0.093976 | 0.0 | 5.84 Comm | 0.054558 | 0.054558 | 0.054558 | 0.0 | 3.39 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.02 Modify | 0.0021009 | 0.0021009 | 0.0021009 | 0.0 | 0.13 Other | | 0.1416 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 136 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960237 -326.94923 -326.94923 -306.1059 -17.764105 155.07729 -1055.6309 -326.94923 0 960300 -326.95634 -326.95634 -23.593618 -27.89968 -13.374647 -29.506527 -326.95634 0 960400 -326.95656 -326.95656 6.6970324 16.445907 -4.7644379 8.4096281 -326.95656 0 960500 -326.95656 -326.95656 0.80432436 1.1058212 0.0095402963 1.2976116 -326.95656 0 960600 -326.95656 -326.95656 -0.40297705 -0.37997566 -0.22466322 -0.60429227 -326.95656 0 960700 -326.95656 -326.95656 -0.00014706045 -0.0095666086 -0.03825103 0.047376457 -326.95656 0 960800 -326.95656 -326.95656 -0.00014437714 -0.00092487372 0.00027140783 0.00022033447 -326.95656 0 960900 -326.95656 -326.95656 -1.5191374e-05 -6.0180535e-05 -3.886576e-06 1.8492988e-05 -326.95656 0 961000 -326.95656 -326.95656 2.9323613e-08 1.8970389e-07 -3.017872e-07 2.0005415e-07 -326.95656 0 961006 -326.95656 -326.95656 2.2847018e-08 6.1730784e-08 -1.0727188e-08 1.7537459e-08 -326.95656 0 Loop time of 1.13246 on 1 procs for 769 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.949229615 -326.956562284 -326.956562284 Force two-norm initial, final = 1.37916 1.18009e-10 Force max component initial, final = 1.31631 7.69415e-11 Final line search alpha, max atom move = 1 7.69415e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92664 | 0.92664 | 0.92664 | 0.0 | 81.83 Neigh | 0.066176 | 0.066176 | 0.066176 | 0.0 | 5.84 Comm | 0.038514 | 0.038514 | 0.038514 | 0.0 | 3.40 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.0014622 | 0.0014622 | 0.0014622 | 0.0 | 0.13 Other | | 0.09943 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961006 -327.07869 -327.07869 -254.38215 -76.20037 201.21472 -888.16081 -327.07869 0 961100 -327.08401 -327.08401 6.1659018 3.3183753 3.4764034 11.702927 -327.08401 0 961200 -327.08402 -327.08402 -3.1734527 -3.0700891 -1.764778 -4.685491 -327.08402 0 961300 -327.08403 -327.08403 -0.72462017 -0.83174981 -1.2820502 -0.060060542 -327.08403 0 961400 -327.08403 -327.08403 0.0004320015 -0.0063288778 -0.017221354 0.024846236 -327.08403 0 961500 -327.08403 -327.08403 -0.0025579062 -0.001230784 -0.0066264017 0.00018346709 -327.08403 0 961600 -327.08403 -327.08403 -2.3688207e-05 -1.0994295e-05 -3.5715801e-05 -2.4354526e-05 -327.08403 0 961665 -327.08403 -327.08403 -3.8104982e-07 3.8095226e-07 -1.9633152e-06 4.392135e-07 -327.08403 0 Loop time of 0.981751 on 1 procs for 659 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.078694717 -327.084025743 -327.084025743 Force two-norm initial, final = 1.17955 2.79906e-09 Force max component initial, final = 1.1071 2.44628e-09 Final line search alpha, max atom move = 1 2.44628e-09 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79291 | 0.79291 | 0.79291 | 0.0 | 80.77 Neigh | 0.067894 | 0.067894 | 0.067894 | 0.0 | 6.92 Comm | 0.034049 | 0.034049 | 0.034049 | 0.0 | 3.47 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.0012696 | 0.0012696 | 0.0012696 | 0.0 | 0.13 Other | | 0.08545 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961665 -327.17607 -327.17607 -153.02459 -105.05472 260.10471 -614.12377 -327.17607 0 961700 -327.17849 -327.17849 -64.574136 -72.482345 -89.280701 -31.959361 -327.17849 0 961800 -327.17879 -327.17879 11.105618 19.088401 12.149287 2.0791663 -327.17879 0 961900 -327.1788 -327.1788 0.075816294 0.76796477 -2.3919397 1.8514238 -327.1788 0 962000 -327.1788 -327.1788 0.22277549 0.12913204 0.3833947 0.15579974 -327.1788 0 962100 -327.1788 -327.1788 0.0514871 0.172276 0.096233745 -0.11404844 -327.1788 0 962200 -327.1788 -327.1788 -0.02458087 -0.048663817 0.018431949 -0.043510743 -327.1788 0 962255 -327.1788 -327.1788 0.00060971073 0.015368894 -0.051937968 0.038398206 -327.1788 0 Loop time of 0.908482 on 1 procs for 590 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 = -327.176066219 -327.178796252 -327.178796252 Force two-norm initial, final = 0.870456 8.35915e-05 Force max component initial, final = 0.765283 6.47006e-05 Final line search alpha, max atom move = 1 6.47006e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72081 | 0.72081 | 0.72081 | 0.0 | 79.34 Neigh | 0.074924 | 0.074924 | 0.074924 | 0.0 | 8.25 Comm | 0.033683 | 0.033683 | 0.033683 | 0.0 | 3.71 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.13 Other | | 0.07771 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962255 -327.23328 -327.23328 -107.90009 -232.51335 270.89816 -362.08508 -327.23328 0 962300 -327.23425 -327.23425 -34.385414 -44.496368 -38.23237 -20.427503 -327.23425 0 962400 -327.23429 -327.23429 0.55377222 -0.44535345 1.1428087 0.96386144 -327.23429 0 962500 -327.23429 -327.23429 -0.30605343 0.095280349 -1.31905 0.3056094 -327.23429 0 962600 -327.23429 -327.23429 -0.057605714 0.70471695 -0.98817213 0.11063804 -327.23429 0 962700 -327.23429 -327.23429 -0.0070943094 -0.0051293238 -0.016257352 0.00010374807 -327.23429 0 962800 -327.23429 -327.23429 -0.0045346073 -0.02218197 -0.0062298272 0.014807976 -327.23429 0 962838 -327.23429 -327.23429 -0.00028630376 -0.0013109217 -0.0011851572 0.0016371677 -327.23429 0 Loop time of 0.853328 on 1 procs for 583 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.233277067 -327.234292649 -327.234292649 Force two-norm initial, final = 0.647704 3.02007e-06 Force max component initial, final = 0.451126 2.03989e-06 Final line search alpha, max atom move = 1 2.03989e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70318 | 0.70318 | 0.70318 | 0.0 | 82.40 Neigh | 0.044716 | 0.044716 | 0.044716 | 0.0 | 5.24 Comm | 0.02867 | 0.02867 | 0.02867 | 0.0 | 3.36 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.13 Other | | 0.07545 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 64 Dangerous builds = 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 : 962838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962838 -327.24972 -327.24972 6.6627149 -235.30885 336.26132 -80.964317 -327.24972 0 962900 -327.24988 -327.24988 2.3675754 1.1319032 2.4815089 3.489314 -327.24988 0 963000 -327.24988 -327.24988 -0.29865725 -0.40984928 0.33241498 -0.81853744 -327.24988 0 963100 -327.24988 -327.24988 0.70018003 0.75226013 0.59878696 0.74949301 -327.24988 0 963200 -327.24988 -327.24988 -0.0077916042 0.076246422 -0.52427932 0.42465809 -327.24988 0 963300 -327.24988 -327.24988 -0.020262408 -0.027957758 -0.012089127 -0.020740341 -327.24988 0 Loop time of 0.650373 on 1 procs for 462 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.2497209 -327.249879174 -327.249879174 Force two-norm initial, final = 0.522624 7.21268e-05 Force max component initial, final = 0.418905 3.48357e-05 Final line search alpha, max atom move = 1 3.48357e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55539 | 0.55539 | 0.55539 | 0.0 | 85.40 Neigh | 0.013989 | 0.013989 | 0.013989 | 0.0 | 2.15 Comm | 0.020696 | 0.020696 | 0.020696 | 0.0 | 3.18 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.13 Other | | 0.05934 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 20 Dangerous builds = 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 : 963300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963300 -327.22963 -327.22963 30.914499 -406.83765 355.48163 144.09951 -327.22963 0 963400 -327.22993 -327.22993 -1.9177429 -6.1330373 0.93670777 -0.55689904 -327.22993 0 963500 -327.22993 -327.22993 -0.080029226 -1.3454865 -0.56134073 1.6667395 -327.22993 0 963600 -327.22993 -327.22993 -0.0075581127 -0.023958033 0.11003222 -0.10874853 -327.22993 0 963700 -327.22993 -327.22993 -0.025347897 -0.038361225 -0.024629185 -0.013053282 -327.22993 0 963800 -327.22993 -327.22993 -1.543242e-05 -9.429886e-06 -2.5981434e-05 -1.0885942e-05 -327.22993 0 963900 -327.22993 -327.22993 -3.2948772e-07 9.2510954e-07 1.9463064e-06 -3.8598791e-06 -327.22993 0 964000 -327.22993 -327.22993 -1.7704062e-08 4.7313295e-09 -4.0014874e-08 -1.7828643e-08 -327.22993 0 964067 -327.22993 -327.22993 -9.7167691e-09 -1.2765197e-08 -2.3575603e-08 7.1904934e-09 -327.22993 0 Loop time of 1.07562 on 1 procs for 767 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 = -327.229625023 -327.229934201 -327.229934201 Force two-norm initial, final = 0.698973 3.50978e-11 Force max component initial, final = 0.50683 2.9363e-11 Final line search alpha, max atom move = 1 2.9363e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92653 | 0.92653 | 0.92653 | 0.0 | 86.14 Neigh | 0.015352 | 0.015352 | 0.015352 | 0.0 | 1.43 Comm | 0.033734 | 0.033734 | 0.033734 | 0.0 | 3.14 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0014279 | 0.0014279 | 0.0014279 | 0.0 | 0.13 Other | | 0.09837 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 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 : 964067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964067 -327.18084 -327.18084 79.016857 -450.28506 357.28721 330.04842 -327.18084 0 964100 -327.1817 -327.1817 0.97039561 -13.98041 38.199278 -21.307682 -327.1817 0 964200 -327.18175 -327.18175 -1.7255683 -0.07595031 -0.89428531 -4.2064692 -327.18175 0 964300 -327.18175 -327.18175 -1.2307966 -2.0811413 -1.7998357 0.18858703 -327.18175 0 964400 -327.18175 -327.18175 -0.052687559 -0.18239686 0.079695033 -0.055360855 -327.18175 0 964500 -327.18175 -327.18175 -0.00090889782 -0.0011607849 -0.0017623285 0.00019641986 -327.18175 0 964568 -327.18175 -327.18175 -7.2191941e-06 6.500581e-05 -6.2414091e-05 -2.4249301e-05 -327.18175 0 Loop time of 0.732818 on 1 procs for 501 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 = -327.180842178 -327.181749184 -327.181749184 Force two-norm initial, final = 0.834747 1.32992e-07 Force max component initial, final = 0.560973 8.10192e-08 Final line search alpha, max atom move = 1 8.10192e-08 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60386 | 0.60386 | 0.60386 | 0.0 | 82.40 Neigh | 0.038369 | 0.038369 | 0.038369 | 0.0 | 5.24 Comm | 0.024628 | 0.024628 | 0.024628 | 0.0 | 3.36 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.13 Other | | 0.06484 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 55 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964568 -327.114 -327.114 110.97711 -459.00623 341.51572 450.42184 -327.114 0 964600 -327.1154 -327.1154 16.394502 3.3409242 -9.2538144 55.096397 -327.1154 0 964700 -327.1155 -327.1155 -0.17650642 2.1853942 -1.2299326 -1.4849808 -327.1155 0 964800 -327.1155 -327.1155 -0.26159804 0.94641168 -0.21333622 -1.5178696 -327.1155 0 964900 -327.1155 -327.1155 -0.53072664 -0.016175413 -0.79685538 -0.77914913 -327.1155 0 964973 -327.1155 -327.1155 -0.0043699018 -0.0038575824 -0.0055916851 -0.0036604381 -327.1155 0 Loop time of 0.621102 on 1 procs for 405 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.11399836 -327.115497507 -327.115497507 Force two-norm initial, final = 0.92201 1.50506e-05 Force max component initial, final = 0.571884 6.96594e-06 Final line search alpha, max atom move = 1 6.96594e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4899 | 0.4899 | 0.4899 | 0.0 | 78.88 Neigh | 0.055865 | 0.055865 | 0.055865 | 0.0 | 8.99 Comm | 0.022001 | 0.022001 | 0.022001 | 0.0 | 3.54 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.12 Other | | 0.05243 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964973 -327.03949 -327.03949 126.22409 -435.85403 310.94234 503.58396 -327.03949 0 965000 -327.0411 -327.0411 -13.735643 -76.286512 79.130208 -44.050625 -327.0411 0 965100 -327.04126 -327.04126 -1.1831818 -1.8194666 -4.3443829 2.6143043 -327.04126 0 965200 -327.04126 -327.04126 -0.73361383 0.0010869036 -2.1216982 -0.080230203 -327.04126 0 965300 -327.04126 -327.04126 0.74932805 0.22700509 1.1557693 0.86520976 -327.04126 0 965400 -327.04126 -327.04126 -0.0062374221 -0.0059559324 -0.0067924829 -0.0059638511 -327.04126 0 965500 -327.04126 -327.04126 7.0399017e-07 -5.2120858e-07 -8.5810737e-06 1.1214253e-05 -327.04126 0 Loop time of 0.754962 on 1 procs for 527 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 = -327.039485469 -327.04126056 -327.04126056 Force two-norm initial, final = 0.933874 2.40126e-08 Force max component initial, final = 0.627496 1.39723e-08 Final line search alpha, max atom move = 1 1.39723e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63528 | 0.63528 | 0.63528 | 0.0 | 84.15 Neigh | 0.025925 | 0.025925 | 0.025925 | 0.0 | 3.43 Comm | 0.024671 | 0.024671 | 0.024671 | 0.0 | 3.27 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.13 Other | | 0.06795 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 965500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965500 -326.96635 -326.96635 142.91356 -365.06664 291.3256 502.48173 -326.96635 0 965600 -326.96805 -326.96805 2.9758422 4.5777944 2.3027148 2.0470174 -326.96805 0 965700 -326.96805 -326.96805 0.12685735 1.021056 0.74775371 -1.3882377 -326.96805 0 965800 -326.96805 -326.96805 -1.6883238 -1.5110784 -1.1733207 -2.3805722 -326.96805 0 965900 -326.96805 -326.96805 0.22511904 0.27155089 0.24871002 0.1550962 -326.96805 0 966000 -326.96805 -326.96805 0.0041074219 0.0056877463 0.0019986676 0.0046358519 -326.96805 0 966004 -326.96805 -326.96805 0.00090805116 0.008654553 -0.00048294772 -0.0054474518 -326.96805 0 Loop time of 0.746602 on 1 procs for 504 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 = -326.966347928 -326.968053514 -326.968053514 Force two-norm initial, final = 0.873823 1.3011e-05 Force max component initial, final = 0.626206 1.07898e-05 Final line search alpha, max atom move = 1 1.07898e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60688 | 0.60688 | 0.60688 | 0.0 | 81.29 Neigh | 0.04756 | 0.04756 | 0.04756 | 0.0 | 6.37 Comm | 0.025619 | 0.025619 | 0.025619 | 0.0 | 3.43 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.13 Other | | 0.06543 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 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 : 966004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966004 -326.9023 -326.9023 162.43993 -266.33382 260.4649 493.18872 -326.9023 0 966100 -326.90375 -326.90375 -4.6445152 2.1686604 -12.124198 -3.9780074 -326.90375 0 966200 -326.90376 -326.90376 1.0656735 0.092171002 1.9219382 1.1829114 -326.90376 0 966300 -326.90376 -326.90376 0.37900109 -0.6672061 0.24132495 1.5628844 -326.90376 0 966400 -326.90376 -326.90376 -0.084921535 -0.032305949 -0.14392266 -0.078535992 -326.90376 0 966500 -326.90376 -326.90376 -0.00067681896 -0.0075260149 -0.0092091763 0.014704734 -326.90376 0 966600 -326.90376 -326.90376 -3.8514456e-06 -3.3607418e-05 3.537687e-05 -1.3323788e-05 -326.90376 0 966605 -326.90376 -326.90376 0.00010558964 0.00070973774 -0.00049273302 9.9764194e-05 -326.90376 0 Loop time of 0.864572 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.902300647 -326.90376082 -326.90376082 Force two-norm initial, final = 0.787505 1.09143e-06 Force max component initial, final = 0.614717 8.84935e-07 Final line search alpha, max atom move = 1 8.84935e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72292 | 0.72292 | 0.72292 | 0.0 | 83.62 Neigh | 0.033465 | 0.033465 | 0.033465 | 0.0 | 3.87 Comm | 0.028644 | 0.028644 | 0.028644 | 0.0 | 3.31 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.03 Modify | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.13 Other | | 0.07817 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 48 Dangerous builds = 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 : 966605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966605 -326.85244 -326.85244 138.85554 -201.03006 220.76301 396.83367 -326.85244 0 966700 -326.85338 -326.85338 3.0154375 1.8820025 7.2443181 -0.080008174 -326.85338 0 966800 -326.85338 -326.85338 -0.55222925 -0.16728376 -0.55692121 -0.93248279 -326.85338 0 966900 -326.85338 -326.85338 -0.30735333 -0.28572948 -0.39802445 -0.23830606 -326.85338 0 967000 -326.85338 -326.85338 0.018224039 -0.084004395 0.26000922 -0.12133271 -326.85338 0 967100 -326.85338 -326.85338 -0.0015721399 -0.0013249173 0.00035860619 -0.0037501085 -326.85338 0 967108 -326.85338 -326.85338 -6.0608966e-05 -0.00069782899 -0.00076180304 0.0012778051 -326.85338 0 Loop time of 0.728358 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.852444437 -326.853383495 -326.853383495 Force two-norm initial, final = 0.632426 6.14307e-06 Force max component initial, final = 0.494704 1.59291e-06 Final line search alpha, max atom move = 1 1.59291e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60428 | 0.60428 | 0.60428 | 0.0 | 82.96 Neigh | 0.033466 | 0.033466 | 0.033466 | 0.0 | 4.59 Comm | 0.024309 | 0.024309 | 0.024309 | 0.0 | 3.34 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.13 Other | | 0.0652 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 967108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967108 -326.82025 -326.82025 57.398322 -170.99979 121.60925 221.58551 -326.82025 0 967200 -326.82059 -326.82059 -0.042002282 -1.6232247 3.3478734 -1.8506555 -326.82059 0 967300 -326.82059 -326.82059 0.57362346 1.1609084 -0.24256355 0.80252555 -326.82059 0 967400 -326.82059 -326.82059 0.017921148 0.042241763 0.013853538 -0.0023318573 -326.82059 0 967500 -326.82059 -326.82059 -5.1844118e-05 -0.00015812962 0.00022287454 -0.00022027728 -326.82059 0 967568 -326.82059 -326.82059 -7.0484124e-05 6.9128318e-05 -0.00042981701 0.00014923632 -326.82059 0 Loop time of 0.669403 on 1 procs for 460 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 = -326.820254944 -326.820594647 -326.820594647 Force two-norm initial, final = 0.388868 5.75356e-07 Force max component initial, final = 0.276275 5.35897e-07 Final line search alpha, max atom move = 1 5.35897e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55675 | 0.55675 | 0.55675 | 0.0 | 83.17 Neigh | 0.028875 | 0.028875 | 0.028875 | 0.0 | 4.31 Comm | 0.022062 | 0.022062 | 0.022062 | 0.0 | 3.30 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.13 Other | | 0.06069 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967568 -326.80669 -326.80669 8.1008455 -85.042646 23.857297 85.487886 -326.80669 0 967600 -326.80674 -326.80674 -3.0791265 4.3182111 -7.2586153 -6.2969754 -326.80674 0 967700 -326.80674 -326.80674 0.39291486 -0.4868294 0.93861891 0.72695507 -326.80674 0 967800 -326.80674 -326.80674 0.18387156 -0.39544747 0.47088489 0.47617726 -326.80674 0 967900 -326.80674 -326.80674 0.094432716 0.094745739 0.31025408 -0.12170167 -326.80674 0 967980 -326.80674 -326.80674 -0.00095979869 -0.0075713517 0.0052553042 -0.00056334858 -326.80674 0 Loop time of 0.576279 on 1 procs for 412 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 = -326.806689017 -326.806741798 -326.806741798 Force two-norm initial, final = 0.156383 1.39297e-05 Force max component initial, final = 0.106594 9.44121e-06 Final line search alpha, max atom move = 1 9.44121e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49272 | 0.49272 | 0.49272 | 0.0 | 85.50 Neigh | 0.011204 | 0.011204 | 0.011204 | 0.0 | 1.94 Comm | 0.018415 | 0.018415 | 0.018415 | 0.0 | 3.20 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.13 Other | | 0.05306 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 16 Dangerous builds = 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 : 967980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967980 -326.81161 -326.81161 -6.1669549 37.385629 -14.840587 -41.045907 -326.81161 0 968000 -326.81163 -326.81163 -5.3601908 -12.103136 -2.7823022 -1.1951347 -326.81163 0 968100 -326.81163 -326.81163 -0.29909579 0.46358344 -1.3697371 0.0088662602 -326.81163 0 968200 -326.81163 -326.81163 0.27319047 0.5373369 0.37535962 -0.093125121 -326.81163 0 968300 -326.81163 -326.81163 -0.061876708 -0.072674315 -0.025686087 -0.08726972 -326.81163 0 968400 -326.81163 -326.81163 -0.00070619953 -0.016334274 -0.0034249945 0.01764067 -326.81163 0 968500 -326.81163 -326.81163 -0.00022810563 -0.00026197847 -0.00013500473 -0.00028733371 -326.81163 0 968575 -326.81163 -326.81163 -4.4063018e-06 8.2535693e-06 7.3468547e-06 -2.8819329e-05 -326.81163 0 Loop time of 0.82574 on 1 procs for 595 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 = -326.811607625 -326.811630249 -326.811630249 Force two-norm initial, final = 0.0748263 4.18473e-08 Force max component initial, final = 0.0511804 3.59354e-08 Final line search alpha, max atom move = 1 3.59354e-08 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71266 | 0.71266 | 0.71266 | 0.0 | 86.31 Neigh | 0.0082798 | 0.0082798 | 0.0082798 | 0.0 | 1.00 Comm | 0.026239 | 0.026239 | 0.026239 | 0.0 | 3.18 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0011296 | 0.0011296 | 0.0011296 | 0.0 | 0.14 Other | | 0.07725 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 12 Dangerous builds = 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 : 968575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968575 -326.8366 -326.8366 60.841874 228.03776 19.540314 -65.052455 -326.8366 0 968600 -326.83671 -326.83671 -7.9242861 -15.102082 -1.5082255 -7.162551 -326.83671 0 968700 -326.83671 -326.83671 0.30014559 -0.27295124 0.39047746 0.78291054 -326.83671 0 968800 -326.83671 -326.83671 -0.0242121 0.040113082 0.17632179 -0.28907117 -326.83671 0 968900 -326.83671 -326.83671 0.10278936 -0.024109526 0.13657584 0.19590176 -326.83671 0 969000 -326.83671 -326.83671 -0.0037605666 -0.005213169 -0.0030713887 -0.002997142 -326.83671 0 969006 -326.83671 -326.83671 -0.00011028633 0.000100729 0.00011430323 -0.00054589121 -326.83671 0 Loop time of 0.598446 on 1 procs for 431 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.83659721 -326.836713762 -326.836713762 Force two-norm initial, final = 0.301266 1.50308e-06 Force max component initial, final = 0.284339 6.80737e-07 Final line search alpha, max atom move = 1 6.80737e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51513 | 0.51513 | 0.51513 | 0.0 | 86.08 Neigh | 0.0069945 | 0.0069945 | 0.0069945 | 0.0 | 1.17 Comm | 0.01922 | 0.01922 | 0.01922 | 0.0 | 3.21 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.14 Other | | 0.05612 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 969006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969006 -326.88011 -326.88011 -72.824887 226.8395 -185.30281 -260.01135 -326.88011 0 969100 -326.88076 -326.88076 -2.0584887 -4.7686704 -0.16237009 -1.2444255 -326.88076 0 969200 -326.88077 -326.88077 3.6945591 5.5666254 14.039064 -8.5220123 -326.88077 0 969300 -326.88077 -326.88077 -0.29546626 1.1291034 0.012911987 -2.0284141 -326.88077 0 969400 -326.88077 -326.88077 -0.75897021 -0.64032514 -1.15777 -0.47881548 -326.88077 0 969500 -326.88077 -326.88077 -0.040679293 0.22974165 0.076023426 -0.42780295 -326.88077 0 969600 -326.88077 -326.88077 0.024770784 0.033834018 -0.022550128 0.063028463 -326.88077 0 969700 -326.88077 -326.88077 -0.018275912 0.0032180056 -0.019344946 -0.038700796 -326.88077 0 969730 -326.88077 -326.88077 0.0008484264 -0.0019263757 0.0048794846 -0.0004078297 -326.88077 0 Loop time of 1.03034 on 1 procs for 724 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.880107336 -326.880770569 -326.880770569 Force two-norm initial, final = 0.500594 1.73075e-05 Force max component initial, final = 0.324225 6.08473e-06 Final line search alpha, max atom move = 1 6.08473e-06 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86326 | 0.86326 | 0.86326 | 0.0 | 83.78 Neigh | 0.037836 | 0.037836 | 0.037836 | 0.0 | 3.67 Comm | 0.034095 | 0.034095 | 0.034095 | 0.0 | 3.31 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0014064 | 0.0014064 | 0.0014064 | 0.0 | 0.14 Other | | 0.09356 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 969730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969730 -326.93845 -326.93845 -130.68656 270.60201 -221.06931 -441.59237 -326.93845 0 969800 -326.93963 -326.93963 -36.996544 -47.370328 -46.029156 -17.590147 -326.93963 0 969900 -326.93967 -326.93967 -0.60463905 0.6873174 -6.1752824 3.6740478 -326.93967 0 970000 -326.93967 -326.93967 0.94171743 1.7804344 0.8988395 0.14587844 -326.93967 0 970100 -326.93967 -326.93967 -0.14954611 -0.14244211 -0.20138038 -0.10481586 -326.93967 0 970200 -326.93967 -326.93967 -0.00095698754 -0.046598759 0.014107741 0.029620056 -326.93967 0 970282 -326.93967 -326.93967 0.022066965 0.012350299 0.023522463 0.030328134 -326.93967 0 Loop time of 0.831309 on 1 procs for 552 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.938448722 -326.939674712 -326.939674712 Force two-norm initial, final = 0.717001 5.05614e-05 Force max component initial, final = 0.550604 3.78171e-05 Final line search alpha, max atom move = 1 3.78171e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65889 | 0.65889 | 0.65889 | 0.0 | 79.26 Neigh | 0.069725 | 0.069725 | 0.069725 | 0.0 | 8.39 Comm | 0.029654 | 0.029654 | 0.029654 | 0.0 | 3.57 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.13 Other | | 0.07184 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970282 -327.00709 -327.00709 -146.44981 313.1038 -283.5632 -468.89004 -327.00709 0 970300 -327.0084 -327.0084 8.075479 135.86136 -25.452286 -86.182634 -327.0084 0 970400 -327.00865 -327.00865 -3.1496746 -0.35871033 -6.4699406 -2.6203729 -327.00865 0 970500 -327.00866 -327.00866 -0.34265261 -0.018036773 0.13431877 -1.1442398 -327.00866 0 970600 -327.00866 -327.00866 -0.43673252 0.11391269 -1.0812838 -0.34282645 -327.00866 0 970700 -327.00866 -327.00866 -0.017363615 -0.012121585 0.0059794322 -0.045948692 -327.00866 0 970790 -327.00866 -327.00866 -7.3599457e-05 0.00020962332 0.0021943449 -0.0026247666 -327.00866 0 Loop time of 0.774921 on 1 procs for 508 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.007089517 -327.008657405 -327.008657405 Force two-norm initial, final = 0.804718 4.54101e-06 Force max component initial, final = 0.584557 3.27242e-06 Final line search alpha, max atom move = 1 3.27242e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60828 | 0.60828 | 0.60828 | 0.0 | 78.50 Neigh | 0.071276 | 0.071276 | 0.071276 | 0.0 | 9.20 Comm | 0.027929 | 0.027929 | 0.027929 | 0.0 | 3.60 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.13 Other | | 0.06629 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970790 -327.07892 -327.07892 -116.1247 407.50143 -280.9408 -474.93474 -327.07892 0 970800 -327.0802 -327.0802 -188.14755 12.428154 -304.51608 -272.35471 -327.0802 0 970900 -327.08059 -327.08059 -5.7488561 -5.1108333 -1.3330742 -10.802661 -327.08059 0 971000 -327.08059 -327.08059 1.2077772 1.4267275 1.03519 1.161414 -327.08059 0 971100 -327.08059 -327.08059 0.050820311 0.058926594 0.041608917 0.051925421 -327.08059 0 971200 -327.08059 -327.08059 -0.00064491314 0.0016827512 -0.0003014715 -0.0033160191 -327.08059 0 971300 -327.08059 -327.08059 -8.3518372e-07 -2.7611661e-06 -1.6574188e-06 1.9130337e-06 -327.08059 0 971400 -327.08059 -327.08059 6.1863784e-09 1.4925239e-08 -3.6052959e-09 7.239192e-09 -327.08059 0 971430 -327.08059 -327.08059 -4.1287941e-09 -1.0108766e-08 1.0117245e-10 -2.3787887e-09 -327.08059 0 Loop time of 0.924274 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.078921767 -327.080594289 -327.080594289 Force two-norm initial, final = 0.872299 1.46496e-11 Force max component initial, final = 0.591998 1.25952e-11 Final line search alpha, max atom move = 1 1.25952e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76513 | 0.76513 | 0.76513 | 0.0 | 82.78 Neigh | 0.043999 | 0.043999 | 0.043999 | 0.0 | 4.76 Comm | 0.03115 | 0.03115 | 0.03115 | 0.0 | 3.37 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.13 Other | | 0.08259 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 63 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 : 971430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971430 -327.14524 -327.14524 -105.20236 437.46638 -313.60241 -439.47105 -327.14524 0 971500 -327.14672 -327.14672 2.1824089 8.0696333 -20.705186 19.18278 -327.14672 0 971600 -327.14675 -327.14675 -2.9737057 -3.8472919 -3.2925678 -1.7812575 -327.14675 0 971700 -327.14675 -327.14675 0.27302151 0.16508131 0.031561963 0.62242125 -327.14675 0 971800 -327.14675 -327.14675 -0.0016391489 0.12486614 0.0028803576 -0.13266395 -327.14675 0 971900 -327.14675 -327.14675 -0.0057872023 -0.0061240002 -0.013942845 0.0027052384 -327.14675 0 972000 -327.14675 -327.14675 0.0080676291 0.0034032356 0.0061452705 0.014654381 -327.14675 0 972084 -327.14675 -327.14675 -0.02139045 -0.024559807 -0.01065322 -0.028958323 -327.14675 0 Loop time of 0.941514 on 1 procs for 654 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 = -327.145242675 -327.146747809 -327.146747809 Force two-norm initial, final = 0.880991 4.9889e-05 Force max component initial, final = 0.547723 3.6095e-05 Final line search alpha, max atom move = 1 3.6095e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77832 | 0.77832 | 0.77832 | 0.0 | 82.67 Neigh | 0.045734 | 0.045734 | 0.045734 | 0.0 | 4.86 Comm | 0.031637 | 0.031637 | 0.031637 | 0.0 | 3.36 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0012503 | 0.0012503 | 0.0012503 | 0.0 | 0.13 Other | | 0.08441 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 972084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972084 -327.1977 -327.1977 -115.84344 383.12333 -335.42982 -395.22383 -327.1977 0 972100 -327.19865 -327.19865 -18.415876 -29.267153 -15.840297 -10.140179 -327.19865 0 972200 -327.19882 -327.19882 3.6906828 1.7139627 4.5432217 4.814864 -327.19882 0 972300 -327.19882 -327.19882 0.92145081 1.0493214 1.259473 0.45555805 -327.19882 0 972400 -327.19882 -327.19882 0.4622786 0.3976201 1.2679462 -0.27873047 -327.19882 0 972500 -327.19882 -327.19882 -0.0041980125 -0.0050813463 -0.0028464864 -0.0046662048 -327.19882 0 972600 -327.19882 -327.19882 -0.0021216859 -0.0022967424 -0.002333075 -0.0017352403 -327.19882 0 972700 -327.19882 -327.19882 -4.2036657e-05 -7.7423092e-05 -8.9932979e-05 4.1246099e-05 -327.19882 0 972800 -327.19882 -327.19882 1.7789208e-07 2.2523989e-07 1.434612e-07 1.6497514e-07 -327.19882 0 972900 -327.19882 -327.19882 1.5194761e-08 1.7639333e-08 1.9364153e-08 8.580797e-09 -327.19882 0 972974 -327.19882 -327.19882 -8.5756867e-10 -9.5971524e-10 -1.1053615e-09 -5.0762921e-10 -327.19882 0 Loop time of 1.28376 on 1 procs for 890 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 = -327.197701253 -327.198824821 -327.198824821 Force two-norm initial, final = 0.814198 2.56279e-12 Force max component initial, final = 0.492521 1.37764e-12 Final line search alpha, max atom move = 1 1.37764e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0627 | 1.0627 | 1.0627 | 0.0 | 82.78 Neigh | 0.059608 | 0.059608 | 0.059608 | 0.0 | 4.64 Comm | 0.04371 | 0.04371 | 0.04371 | 0.0 | 3.40 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.02 Modify | 0.0017419 | 0.0017419 | 0.0017419 | 0.0 | 0.14 Other | | 0.1157 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972974 -327.22686 -327.22686 -44.411296 404.59634 -343.65705 -194.17318 -327.22686 0 973000 -327.2273 -327.2273 -2.3576323 -1.3726327 -9.4564779 3.7562136 -327.2273 0 973100 -327.22734 -327.22734 -1.6925715 -4.236531 -0.5846362 -0.25654727 -327.22734 0 973200 -327.22734 -327.22734 -2.794211 -4.6052738 0.064554726 -3.8419139 -327.22734 0 973300 -327.22735 -327.22735 -1.5712834 1.8831433 -4.6779593 -1.9190343 -327.22735 0 973400 -327.22735 -327.22735 0.94681032 -0.86049272 -0.44535931 4.146283 -327.22735 0 973500 -327.22735 -327.22735 0.27877245 0.21600727 -0.15889404 0.77920413 -327.22735 0 973600 -327.22735 -327.22735 0.011973539 0.033860271 -0.022922032 0.024982378 -327.22735 0 973700 -327.22735 -327.22735 -0.0031208476 -0.0026062842 -0.0024325339 -0.0043237248 -327.22735 0 973800 -327.22735 -327.22735 -8.5830154e-06 -2.8733879e-06 -1.3423154e-05 -9.4525041e-06 -327.22735 0 973844 -327.22735 -327.22735 2.3204804e-06 1.8550535e-06 5.2275309e-06 -1.2114306e-07 -327.22735 0 Loop time of 1.23377 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.226861497 -327.227348345 -327.227348345 Force two-norm initial, final = 0.708483 6.96696e-09 Force max component initial, final = 0.50414 6.51507e-09 Final line search alpha, max atom move = 1 6.51507e-09 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0389 | 1.0389 | 1.0389 | 0.0 | 84.21 Neigh | 0.040081 | 0.040081 | 0.040081 | 0.0 | 3.25 Comm | 0.040621 | 0.040621 | 0.040621 | 0.0 | 3.29 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.02 Modify | 0.0016809 | 0.0016809 | 0.0016809 | 0.0 | 0.14 Other | | 0.1122 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 58 Dangerous builds = 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 : 973844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973844 -327.22321 -327.22321 7.5800274 301.62578 -335.49366 56.607958 -327.22321 0 973900 -327.22333 -327.22333 0.098733355 1.5322599 -0.3239759 -0.91208393 -327.22333 0 974000 -327.22333 -327.22333 -0.44250783 -1.278223 -0.11796499 0.068664494 -327.22333 0 974100 -327.22333 -327.22333 0.055097747 0.52362773 -0.58037845 0.22204396 -327.22333 0 974200 -327.22333 -327.22333 -0.077772873 -0.59202276 0.55384205 -0.19513791 -327.22333 0 974300 -327.22333 -327.22333 0.0047510499 0.0086580374 0.0082207577 -0.0026256456 -327.22333 0 974400 -327.22333 -327.22333 7.0133944e-06 1.6293636e-05 2.066971e-05 -1.5923163e-05 -327.22333 0 974414 -327.22333 -327.22333 0.00017994635 0.00023504402 0.0002264948 7.8300215e-05 -327.22333 0 Loop time of 0.788819 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.223210538 -327.223330716 -327.223330716 Force two-norm initial, final = 0.567012 4.1929e-07 Force max component initial, final = 0.418016 2.92794e-07 Final line search alpha, max atom move = 1 2.92794e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68103 | 0.68103 | 0.68103 | 0.0 | 86.34 Neigh | 0.0083129 | 0.0083129 | 0.0083129 | 0.0 | 1.05 Comm | 0.024957 | 0.024957 | 0.024957 | 0.0 | 3.16 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0010884 | 0.0010884 | 0.0010884 | 0.0 | 0.14 Other | | 0.07326 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974414 -327.18076 -327.18076 86.200351 251.65629 -280.48473 287.42949 -327.18076 0 974500 -327.18144 -327.18144 -1.5938334 -1.8746408 -1.2247659 -1.6820936 -327.18144 0 974600 -327.18144 -327.18144 -0.97287948 -0.34901371 -0.64652635 -1.9230984 -327.18144 0 974700 -327.18144 -327.18144 0.10113647 0.39733865 0.0086864409 -0.10261568 -327.18144 0 974800 -327.18144 -327.18144 -0.25090407 -0.29622083 -0.1968114 -0.25967998 -327.18144 0 974900 -327.18144 -327.18144 -0.0072765889 -0.054911815 0.10623492 -0.073152868 -327.18144 0 974969 -327.18144 -327.18144 -0.0071386747 -0.010822955 -0.00067634529 -0.0099167239 -327.18144 0 Loop time of 0.783635 on 1 procs for 555 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 = -327.18075712 -327.18144121 -327.18144121 Force two-norm initial, final = 0.600919 1.83845e-05 Force max component initial, final = 0.358132 1.34842e-05 Final line search alpha, max atom move = 1 1.34842e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66015 | 0.66015 | 0.66015 | 0.0 | 84.24 Neigh | 0.024825 | 0.024825 | 0.024825 | 0.0 | 3.17 Comm | 0.025783 | 0.025783 | 0.025783 | 0.0 | 3.29 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.13 Other | | 0.0717 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 974969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974969 -327.09751 -327.09751 153.59112 141.71369 -246.53234 565.59201 -327.09751 0 975000 -327.09955 -327.09955 -23.70242 -9.0169684 -92.464938 30.374646 -327.09955 0 975100 -327.09972 -327.09972 -2.2993041 -6.6988882 3.306158 -3.505182 -327.09972 0 975200 -327.09973 -327.09973 -0.74712147 -0.95441958 -2.4561646 1.1692198 -327.09973 0 975300 -327.09973 -327.09973 0.31300101 -0.39952048 1.0639538 0.27456966 -327.09973 0 975400 -327.09973 -327.09973 -0.64875884 -0.6206736 -0.17563006 -1.1499729 -327.09973 0 975500 -327.09973 -327.09973 -0.43939541 -0.3545429 -0.59263365 -0.37100968 -327.09973 0 975600 -327.09973 -327.09973 -0.26366354 -0.36126379 -0.169572 -0.26015482 -327.09973 0 975700 -327.09973 -327.09973 -0.10810103 -0.12869006 -0.090149883 -0.10546316 -327.09973 0 975755 -327.09973 -327.09973 0.003146111 0.001219055 0.0011040871 0.0071151907 -327.09973 0 Loop time of 1.13553 on 1 procs for 786 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.097507343 -327.099728157 -327.099728157 Force two-norm initial, final = 0.816145 1.13581e-05 Force max component initial, final = 0.704779 8.86524e-06 Final line search alpha, max atom move = 1 8.86524e-06 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94028 | 0.94028 | 0.94028 | 0.0 | 82.81 Neigh | 0.052737 | 0.052737 | 0.052737 | 0.0 | 4.64 Comm | 0.038436 | 0.038436 | 0.038436 | 0.0 | 3.38 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.02 Modify | 0.001503 | 0.001503 | 0.001503 | 0.0 | 0.13 Other | | 0.1023 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 77 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 : 975755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975755 -326.9785 -326.9785 198.01074 84.004078 -272.25179 782.27993 -326.9785 0 975800 -326.98273 -326.98273 -8.7480671 5.8227219 -18.377679 -13.689245 -326.98273 0 975900 -326.9829 -326.9829 2.3524788 12.382301 -15.646444 10.32158 -326.9829 0 976000 -326.9829 -326.9829 -0.65023387 -4.6081395 1.820393 0.83704486 -326.9829 0 976100 -326.9829 -326.9829 -0.12571582 -0.5462551 0.21885159 -0.049743943 -326.9829 0 976200 -326.9829 -326.9829 -0.0012947498 0.0039220992 -0.0017270018 -0.0060793467 -326.9829 0 976263 -326.9829 -326.9829 -0.0052824004 -0.0064853602 0.0033386867 -0.012700528 -326.9829 0 Loop time of 0.750342 on 1 procs for 508 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.978502467 -326.982899644 -326.982899644 Force two-norm initial, final = 1.0797 1.83845e-05 Force max component initial, final = 0.974944 1.58264e-05 Final line search alpha, max atom move = 1 1.58264e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60383 | 0.60383 | 0.60383 | 0.0 | 80.47 Neigh | 0.053684 | 0.053684 | 0.053684 | 0.0 | 7.15 Comm | 0.026219 | 0.026219 | 0.026219 | 0.0 | 3.49 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.13 Other | | 0.0655 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976263 -326.83423 -326.83423 260.55383 -49.266646 -198.78545 1029.7136 -326.83423 0 976300 -326.8407 -326.8407 -31.055239 -31.252646 -2.3708208 -59.542251 -326.8407 0 976400 -326.84096 -326.84096 2.9281074 5.8550321 1.1900123 1.7392779 -326.84096 0 976500 -326.84096 -326.84096 -0.63166205 -1.1759838 -1.4606051 0.74160275 -326.84096 0 976600 -326.84096 -326.84096 -0.084883388 -0.30100655 -0.058457072 0.10481346 -326.84096 0 976700 -326.84096 -326.84096 -0.10579918 -0.47565434 -0.21389499 0.3721518 -326.84096 0 976800 -326.84096 -326.84096 -0.24270871 -0.14100113 -0.066306016 -0.520819 -326.84096 0 976900 -326.84096 -326.84096 -0.010073772 -0.060598264 -0.055267487 0.085644435 -326.84096 0 976963 -326.84096 -326.84096 0.0047212957 0.0068770924 0.0056244028 0.0016623918 -326.84096 0 Loop time of 1.03192 on 1 procs for 700 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.834228669 -326.840962799 -326.840962799 Force two-norm initial, final = 1.36074 1.17195e-05 Force max component initial, final = 1.28363 8.57619e-06 Final line search alpha, max atom move = 1 8.57619e-06 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83336 | 0.83336 | 0.83336 | 0.0 | 80.76 Neigh | 0.070538 | 0.070538 | 0.070538 | 0.0 | 6.84 Comm | 0.035884 | 0.035884 | 0.035884 | 0.0 | 3.48 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0013301 | 0.0013301 | 0.0013301 | 0.0 | 0.13 Other | | 0.09059 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976963 -326.67647 -326.67647 236.89067 -220.88062 -178.27759 1109.8302 -326.67647 0 977000 -326.684 -326.684 33.172377 -4.492194 23.461074 80.54825 -326.684 0 977100 -326.68459 -326.68459 17.610496 -8.0287598 19.922491 40.937757 -326.68459 0 977200 -326.6846 -326.6846 -0.17181106 -0.28233678 -0.055662678 -0.17743372 -326.6846 0 977300 -326.6846 -326.6846 0.40374804 0.80992621 -0.022352772 0.42367068 -326.6846 0 977400 -326.6846 -326.6846 -0.49192221 -0.33031648 -0.52835675 -0.61709339 -326.6846 0 977500 -326.6846 -326.6846 -0.0044507075 -0.010383561 0.013670591 -0.016639153 -326.6846 0 977591 -326.6846 -326.6846 0.00051402317 0.0027069177 0.00071316461 -0.0018780128 -326.6846 0 Loop time of 0.954932 on 1 procs for 628 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.676468033 -326.684604179 -326.684604179 Force two-norm initial, final = 1.48639 4.36649e-06 Force max component initial, final = 1.38389 3.37706e-06 Final line search alpha, max atom move = 1 3.37706e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75992 | 0.75992 | 0.75992 | 0.0 | 79.58 Neigh | 0.075374 | 0.075374 | 0.075374 | 0.0 | 7.89 Comm | 0.036102 | 0.036102 | 0.036102 | 0.0 | 3.78 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.0012357 | 0.0012357 | 0.0012357 | 0.0 | 0.13 Other | | 0.08211 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977591 -326.51456 -326.51456 197.53474 -350.60022 -176.3694 1119.5738 -326.51456 0 977600 -326.52117 -326.52117 -100.68062 34.901766 -258.33567 -78.607959 -326.52117 0 977700 -326.52297 -326.52297 16.660109 55.525163 -39.425204 33.880367 -326.52297 0 977800 -326.52301 -326.52301 -1.966935 -1.7742589 -1.7180649 -2.4084811 -326.52301 0 977900 -326.52301 -326.52301 -0.33438773 -1.9230272 -0.14186513 1.0617291 -326.52301 0 978000 -326.52301 -326.52301 0.057763265 0.015466653 0.15803541 -0.00021226938 -326.52301 0 978077 -326.52301 -326.52301 -0.0095443082 -0.021884048 -0.0025880922 -0.0041607847 -326.52301 0 Loop time of 0.734592 on 1 procs for 486 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.514560603 -326.523010254 -326.523010254 Force two-norm initial, final = 1.53923 4.19287e-05 Force max component initial, final = 1.39646 2.73112e-05 Final line search alpha, max atom move = 1 2.73112e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5812 | 0.5812 | 0.5812 | 0.0 | 79.12 Neigh | 0.062502 | 0.062502 | 0.062502 | 0.0 | 8.51 Comm | 0.026271 | 0.026271 | 0.026271 | 0.0 | 3.58 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.13 Other | | 0.06356 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978077 -326.35606 -326.35606 212.48038 -347.75068 -138.75558 1123.9474 -326.35606 0 978100 -326.36324 -326.36324 -39.073413 -50.499646 -9.7888738 -56.931719 -326.36324 0 978200 -326.36408 -326.36408 4.5139403 -7.0662785 -0.15780622 20.765906 -326.36408 0 978300 -326.3641 -326.3641 1.3213216 1.1992169 2.8138224 -0.049074341 -326.3641 0 978400 -326.3641 -326.3641 0.15297568 -0.36693193 -0.095350862 0.92120982 -326.3641 0 978500 -326.3641 -326.3641 0.10461509 -0.076551142 0.036361131 0.35403529 -326.3641 0 978600 -326.3641 -326.3641 0.10318553 0.05888645 0.13620388 0.11446627 -326.3641 0 978700 -326.3641 -326.3641 -0.0014736282 0.010352821 -0.014323711 -0.00044999423 -326.3641 0 978800 -326.3641 -326.3641 0.001628947 0.0015567029 0.001675147 0.001654991 -326.3641 0 978900 -326.3641 -326.3641 -1.0816678e-08 -7.2510915e-08 -1.682247e-07 2.0828558e-07 -326.3641 0 979000 -326.3641 -326.3641 -3.8763132e-09 -2.4887823e-09 -7.1960834e-09 -1.9440738e-09 -326.3641 0 979015 -326.3641 -326.3641 7.5639619e-10 1.1700783e-09 -2.2755113e-09 3.3746216e-09 -326.3641 0 Loop time of 1.36296 on 1 procs for 938 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.356061613 -326.364098473 -326.364098473 Force two-norm initial, final = 1.53683 6.21876e-12 Force max component initial, final = 1.40235 4.20978e-12 Final line search alpha, max atom move = 1 4.20978e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1201 | 1.1201 | 1.1201 | 0.0 | 82.18 Neigh | 0.073115 | 0.073115 | 0.073115 | 0.0 | 5.36 Comm | 0.046323 | 0.046323 | 0.046323 | 0.0 | 3.40 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.02 Modify | 0.0017812 | 0.0017812 | 0.0017812 | 0.0 | 0.13 Other | | 0.1214 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 105 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979015 -326.40425 -326.40425 -35.266489 0.37028678 137.87504 -244.04479 -326.40425 0 979100 -326.40468 -326.40468 5.9562611 8.4030164 5.9652668 3.5004999 -326.40468 0 979200 -326.40469 -326.40469 0.40618679 0.23441985 1.0795953 -0.095454817 -326.40469 0 979300 -326.40469 -326.40469 1.1446127 1.4528686 3.34724 -1.3662705 -326.40469 0 979400 -326.40469 -326.40469 0.062454633 -0.10080497 0.16435671 0.12381216 -326.40469 0 979500 -326.40469 -326.40469 0.0024120717 0.0019031495 0.0050041563 0.00032890932 -326.40469 0 979530 -326.40469 -326.40469 -3.387844e-05 0.00047663999 -0.0011302471 0.00055197183 -326.40469 0 Loop time of 0.74653 on 1 procs for 515 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.404247652 -326.404690454 -326.404690454 Force two-norm initial, final = 0.362977 3.37859e-06 Force max component initial, final = 0.304588 1.41047e-06 Final line search alpha, max atom move = 1 1.41047e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61339 | 0.61339 | 0.61339 | 0.0 | 82.17 Neigh | 0.040314 | 0.040314 | 0.040314 | 0.0 | 5.40 Comm | 0.025295 | 0.025295 | 0.025295 | 0.0 | 3.39 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.13 Other | | 0.06642 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 58 Dangerous builds = 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 : 979530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979530 -326.25073 -326.25073 261.26143 -318.12999 -37.114512 1139.0288 -326.25073 0 979600 -326.25793 -326.25793 2.9028162 19.05722 1.5934971 -11.942269 -326.25793 0 979700 -326.25815 -326.25815 4.3804861 8.5904194 4.1719559 0.37908291 -326.25815 0 979800 -326.25815 -326.25815 0.31208347 -0.92873673 1.2394245 0.62556267 -326.25815 0 979900 -326.25815 -326.25815 -0.10126808 0.03692761 -0.15317796 -0.18755388 -326.25815 0 980000 -326.25815 -326.25815 -0.0073596571 -0.0068840482 -0.010167596 -0.0050273272 -326.25815 0 980100 -326.25815 -326.25815 -5.4563101e-06 -6.062863e-06 -8.1328774e-06 -2.1731901e-06 -326.25815 0 980200 -326.25815 -326.25815 -5.9460349e-07 -9.8542696e-07 -1.7280779e-07 -6.2557572e-07 -326.25815 0 980300 -326.25815 -326.25815 -4.4846052e-08 -3.1666978e-08 -5.9137717e-08 -4.373346e-08 -326.25815 0 980324 -326.25815 -326.25815 -3.1312617e-08 5.6440358e-08 4.6483335e-08 -1.9686154e-07 -326.25815 0 Loop time of 1.16973 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 = -326.250730618 -326.258154219 -326.258154219 Force two-norm initial, final = 1.52875 2.67396e-10 Force max component initial, final = 1.42153 2.45654e-10 Final line search alpha, max atom move = 1 2.45654e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95029 | 0.95029 | 0.95029 | 0.0 | 81.24 Neigh | 0.075067 | 0.075067 | 0.075067 | 0.0 | 6.42 Comm | 0.040129 | 0.040129 | 0.040129 | 0.0 | 3.43 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0015371 | 0.0015371 | 0.0015371 | 0.0 | 0.13 Other | | 0.1025 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980324 -326.11877 -326.11877 188.67533 -342.35764 -78.991073 987.37469 -326.11877 0 980400 -326.12471 -326.12471 -4.2262503 31.94051 -13.215456 -31.403805 -326.12471 0 980500 -326.12483 -326.12483 0.32452356 1.0716434 -0.61603211 0.51795939 -326.12483 0 980600 -326.12483 -326.12483 0.6439138 0.72826559 -0.13673567 1.3402115 -326.12483 0 980700 -326.12483 -326.12483 -1.3388904 -1.563464 -0.54814344 -1.9050639 -326.12483 0 980800 -326.12483 -326.12483 -0.040245339 0.17201136 -0.066127627 -0.22661975 -326.12483 0 980900 -326.12483 -326.12483 0.066710914 0.10724271 0.036238606 0.056651426 -326.12483 0 981000 -326.12483 -326.12483 0.016022357 -0.088414904 -0.0050858046 0.14156778 -326.12483 0 981100 -326.12483 -326.12483 0.0051178049 -0.00259209 -0.003345858 0.021291363 -326.12483 0 981200 -326.12483 -326.12483 1.0860596e-05 1.8960194e-05 2.3056978e-06 1.1315897e-05 -326.12483 0 981300 -326.12483 -326.12483 4.7500716e-07 8.8463391e-06 2.2621261e-06 -9.6834438e-06 -326.12483 0 981400 -326.12483 -326.12483 -6.7176908e-08 -1.5002036e-08 6.8674449e-08 -2.5520314e-07 -326.12483 0 981469 -326.12483 -326.12483 1.2869153e-08 8.8252984e-09 1.6243705e-08 1.3538454e-08 -326.12483 0 Loop time of 1.62448 on 1 procs for 1145 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 = -326.118765411 -326.124833603 -326.124833603 Force two-norm initial, final = 1.35506 7.51774e-11 Force max component initial, final = 1.23266 2.02834e-11 Final line search alpha, max atom move = 1 2.02834e-11 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3665 | 1.3665 | 1.3665 | 0.0 | 84.12 Neigh | 0.054307 | 0.054307 | 0.054307 | 0.0 | 3.34 Comm | 0.053612 | 0.053612 | 0.053612 | 0.0 | 3.30 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.02 Modify | 0.002176 | 0.002176 | 0.002176 | 0.0 | 0.13 Other | | 0.1476 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981469 -326.00495 -326.00495 157.09397 -315.56855 -69.913931 856.76438 -326.00495 0 981500 -326.00916 -326.00916 -44.565217 -17.397289 -7.6903562 -108.608 -326.00916 0 981600 -326.00949 -326.00949 9.2400918 -0.55945382 13.08237 15.197359 -326.00949 0 981700 -326.0095 -326.0095 0.0069319776 -1.9137368 2.6224191 -0.6878864 -326.0095 0 981800 -326.0095 -326.0095 0.9086452 0.27374346 0.99380805 1.4583841 -326.0095 0 981900 -326.0095 -326.0095 -0.083590047 -0.051809216 -0.08170381 -0.11725711 -326.0095 0 982000 -326.0095 -326.0095 0.011349343 0.0023924526 0.017120374 0.014535203 -326.0095 0 982100 -326.0095 -326.0095 -0.007007972 -0.00037845344 -0.0071410842 -0.013504378 -326.0095 0 982200 -326.0095 -326.0095 -0.00026816949 -0.00015469432 -0.00032108387 -0.00032873027 -326.0095 0 982300 -326.0095 -326.0095 -2.0500731e-07 -1.6091368e-07 -1.567111e-07 -2.9739716e-07 -326.0095 0 982400 -326.0095 -326.0095 1.8464469e-08 2.5439247e-08 3.0034319e-08 -8.0160484e-11 -326.0095 0 982434 -326.0095 -326.0095 3.9989539e-10 -7.8463473e-10 -3.4236859e-09 5.4080068e-09 -326.0095 0 Loop time of 1.40933 on 1 procs for 965 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 = -326.004946443 -326.00949608 -326.00949608 Force two-norm initial, final = 1.18339 1.0868e-11 Force max component initial, final = 1.06991 6.75272e-12 Final line search alpha, max atom move = 1 6.75272e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1582 | 1.1582 | 1.1582 | 0.0 | 82.18 Neigh | 0.075624 | 0.075624 | 0.075624 | 0.0 | 5.37 Comm | 0.047933 | 0.047933 | 0.047933 | 0.0 | 3.40 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.02 Modify | 0.0018833 | 0.0018833 | 0.0018833 | 0.0 | 0.13 Other | | 0.1253 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982434 -325.91095 -325.91095 138.73751 -240.3751 -52.145571 708.73321 -325.91095 0 982500 -325.91401 -325.91401 9.7276479 49.066465 -36.435913 16.552393 -325.91401 0 982600 -325.91406 -325.91406 -1.2481719 -0.32588068 0.21408261 -3.6327176 -325.91406 0 982700 -325.91407 -325.91407 1.2350676 0.97536617 1.1975912 1.5322454 -325.91407 0 982800 -325.91407 -325.91407 0.017883922 0.0022505503 0.044192393 0.0072088219 -325.91407 0 982882 -325.91407 -325.91407 -0.0030732241 -0.0060563905 -0.0053305143 0.0021672325 -325.91407 0 Loop time of 0.686003 on 1 procs for 448 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.91095114 -325.914065526 -325.914065526 Force two-norm initial, final = 0.970464 2.24261e-05 Force max component initial, final = 0.885277 7.56766e-06 Final line search alpha, max atom move = 1 7.56766e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54443 | 0.54443 | 0.54443 | 0.0 | 79.36 Neigh | 0.058168 | 0.058168 | 0.058168 | 0.0 | 8.48 Comm | 0.024093 | 0.024093 | 0.024093 | 0.0 | 3.51 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.13 Other | | 0.05833 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982882 -325.83848 -325.83848 65.896029 -214.64794 -70.953379 483.28941 -325.83848 0 982900 -325.83991 -325.83991 -103.53734 -158.62492 -15.724571 -136.26254 -325.83991 0 983000 -325.84009 -325.84009 -4.1530203 -9.4675471 2.3534948 -5.3450087 -325.84009 0 983100 -325.8401 -325.8401 1.250977 1.2141753 1.1901255 1.3486302 -325.8401 0 983200 -325.8401 -325.8401 -0.90283893 -1.3157112 -0.96529064 -0.42751496 -325.8401 0 983300 -325.8401 -325.8401 -1.0321833 -1.1060225 -0.90880223 -1.0817252 -325.8401 0 983400 -325.8401 -325.8401 -0.0010446858 -0.023763395 -0.0041408998 0.024770238 -325.8401 0 983435 -325.8401 -325.8401 0.0065831207 0.0013966128 0.010935128 0.0074176215 -325.8401 0 Loop time of 0.813049 on 1 procs for 553 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 = -325.838483559 -325.840100592 -325.840100592 Force two-norm initial, final = 0.692999 1.67266e-05 Force max component initial, final = 0.603815 1.36635e-05 Final line search alpha, max atom move = 1 1.36635e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66425 | 0.66425 | 0.66425 | 0.0 | 81.70 Neigh | 0.047513 | 0.047513 | 0.047513 | 0.0 | 5.84 Comm | 0.027879 | 0.027879 | 0.027879 | 0.0 | 3.43 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.13 Other | | 0.07218 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983435 -325.78864 -325.78864 23.685018 -157.26866 -70.701992 299.02571 -325.78864 0 983500 -325.7895 -325.7895 -3.6405225 -1.7521437 -5.7609035 -3.4085202 -325.7895 0 983600 -325.78951 -325.78951 -2.0979753 -3.5208395 -6.1269999 3.3539134 -325.78951 0 983700 -325.78952 -325.78952 0.70294541 0.68106326 0.63330114 0.79447184 -325.78952 0 983800 -325.78952 -325.78952 -0.22281767 -0.20696202 -0.24907432 -0.21241667 -325.78952 0 983900 -325.78952 -325.78952 0.0038270928 0.010723635 0.0017545968 -0.00099695376 -325.78952 0 984000 -325.78952 -325.78952 0.0028866166 0.009488702 -0.013225467 0.012396615 -325.78952 0 984100 -325.78952 -325.78952 0.0008359375 0.0057123556 -0.0011747758 -0.0020297673 -325.78952 0 984200 -325.78952 -325.78952 -4.9493971e-06 3.7069229e-05 -2.3686232e-05 -2.8231188e-05 -325.78952 0 984215 -325.78952 -325.78952 3.6434064e-05 8.0695341e-06 -5.2452043e-05 0.0001536847 -325.78952 0 Loop time of 1.11093 on 1 procs for 780 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.788635227 -325.789515474 -325.789515474 Force two-norm initial, final = 0.449405 3.25554e-07 Force max component initial, final = 0.37364 1.92027e-07 Final line search alpha, max atom move = 1 1.92027e-07 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93665 | 0.93665 | 0.93665 | 0.0 | 84.31 Neigh | 0.034839 | 0.034839 | 0.034839 | 0.0 | 3.14 Comm | 0.036458 | 0.036458 | 0.036458 | 0.0 | 3.28 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.02 Modify | 0.0015149 | 0.0015149 | 0.0015149 | 0.0 | 0.14 Other | | 0.1012 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 50 Dangerous builds = 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 : 984215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984215 -325.76275 -325.76275 -20.098301 -95.648593 -71.674232 107.02792 -325.76275 0 984300 -325.7629 -325.7629 0.59308352 1.5040882 -0.6151401 0.89030243 -325.7629 0 984400 -325.7629 -325.7629 -0.29511357 -2.6329617 1.0236836 0.72393733 -325.7629 0 984500 -325.7629 -325.7629 0.052393179 -2.027209 1.0501341 1.1342545 -325.7629 0 984600 -325.7629 -325.7629 0.18615252 0.2878309 0.070577328 0.20004932 -325.7629 0 984664 -325.7629 -325.7629 0.0035611699 0.00033749522 0.0068195914 0.0035264232 -325.7629 0 Loop time of 0.64473 on 1 procs for 449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.762751847 -325.762903627 -325.762903627 Force two-norm initial, final = 0.210358 9.80869e-06 Force max component initial, final = 0.133751 8.52243e-06 Final line search alpha, max atom move = 1 8.52243e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54296 | 0.54296 | 0.54296 | 0.0 | 84.21 Neigh | 0.021129 | 0.021129 | 0.021129 | 0.0 | 3.28 Comm | 0.021169 | 0.021169 | 0.021169 | 0.0 | 3.28 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.14 Other | | 0.05848 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 30 Dangerous builds = 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 : 984664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984664 -325.76 -325.76 5.1667738 -4.7238176 -3.1158697 23.340009 -325.76 0 984700 -325.76002 -325.76002 0.46826747 -5.8380447 -0.38479413 7.6276412 -325.76002 0 984800 -325.76002 -325.76002 -0.40493344 -1.0361582 -0.56897611 0.39033398 -325.76002 0 984900 -325.76002 -325.76002 -0.012798262 -0.012932137 -0.024775368 -0.0006872805 -325.76002 0 985000 -325.76002 -325.76002 0.0010789027 0.0019472231 0.00092736259 0.00036212246 -325.76002 0 985100 -325.76002 -325.76002 -3.8336742e-09 -1.6675476e-08 1.4197524e-08 -9.0230706e-09 -325.76002 0 985194 -325.76002 -325.76002 -2.1805229e-09 3.238636e-09 -2.4495639e-09 -7.3306408e-09 -325.76002 0 Loop time of 0.735998 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.760003619 -325.760022171 -325.760022171 Force two-norm initial, final = 0.035747 1.26371e-11 Force max component initial, final = 0.0291674 9.16091e-12 Final line search alpha, max atom move = 1 9.16091e-12 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63515 | 0.63515 | 0.63515 | 0.0 | 86.30 Neigh | 0.0083554 | 0.0083554 | 0.0083554 | 0.0 | 1.14 Comm | 0.023091 | 0.023091 | 0.023091 | 0.0 | 3.14 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.14 Other | | 0.06826 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985194 -325.78052 -325.78052 -36.331369 57.413578 -2.7567075 -163.65098 -325.78052 0 985200 -325.78063 -325.78063 -14.709603 -12.572409 -44.274015 12.717617 -325.78063 0 985300 -325.78068 -325.78068 1.2484836 5.7983309 5.8708374 -7.9237176 -325.78068 0 985400 -325.78068 -325.78068 1.5623635 0.54864763 2.2175284 1.9209146 -325.78068 0 985500 -325.78069 -325.78069 0.59616 1.6200384 -0.18837965 0.35682122 -325.78069 0 985600 -325.78069 -325.78069 -0.44659323 -0.23382555 -0.81122564 -0.29472851 -325.78069 0 985700 -325.78069 -325.78069 0.0034317822 -0.0030206611 0.011596933 0.0017190746 -325.78069 0 985800 -325.78069 -325.78069 -0.0022463753 -0.015902248 -0.0053605124 0.014523635 -325.78069 0 985884 -325.78069 -325.78069 0.00039177342 -0.00022730852 -7.8018022e-05 0.0014806468 -325.78069 0 Loop time of 0.978815 on 1 procs for 690 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.780519635 -325.780685424 -325.780685424 Force two-norm initial, final = 0.224213 1.9501e-06 Force max component initial, final = 0.204512 1.85036e-06 Final line search alpha, max atom move = 1 1.85036e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82752 | 0.82752 | 0.82752 | 0.0 | 84.54 Neigh | 0.029243 | 0.029243 | 0.029243 | 0.0 | 2.99 Comm | 0.031692 | 0.031692 | 0.031692 | 0.0 | 3.24 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.0013356 | 0.0013356 | 0.0013356 | 0.0 | 0.14 Other | | 0.08884 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 42 Dangerous builds = 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 : 985884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985884 -325.82402 -325.82402 -42.928362 158.6705 5.068764 -292.52435 -325.82402 0 985900 -325.82454 -325.82454 -14.552904 3.5642368 3.253705 -50.476654 -325.82454 0 986000 -325.82466 -325.82466 -8.4807413 -14.721943 -5.6680621 -5.0522186 -325.82466 0 986100 -325.82467 -325.82467 -0.051375635 -0.01157796 -0.12626443 -0.016284511 -325.82467 0 986200 -325.82467 -325.82467 -0.18733935 -0.2375412 0.0059193207 -0.33039616 -325.82467 0 986299 -325.82467 -325.82467 0.0098539272 0.009478253 0.010736263 0.0093472655 -325.82467 0 Loop time of 0.65834 on 1 procs for 415 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 = -325.824017717 -325.824671263 -325.824671263 Force two-norm initial, final = 0.430656 2.8582e-05 Force max component initial, final = 0.365544 1.34152e-05 Final line search alpha, max atom move = 1 1.34152e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50093 | 0.50093 | 0.50093 | 0.0 | 76.09 Neigh | 0.077878 | 0.077878 | 0.077878 | 0.0 | 11.83 Comm | 0.024394 | 0.024394 | 0.024394 | 0.0 | 3.71 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.12 Other | | 0.05423 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986299 -325.89096 -325.89096 -83.709364 212.25434 6.4075274 -469.78996 -325.89096 0 986300 -325.89106 -325.89106 58.768746 81.829095 28.171218 66.305925 -325.89106 0 986400 -325.89237 -325.89237 0.52736731 0.77371739 0.91449709 -0.10611256 -325.89237 0 986500 -325.89237 -325.89237 -0.96464626 -1.127112 -0.50960006 -1.2572267 -325.89237 0 986600 -325.89237 -325.89237 -0.12445004 -0.39396414 -0.29785865 0.31847267 -325.89237 0 986700 -325.89237 -325.89237 0.072529063 -0.25181495 0.40029224 0.069109904 -325.89237 0 986800 -325.89237 -325.89237 0.0072041 -0.053044916 0.028520623 0.046136593 -325.89237 0 986900 -325.89237 -325.89237 0.012341517 0.012902185 0.014923024 0.0091993422 -325.89237 0 987000 -325.89237 -325.89237 0.020445615 0.019533145 0.030772989 0.011030711 -325.89237 0 987100 -325.89237 -325.89237 5.2848717e-05 0.00037036429 -6.1399563e-05 -0.00015041858 -325.89237 0 987114 -325.89237 -325.89237 6.0640422e-05 0.00039245058 0.00032834947 -0.00053887878 -325.89237 0 Loop time of 1.17053 on 1 procs for 815 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 = -325.890962156 -325.892372701 -325.892372701 Force two-norm initial, final = 0.666276 9.33177e-07 Force max component initial, final = 0.586994 6.73359e-07 Final line search alpha, max atom move = 1 6.73359e-07 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98236 | 0.98236 | 0.98236 | 0.0 | 83.92 Neigh | 0.041918 | 0.041918 | 0.041918 | 0.0 | 3.58 Comm | 0.038455 | 0.038455 | 0.038455 | 0.0 | 3.29 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.02 Modify | 0.0015795 | 0.0015795 | 0.0015795 | 0.0 | 0.13 Other | | 0.1059 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 60 Dangerous builds = 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 : 987114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987114 -325.98003 -325.98003 -121.15548 259.09147 9.5127153 -632.07062 -325.98003 0 987200 -325.98257 -325.98257 5.8560123 3.9355744 1.5252889 12.107174 -325.98257 0 987300 -325.98259 -325.98259 -1.8075304 -2.2512671 -1.3478791 -1.823445 -325.98259 0 987400 -325.98259 -325.98259 -1.4984728 -1.4170119 -1.8689882 -1.2094184 -325.98259 0 987500 -325.98259 -325.98259 -0.01009539 -0.64391492 -0.085754508 0.69938325 -325.98259 0 987600 -325.98259 -325.98259 0.020676188 0.018741587 0.026384754 0.016902223 -325.98259 0 987700 -325.98259 -325.98259 0.023190972 0.033780828 0.0099563447 0.025835744 -325.98259 0 987800 -325.98259 -325.98259 0.0064516158 -0.0023653912 0.012766872 0.0089533668 -325.98259 0 987811 -325.98259 -325.98259 -0.00052925795 -0.00064501861 -0.00086040336 -8.2351873e-05 -325.98259 0 Loop time of 1.05806 on 1 procs for 697 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 = -325.98003252 -325.982587181 -325.982587181 Force two-norm initial, final = 0.882715 4.1382e-06 Force max component initial, final = 0.789657 1.07479e-06 Final line search alpha, max atom move = 1 1.07479e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85147 | 0.85147 | 0.85147 | 0.0 | 80.47 Neigh | 0.077045 | 0.077045 | 0.077045 | 0.0 | 7.28 Comm | 0.036401 | 0.036401 | 0.036401 | 0.0 | 3.44 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.02 Modify | 0.0017576 | 0.0017576 | 0.0017576 | 0.0 | 0.17 Other | | 0.09113 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987811 -326.08954 -326.08954 -137.19098 334.86048 21.786973 -768.2204 -326.08954 0 987900 -326.09327 -326.09327 14.176977 19.5843 3.4834315 19.4632 -326.09327 0 988000 -326.0933 -326.0933 -1.9447439 -1.341621 -4.9924678 0.49985728 -326.0933 0 988100 -326.0933 -326.0933 0.1825886 0.010118273 0.12170808 0.41593943 -326.0933 0 988200 -326.0933 -326.0933 0.018118965 -0.058805428 -0.087035794 0.20019812 -326.0933 0 988300 -326.0933 -326.0933 -0.00017916814 -0.0019786938 0.0019815017 -0.00054031238 -326.0933 0 988400 -326.0933 -326.0933 5.8359872e-05 -0.00017713014 2.5632623e-05 0.00032657713 -326.0933 0 988500 -326.0933 -326.0933 1.8851916e-06 4.2193029e-06 -1.0479355e-07 1.5410654e-06 -326.0933 0 988520 -326.0933 -326.0933 1.6044977e-08 -7.0380959e-07 6.3802076e-07 1.1392376e-07 -326.0933 0 Loop time of 1.03441 on 1 procs for 709 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 = -326.089536197 -326.093301888 -326.093301888 Force two-norm initial, final = 1.08177 1.24207e-09 Force max component initial, final = 0.959576 8.78772e-10 Final line search alpha, max atom move = 1 8.78772e-10 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85298 | 0.85298 | 0.85298 | 0.0 | 82.46 Neigh | 0.052895 | 0.052895 | 0.052895 | 0.0 | 5.11 Comm | 0.034802 | 0.034802 | 0.034802 | 0.0 | 3.36 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.0013855 | 0.0013855 | 0.0013855 | 0.0 | 0.13 Other | | 0.09211 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 988520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988520 -326.21814 -326.21814 -167.61767 357.10884 29.143735 -889.10558 -326.21814 0 988600 -326.2234 -326.2234 49.37132 81.727407 24.820755 41.565796 -326.2234 0 988700 -326.22352 -326.22352 -0.17510773 -0.42413395 -0.43271015 0.33152091 -326.22352 0 988800 -326.22352 -326.22352 -0.21528802 0.38198962 0.49433937 -1.5221931 -326.22352 0 988900 -326.22352 -326.22352 -0.013975509 -0.066912847 0.0222715 0.0027148194 -326.22352 0 989000 -326.22352 -326.22352 -0.0024026217 -0.01791191 -0.011680577 0.022384622 -326.22352 0 989100 -326.22352 -326.22352 -0.0024249904 0.0049271781 0.032906513 -0.045108662 -326.22352 0 989200 -326.22352 -326.22352 -0.0017097113 0.0010149537 -0.019378329 0.013234241 -326.22352 0 989300 -326.22352 -326.22352 -0.0011899245 -0.0014392836 -0.00093790381 -0.0011925862 -326.22352 0 989400 -326.22352 -326.22352 -3.0060301e-07 -2.8935193e-07 -2.2348971e-08 -5.9010813e-07 -326.22352 0 989433 -326.22352 -326.22352 2.9793986e-08 -3.7744151e-07 4.4417086e-07 2.265261e-08 -326.22352 0 Loop time of 1.3295 on 1 procs for 913 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 = -326.218141684 -326.223524095 -326.223524095 Force two-norm initial, final = 1.23777 7.30911e-10 Force max component initial, final = 1.11034 5.54575e-10 Final line search alpha, max atom move = 1 5.54575e-10 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0971 | 1.0971 | 1.0971 | 0.0 | 82.52 Neigh | 0.065491 | 0.065491 | 0.065491 | 0.0 | 4.93 Comm | 0.044355 | 0.044355 | 0.044355 | 0.0 | 3.34 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.02 Modify | 0.0017521 | 0.0017521 | 0.0017521 | 0.0 | 0.13 Other | | 0.1206 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 94 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989433 -326.36227 -326.36227 -206.77033 336.06107 31.049621 -987.42166 -326.36227 0 989500 -326.3684 -326.3684 31.685089 -37.452148 45.094785 87.41263 -326.3684 0 989600 -326.3687 -326.3687 -11.587477 13.243202 -26.246487 -21.759145 -326.3687 0 989700 -326.36871 -326.36871 0.46730865 -0.96117548 0.60167681 1.7614246 -326.36871 0 989800 -326.36871 -326.36871 -0.070108582 -0.064759815 -0.06912798 -0.076437952 -326.36871 0 989900 -326.36871 -326.36871 -0.042465788 -0.020372843 -0.050412207 -0.056612314 -326.36871 0 990000 -326.36871 -326.36871 -0.020292112 -0.025641131 0.0053613303 -0.040596536 -326.36871 0 990100 -326.36871 -326.36871 -0.0037381299 -0.0048956357 -0.00026458619 -0.006054168 -326.36871 0 990123 -326.36871 -326.36871 0.012001458 0.016316245 0.0048732353 0.014814893 -326.36871 0 Loop time of 1.0348 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 = -326.362270787 -326.368710244 -326.368710244 Force two-norm initial, final = 1.34913 3.64013e-05 Force max component initial, final = 1.23277 2.036e-05 Final line search alpha, max atom move = 1 2.036e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82717 | 0.82717 | 0.82717 | 0.0 | 79.94 Neigh | 0.08048 | 0.08048 | 0.08048 | 0.0 | 7.78 Comm | 0.036147 | 0.036147 | 0.036147 | 0.0 | 3.49 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.001358 | 0.001358 | 0.001358 | 0.0 | 0.13 Other | | 0.08943 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 116 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990123 -326.5152 -326.5152 -251.02242 283.75292 47.931078 -1084.7513 -326.5152 0 990200 -326.52269 -326.52269 -8.9058996 -65.034417 36.191244 2.125474 -326.52269 0 990300 -326.5228 -326.5228 -0.19166577 1.2537512 -0.22994184 -1.5988066 -326.5228 0 990400 -326.5228 -326.5228 1.2478305 1.9291242 1.0851442 0.72922321 -326.5228 0 990500 -326.5228 -326.5228 0.3544974 0.87509983 0.054463747 0.13392861 -326.5228 0 990600 -326.5228 -326.5228 0.0039085203 0.010771754 0.0013432588 -0.000389452 -326.5228 0 990700 -326.5228 -326.5228 0.00021065285 -0.0012977997 0.0015312393 0.00039851897 -326.5228 0 990764 -326.5228 -326.5228 2.1190776e-05 0.00010687294 1.8509187e-05 -6.1809797e-05 -326.5228 0 Loop time of 0.944102 on 1 procs for 641 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.515202963 -326.522803689 -326.522803689 Force two-norm initial, final = 1.45006 1.65005e-07 Force max component initial, final = 1.35389 1.33316e-07 Final line search alpha, max atom move = 1 1.33316e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77016 | 0.77016 | 0.77016 | 0.0 | 81.58 Neigh | 0.057051 | 0.057051 | 0.057051 | 0.0 | 6.04 Comm | 0.032351 | 0.032351 | 0.032351 | 0.0 | 3.43 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.0012491 | 0.0012491 | 0.0012491 | 0.0 | 0.13 Other | | 0.08314 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990764 -326.67118 -326.67118 -284.92266 208.7961 71.19131 -1134.7554 -326.67118 0 990800 -326.67884 -326.67884 -85.103563 -159.49141 5.1504863 -100.96976 -326.67884 0 990900 -326.67937 -326.67937 -0.65673393 0.55833327 -1.3926896 -1.1358455 -326.67937 0 991000 -326.67938 -326.67938 1.3776216 3.163319 -0.64103666 1.6105824 -326.67938 0 991100 -326.67938 -326.67938 0.069280592 -0.25961053 -1.6510465 2.1184988 -326.67938 0 991200 -326.67938 -326.67938 -0.4163645 -0.15167688 -0.36021572 -0.7372009 -326.67938 0 991300 -326.67938 -326.67938 -0.2598573 -0.020581449 -0.37986701 -0.37912346 -326.67938 0 991400 -326.67938 -326.67938 0.032165991 0.23033108 -0.17350368 0.039670577 -326.67938 0 991500 -326.67938 -326.67938 0.04732137 0.082460264 0.014430938 0.045072907 -326.67938 0 991554 -326.67938 -326.67938 0.00081170296 0.0014866679 0.0016376245 -0.00068918357 -326.67938 0 Loop time of 1.1562 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 = -326.671178377 -326.679382606 -326.679382606 Force two-norm initial, final = 1.49265 5.49881e-06 Force max component initial, final = 1.41584 2.04262e-06 Final line search alpha, max atom move = 1 2.04262e-06 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94886 | 0.94886 | 0.94886 | 0.0 | 82.07 Neigh | 0.064041 | 0.064041 | 0.064041 | 0.0 | 5.54 Comm | 0.03919 | 0.03919 | 0.03919 | 0.0 | 3.39 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.0015161 | 0.0015161 | 0.0015161 | 0.0 | 0.13 Other | | 0.1024 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991554 -326.82388 -326.82388 -259.30263 185.02723 114.78743 -1077.7225 -326.82388 0 991600 -326.83093 -326.83093 -15.389597 -10.076594 -55.115431 19.023235 -326.83093 0 991700 -326.83141 -326.83141 25.337142 56.367712 13.22941 6.4143057 -326.83141 0 991800 -326.83144 -326.83144 -0.087849463 -1.4560024 -0.54087336 1.7333274 -326.83144 0 991900 -326.83144 -326.83144 0.054434455 -0.37821329 -0.059650899 0.60116755 -326.83144 0 992000 -326.83144 -326.83144 0.22401477 0.036844919 0.26596162 0.36923778 -326.83144 0 992100 -326.83144 -326.83144 0.045418903 0.050887998 0.02953209 0.055836621 -326.83144 0 992200 -326.83144 -326.83144 0.024901898 0.053079848 0.013640575 0.0079852699 -326.83144 0 992300 -326.83144 -326.83144 0.011362519 0.021326384 0.030462686 -0.017701511 -326.83144 0 992400 -326.83144 -326.83144 1.1062235e-05 2.8102166e-05 -7.581375e-06 1.2665915e-05 -326.83144 0 992401 -326.83144 -326.83144 -0.00030514993 -0.00031474164 -0.00036843605 -0.00023227209 -326.83144 0 Loop time of 1.28508 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.823882053 -326.831443124 -326.831443124 Force two-norm initial, final = 1.41992 6.79797e-07 Force max component initial, final = 1.3442 4.59393e-07 Final line search alpha, max atom move = 1 4.59393e-07 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0258 | 1.0258 | 1.0258 | 0.0 | 79.83 Neigh | 0.1024 | 0.1024 | 0.1024 | 0.0 | 7.97 Comm | 0.044999 | 0.044999 | 0.044999 | 0.0 | 3.50 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.02 Modify | 0.0016227 | 0.0016227 | 0.0016227 | 0.0 | 0.13 Other | | 0.1099 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 148 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992401 -326.96397 -326.96397 -272.24091 26.398545 135.4035 -978.52478 -326.96397 0 992500 -326.97019 -326.97019 -3.4636246 -4.0927439 -6.0541385 -0.24399126 -326.97019 0 992600 -326.97027 -326.97027 -0.67639813 -0.29716371 -4.7924788 3.0604481 -326.97027 0 992700 -326.97027 -326.97027 0.049157914 -0.18999367 -0.33388424 0.67135166 -326.97027 0 992800 -326.97027 -326.97027 -0.30607361 -0.16979367 -0.13021414 -0.61821303 -326.97027 0 992900 -326.97027 -326.97027 6.8256885e-05 -0.0013838204 -0.00108931 0.0026779011 -326.97027 0 993000 -326.97027 -326.97027 -5.2599725e-05 7.3942105e-05 -3.8852304e-05 -0.00019288897 -326.97027 0 993100 -326.97027 -326.97027 8.3853401e-06 -1.1716214e-05 2.3471398e-05 1.3400836e-05 -326.97027 0 993128 -326.97027 -326.97027 -2.6353681e-06 -2.6877548e-06 -2.5790594e-06 -2.6392901e-06 -326.97027 0 Loop time of 1.10464 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.963974097 -326.970266466 -326.970266466 Force two-norm initial, final = 1.27717 9.27975e-09 Force max component initial, final = 1.22009 3.34988e-09 Final line search alpha, max atom move = 1 3.34988e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87587 | 0.87587 | 0.87587 | 0.0 | 79.29 Neigh | 0.094046 | 0.094046 | 0.094046 | 0.0 | 8.51 Comm | 0.039074 | 0.039074 | 0.039074 | 0.0 | 3.54 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0013885 | 0.0013885 | 0.0013885 | 0.0 | 0.13 Other | | 0.09404 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 136 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993128 -327.07983 -327.07983 -233.09126 -74.188776 177.42558 -802.5106 -327.07983 0 993200 -327.08397 -327.08397 -15.781265 -11.100273 -5.3886982 -30.854824 -327.08397 0 993300 -327.0841 -327.0841 2.7420273 7.7271248 5.5907293 -5.0917724 -327.0841 0 993400 -327.0841 -327.0841 2.0978784 3.6658074 3.9585181 -1.3306904 -327.0841 0 993500 -327.0841 -327.0841 0.24583597 0.11682634 0.41392853 0.20675306 -327.0841 0 993600 -327.0841 -327.0841 0.46857491 0.10994131 0.80728505 0.48849838 -327.0841 0 993700 -327.0841 -327.0841 0.33284156 0.80458793 0.28236937 -0.08843261 -327.0841 0 993800 -327.0841 -327.0841 0.052930796 0.034570989 0.14012799 -0.015906588 -327.0841 0 993900 -327.0841 -327.0841 0.0062050277 -0.034084793 0.0065783516 0.046121525 -327.0841 0 993987 -327.0841 -327.0841 -2.9496815e-05 0.00012609592 -0.00013802861 -7.6557748e-05 -327.0841 0 Loop time of 1.27783 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.079827482 -327.084102237 -327.084102237 Force two-norm initial, final = 1.06502 5.42199e-07 Force max component initial, final = 1.00031 1.71989e-07 Final line search alpha, max atom move = 1 1.71989e-07 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.036 | 1.036 | 1.036 | 0.0 | 81.08 Neigh | 0.08391 | 0.08391 | 0.08391 | 0.0 | 6.57 Comm | 0.044034 | 0.044034 | 0.044034 | 0.0 | 3.45 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0016751 | 0.0016751 | 0.0016751 | 0.0 | 0.13 Other | | 0.112 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 121 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993987 -327.16231 -327.16231 -181.44661 -174.32563 166.82553 -536.83973 -327.16231 0 994000 -327.16392 -327.16392 -45.326328 -57.170375 6.3186631 -85.127273 -327.16392 0 994100 -327.16437 -327.16437 1.8926243 12.811811 3.925996 -11.059934 -327.16437 0 994200 -327.16437 -327.16437 -0.7475703 -1.5669524 0.43966897 -1.1154274 -327.16437 0 994300 -327.16438 -327.16438 -0.34732496 -0.50600689 1.3582837 -1.8942517 -327.16438 0 994400 -327.16438 -327.16438 0.014666954 0.0002073966 0.073668404 -0.02987494 -327.16438 0 994500 -327.16438 -327.16438 -0.0048456672 -0.0025180561 0.0029949992 -0.015013945 -327.16438 0 994600 -327.16438 -327.16438 -5.1815643e-05 -6.668305e-05 3.4422755e-06 -9.2206155e-05 -327.16438 0 994700 -327.16438 -327.16438 -6.6359693e-08 3.3782383e-06 -3.5769432e-06 -3.7421653e-10 -327.16438 0 994761 -327.16438 -327.16438 -3.509289e-08 1.6793254e-08 -1.6756557e-07 4.5493643e-08 -327.16438 0 Loop time of 1.12193 on 1 procs for 774 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 = -327.16231379 -327.164375459 -327.164375459 Force two-norm initial, final = 0.759128 2.19569e-10 Force max component initial, final = 0.668989 2.08749e-10 Final line search alpha, max atom move = 1 2.08749e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93313 | 0.93313 | 0.93313 | 0.0 | 83.17 Neigh | 0.050126 | 0.050126 | 0.050126 | 0.0 | 4.47 Comm | 0.037167 | 0.037167 | 0.037167 | 0.0 | 3.31 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.0014632 | 0.0014632 | 0.0014632 | 0.0 | 0.13 Other | | 0.09983 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994761 -327.20394 -327.20394 -66.908448 -216.90583 271.54849 -255.36801 -327.20394 0 994800 -327.20445 -327.20445 -11.71478 27.005738 -66.722271 4.5721938 -327.20445 0 994900 -327.20448 -327.20448 -3.8776823 -2.3712961 -6.1291767 -3.1325741 -327.20448 0 995000 -327.20448 -327.20448 0.41528286 0.16203516 0.91756105 0.16625236 -327.20448 0 995100 -327.20448 -327.20448 0.081341932 0.11919144 -0.022185832 0.14702019 -327.20448 0 995200 -327.20448 -327.20448 -0.059057164 -0.24041439 -0.065270243 0.12851314 -327.20448 0 995300 -327.20448 -327.20448 -0.0055084456 0.00032225353 -0.010028736 -0.0068188545 -327.20448 0 995400 -327.20448 -327.20448 -0.0075203576 -0.024383583 -0.009884662 0.011707172 -327.20448 0 995439 -327.20448 -327.20448 0.01286862 0.021294924 -0.010141451 0.027452388 -327.20448 0 Loop time of 0.976716 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.203942222 -327.204483876 -327.204483876 Force two-norm initial, final = 0.54592 4.72793e-05 Force max component initial, final = 0.338329 3.42054e-05 Final line search alpha, max atom move = 1 3.42054e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81816 | 0.81816 | 0.81816 | 0.0 | 83.77 Neigh | 0.037607 | 0.037607 | 0.037607 | 0.0 | 3.85 Comm | 0.031997 | 0.031997 | 0.031997 | 0.0 | 3.28 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.0013154 | 0.0013154 | 0.0013154 | 0.0 | 0.13 Other | | 0.08742 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 54 Dangerous builds = 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 : 995439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995439 -327.20506 -327.20506 30.583866 -231.02163 304.25127 18.521951 -327.20506 0 995500 -327.20516 -327.20516 -0.43363012 -1.4207311 0.18261474 -0.062774009 -327.20516 0 995600 -327.20517 -327.20517 -0.53771413 -1.3481363 0.3556132 -0.62061934 -327.20517 0 995700 -327.20517 -327.20517 0.022542076 -0.051628262 0.24338842 -0.12413393 -327.20517 0 995800 -327.20517 -327.20517 0.013922834 -0.025040035 -0.034116549 0.10092509 -327.20517 0 995900 -327.20517 -327.20517 -0.0023801379 -0.015116157 0.0056355191 0.0023402243 -327.20517 0 996000 -327.20517 -327.20517 -9.5264881e-06 -9.5863098e-06 -8.9839055e-06 -1.0009249e-05 -327.20517 0 996008 -327.20517 -327.20517 -1.6011214e-05 -1.5792548e-05 -1.4951811e-05 -1.7289282e-05 -327.20517 0 Loop time of 0.79512 on 1 procs for 569 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.205060948 -327.205166314 -327.205166314 Force two-norm initial, final = 0.477258 3.94751e-08 Force max component initial, final = 0.379047 2.15402e-08 Final line search alpha, max atom move = 1 2.15402e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68694 | 0.68694 | 0.68694 | 0.0 | 86.39 Neigh | 0.0084763 | 0.0084763 | 0.0084763 | 0.0 | 1.07 Comm | 0.02502 | 0.02502 | 0.02502 | 0.0 | 3.15 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.14 Other | | 0.07342 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996008 -327.17139 -327.17139 52.827361 -398.22428 321.40724 235.29912 -327.17139 0 996100 -327.17191 -327.17191 -4.6571564 -14.221349 -2.7152892 2.9651695 -327.17191 0 996200 -327.17192 -327.17192 -0.14318535 0.097582952 -0.75927076 0.23213176 -327.17192 0 996300 -327.17192 -327.17192 -0.29688915 -0.40955616 -0.27940729 -0.20170399 -327.17192 0 996400 -327.17192 -327.17192 -0.00026124966 0.0011644014 -0.0057814528 0.0038333023 -327.17192 0 996500 -327.17192 -327.17192 -0.0026049109 -0.0019318365 -0.0035972502 -0.002285646 -327.17192 0 996600 -327.17192 -327.17192 -9.1200858e-05 -0.00036032332 -0.00058261414 0.00066933488 -327.17192 0 996620 -327.17192 -327.17192 -1.8672398e-05 -1.4922068e-05 1.1077073e-06 -4.2202834e-05 -327.17192 0 Loop time of 0.869341 on 1 procs for 612 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.17139087 -327.171919511 -327.171919511 Force two-norm initial, final = 0.707375 1.1517e-07 Force max component initial, final = 0.496137 5.25762e-08 Final line search alpha, max atom move = 1 5.25762e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73843 | 0.73843 | 0.73843 | 0.0 | 84.94 Neigh | 0.02231 | 0.02231 | 0.02231 | 0.0 | 2.57 Comm | 0.028171 | 0.028171 | 0.028171 | 0.0 | 3.24 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0011845 | 0.0011845 | 0.0011845 | 0.0 | 0.14 Other | | 0.07906 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 32 Dangerous builds = 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 : 996620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996620 -327.11154 -327.11154 97.444477 -438.51324 322.49333 408.35334 -327.11154 0 996700 -327.1128 -327.1128 -2.1286482 0.43140452 -3.5092981 -3.308051 -327.1128 0 996800 -327.11281 -327.11281 -0.61977811 -1.7219813 1.0513938 -1.1887468 -327.11281 0 996900 -327.11281 -327.11281 -0.025128659 -0.25785539 0.042718434 0.13975098 -327.11281 0 997000 -327.11281 -327.11281 -0.00041711519 0.00062022114 -0.0010042747 -0.00086729202 -327.11281 0 997100 -327.11281 -327.11281 -5.0806076e-07 3.51899e-07 -1.3275648e-06 -5.4851651e-07 -327.11281 0 997200 -327.11281 -327.11281 7.9844929e-08 8.3922039e-08 -1.6306353e-10 1.5577581e-07 -327.11281 0 997293 -327.11281 -327.11281 -2.0621084e-09 -2.6512183e-09 -2.051702e-09 -1.4834049e-09 -327.11281 0 Loop time of 0.976343 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.111541806 -327.112807608 -327.112807608 Force two-norm initial, final = 0.860987 7.03977e-12 Force max component initial, final = 0.546362 3.30468e-12 Final line search alpha, max atom move = 1 3.30468e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81623 | 0.81623 | 0.81623 | 0.0 | 83.60 Neigh | 0.039118 | 0.039118 | 0.039118 | 0.0 | 4.01 Comm | 0.032109 | 0.032109 | 0.032109 | 0.0 | 3.29 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0012825 | 0.0012825 | 0.0012825 | 0.0 | 0.13 Other | | 0.08741 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997293 -327.0363 -327.0363 125.47931 -445.05226 307.6527 513.8375 -327.0363 0 997300 -327.03759 -327.03759 24.880217 147.72751 18.354417 -91.44128 -327.03759 0 997400 -327.03814 -327.03814 11.4094 6.1612783 5.4282668 22.638655 -327.03814 0 997500 -327.03816 -327.03816 -2.7263853 -2.846172 -4.0563018 -1.2766821 -327.03816 0 997600 -327.03816 -327.03816 0.070012295 0.31527023 -0.67214473 0.56691138 -327.03816 0 997700 -327.03816 -327.03816 0.0037199715 -0.10237946 0.040897717 0.072641661 -327.03816 0 997800 -327.03816 -327.03816 0.00022889486 0.0026691913 0.0015944393 -0.003576946 -327.03816 0 997900 -327.03816 -327.03816 7.8466461e-05 0.00017083894 0.00022546568 -0.00016090524 -327.03816 0 998000 -327.03816 -327.03816 1.2543876e-07 1.3125777e-07 3.0451037e-07 -5.9451854e-08 -327.03816 0 998092 -327.03816 -327.03816 -6.1830559e-08 -9.9575307e-08 -2.8489088e-08 -5.7427282e-08 -327.03816 0 Loop time of 1.17296 on 1 procs for 799 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.036295019 -327.038157148 -327.038157148 Force two-norm initial, final = 0.948326 1.49455e-10 Force max component initial, final = 0.640276 1.24133e-10 Final line search alpha, max atom move = 1 1.24133e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96477 | 0.96477 | 0.96477 | 0.0 | 82.25 Neigh | 0.062734 | 0.062734 | 0.062734 | 0.0 | 5.35 Comm | 0.039746 | 0.039746 | 0.039746 | 0.0 | 3.39 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.0015495 | 0.0015495 | 0.0015495 | 0.0 | 0.13 Other | | 0.104 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998092 -326.95577 -326.95577 136.95874 -421.07436 279.63522 552.31538 -326.95577 0 998100 -326.95737 -326.95737 127.79533 -16.278301 101.90807 297.75622 -326.95737 0 998200 -326.95785 -326.95785 -4.4874136 -23.707967 -15.26761 25.513336 -326.95785 0 998300 -326.95787 -326.95787 -0.53917694 -0.30984616 -0.068122854 -1.2395618 -326.95787 0 998400 -326.95787 -326.95787 0.15361901 0.1861158 0.1366332 0.13810802 -326.95787 0 998500 -326.95787 -326.95787 -0.010965513 -0.016812244 -0.0057247979 -0.010359499 -326.95787 0 998600 -326.95787 -326.95787 -3.9848704e-06 -4.8529443e-06 -9.5178072e-06 2.4161404e-06 -326.95787 0 998700 -326.95787 -326.95787 2.8372256e-09 7.1200573e-09 5.5196977e-10 8.3964977e-10 -326.95787 0 998800 -326.95787 -326.95787 -8.5419904e-09 -1.41467e-08 -1.6551327e-09 -9.8241387e-09 -326.95787 0 998819 -326.95787 -326.95787 -3.3343858e-09 7.3841974e-09 -8.9624018e-09 -8.424953e-09 -326.95787 0 Loop time of 1.07069 on 1 procs for 727 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.955774878 -326.957865654 -326.957865654 Force two-norm initial, final = 0.954061 1.8737e-11 Force max component initial, final = 0.688313 1.11689e-11 Final line search alpha, max atom move = 1 1.11689e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87693 | 0.87693 | 0.87693 | 0.0 | 81.90 Neigh | 0.061338 | 0.061338 | 0.061338 | 0.0 | 5.73 Comm | 0.036318 | 0.036318 | 0.036318 | 0.0 | 3.39 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0014162 | 0.0014162 | 0.0014162 | 0.0 | 0.13 Other | | 0.09445 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998819 -326.87927 -326.87927 148.89613 -352.45974 261.94121 537.20692 -326.87927 0 998900 -326.88115 -326.88115 7.3823006 12.007633 0.47788609 9.661383 -326.88115 0 999000 -326.88117 -326.88117 -0.90918362 -4.2197554 -0.7014651 2.1936697 -326.88117 0 999100 -326.88117 -326.88117 0.45456475 -1.08929 1.9926318 0.46035243 -326.88117 0 999200 -326.88117 -326.88117 -0.090609958 -0.16116378 -0.10111782 -0.0095482773 -326.88117 0 999202 -326.88117 -326.88117 0.00044544198 -0.0083584298 0.059249107 -0.049554351 -326.88117 0 Loop time of 0.588932 on 1 procs for 383 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 = -326.879270472 -326.881171432 -326.881171432 Force two-norm initial, final = 0.885953 0.000110842 Force max component initial, final = 0.669594 7.38505e-05 Final line search alpha, max atom move = 1 7.38505e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46133 | 0.46133 | 0.46133 | 0.0 | 78.33 Neigh | 0.055867 | 0.055867 | 0.055867 | 0.0 | 9.49 Comm | 0.021092 | 0.021092 | 0.021092 | 0.0 | 3.58 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.13 Other | | 0.04976 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999202 -326.81378 -326.81378 181.66463 -267.6434 291.74422 520.89307 -326.81378 0 999300 -326.81539 -326.81539 -11.104297 -10.974703 -8.0032813 -14.334905 -326.81539 0 999400 -326.81541 -326.81541 0.70940803 0.68906946 0.5443123 0.89484234 -326.81541 0 999500 -326.81541 -326.81541 0.21020873 0.5046558 -0.13361867 0.25958907 -326.81541 0 999600 -326.81541 -326.81541 0.0014925783 0.0019907902 0.0022948137 0.00019213109 -326.81541 0 999620 -326.81541 -326.81541 0.00011465924 0.00048896496 1.075504e-05 -0.00015574228 -326.81541 0 Loop time of 0.61931 on 1 procs for 418 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 = -326.813784833 -326.815405428 -326.815405428 Force two-norm initial, final = 0.833772 3.84752e-06 Force max component initial, final = 0.649364 7.29066e-07 Final line search alpha, max atom move = 1 7.29066e-07 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50137 | 0.50137 | 0.50137 | 0.0 | 80.96 Neigh | 0.041884 | 0.041884 | 0.041884 | 0.0 | 6.76 Comm | 0.021259 | 0.021259 | 0.021259 | 0.0 | 3.43 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.13 Other | | 0.0539 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 999620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999620 -326.76363 -326.76363 122.19503 -197.39422 161.19674 402.78258 -326.76363 0 999700 -326.76457 -326.76457 -3.4337563 4.3347182 0.056593336 -14.69258 -326.76457 0 999800 -326.76458 -326.76458 -0.97680469 0.57985994 0.18219079 -3.6924648 -326.76458 0 999900 -326.76458 -326.76458 0.91847679 4.591502 -0.53402473 -1.3020469 -326.76458 0 1000000 -326.76458 -326.76458 -0.24352047 -0.2541854 -0.097656916 -0.37871911 -326.76458 0 1000100 -326.76458 -326.76458 -0.10633984 -0.18960275 -0.091424863 -0.037991923 -326.76458 0 1000150 -326.76458 -326.76458 -0.013902391 0.0035926775 -0.031492651 -0.0138072 -326.76458 0 Loop time of 0.778312 on 1 procs for 530 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 = -326.76362887 -326.764583914 -326.764583914 Force two-norm initial, final = 0.608654 5.19591e-05 Force max component initial, final = 0.502221 3.92695e-05 Final line search alpha, max atom move = 1 3.92695e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63471 | 0.63471 | 0.63471 | 0.0 | 81.55 Neigh | 0.047234 | 0.047234 | 0.047234 | 0.0 | 6.07 Comm | 0.026588 | 0.026588 | 0.026588 | 0.0 | 3.42 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.13 Other | | 0.06866 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000150 -326.73117 -326.73117 23.824804 -199.06899 54.191224 216.35218 -326.73117 0 1000200 -326.73147 -326.73147 2.2119846 1.5863304 1.1256981 3.9239254 -326.73147 0 1000300 -326.73148 -326.73148 0.70737273 3.3797009 0.31760067 -1.5751834 -326.73148 0 1000400 -326.73148 -326.73148 0.005147145 0.0083654287 -0.029944375 0.037020382 -326.73148 0 1000500 -326.73148 -326.73148 0.00052598947 -0.0026606617 0.0014958342 0.0027427959 -326.73148 0 1000529 -326.73148 -326.73148 -7.4575618e-07 -2.1479651e-06 -2.3656796e-07 1.4726457e-07 -326.73148 0 Loop time of 0.548633 on 1 procs for 379 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 = -326.731167773 -326.73148073 -326.73148073 Force two-norm initial, final = 0.380692 1.484e-07 Force max component initial, final = 0.269801 4.71439e-08 Final line search alpha, max atom move = 1 4.71439e-08 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45419 | 0.45419 | 0.45419 | 0.0 | 82.78 Neigh | 0.026446 | 0.026446 | 0.026446 | 0.0 | 4.82 Comm | 0.018308 | 0.018308 | 0.018308 | 0.0 | 3.34 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.13 Other | | 0.04886 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 1000529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000529 -326.71775 -326.71775 58.491784 -47.821051 81.594896 141.70151 -326.71775 0 1000600 -326.71784 -326.71784 2.870552 -3.0229825 4.2942859 7.3403526 -326.71784 0 1000700 -326.71784 -326.71784 0.8766817 1.5813205 1.1570112 -0.10828656 -326.71784 0 1000800 -326.71784 -326.71784 0.38378146 1.2722015 0.47410794 -0.59496507 -326.71784 0 1000900 -326.71784 -326.71784 1.0436531 1.1816153 1.1208003 0.82854378 -326.71784 0 1001000 -326.71784 -326.71784 0.0078390207 0.017391191 0.01957606 -0.013450189 -326.71784 0 1001100 -326.71784 -326.71784 0.018943536 0.031398191 0.026903058 -0.0014706399 -326.71784 0 1001200 -326.71784 -326.71784 0.00028133983 0.00021116001 0.00021058403 0.00042227545 -326.71784 0 1001300 -326.71784 -326.71784 9.2909346e-06 6.8227115e-06 9.3229531e-06 1.1727139e-05 -326.71784 0 1001400 -326.71784 -326.71784 8.6145643e-08 1.009413e-07 4.541327e-08 1.1208236e-07 -326.71784 0 1001485 -326.71784 -326.71784 1.1140539e-09 5.7768406e-10 1.8375389e-09 9.2693886e-10 -326.71784 0 Loop time of 1.32505 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.717750507 -326.717844833 -326.717844833 Force two-norm initial, final = 0.21579 3.52451e-12 Force max component initial, final = 0.176714 2.29162e-12 Final line search alpha, max atom move = 1 2.29162e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1445 | 1.1445 | 1.1445 | 0.0 | 86.37 Neigh | 0.013901 | 0.013901 | 0.013901 | 0.0 | 1.05 Comm | 0.041754 | 0.041754 | 0.041754 | 0.0 | 3.15 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.0018268 | 0.0018268 | 0.0018268 | 0.0 | 0.14 Other | | 0.1229 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 1001485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001485 -326.72384 -326.72384 25.339956 44.012055 30.556617 1.4511967 -326.72384 0 1001500 -326.72387 -326.72387 2.5147414 7.119536 -1.3054416 1.7301298 -326.72387 0 1001600 -326.72387 -326.72387 4.2989578 4.358772 2.6774714 5.8606301 -326.72387 0 1001700 -326.72388 -326.72388 2.1558583 2.5856436 1.4743251 2.4076061 -326.72388 0 1001800 -326.72388 -326.72388 -0.40713634 -0.4175752 -0.30880301 -0.4950308 -326.72388 0 1001900 -326.72388 -326.72388 0.035700657 0.084407828 0.34291902 -0.32022488 -326.72388 0 1002000 -326.72388 -326.72388 0.0054292899 0.0232248 0.021108608 -0.028045538 -326.72388 0 1002100 -326.72388 -326.72388 -0.00026718328 -0.00071486991 0.029257681 -0.029344361 -326.72388 0 1002200 -326.72388 -326.72388 -0.001192485 -0.0029042032 -0.0033222635 0.0026490116 -326.72388 0 1002250 -326.72388 -326.72388 -1.9415994e-06 -4.3676673e-05 -3.5389125e-05 7.3241e-05 -326.72388 0 Loop time of 1.06391 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.723839246 -326.723875828 -326.723875828 Force two-norm initial, final = 0.0710428 1.44624e-07 Force max component initial, final = 0.0548902 9.1346e-08 Final line search alpha, max atom move = 1 9.1346e-08 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91313 | 0.91313 | 0.91313 | 0.0 | 85.83 Neigh | 0.01666 | 0.01666 | 0.01666 | 0.0 | 1.57 Comm | 0.033946 | 0.033946 | 0.033946 | 0.0 | 3.19 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0014603 | 0.0014603 | 0.0014603 | 0.0 | 0.14 Other | | 0.0985 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1002250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002250 -326.74993 -326.74993 7.9135218 192.23128 -37.802209 -130.68851 -326.74993 0 1002300 -326.75009 -326.75009 2.3440512 -3.518416 7.9794505 2.5711192 -326.75009 0 1002400 -326.7501 -326.7501 -0.31571849 -0.40732285 0.67472398 -1.2145566 -326.7501 0 1002500 -326.7501 -326.7501 -0.081882941 0.83048071 -0.22903634 -0.84709319 -326.7501 0 1002600 -326.7501 -326.7501 0.076079058 0.50753567 -0.41385435 0.13455586 -326.7501 0 1002661 -326.7501 -326.7501 -0.0014045026 0.013741168 -0.0030527289 -0.014901947 -326.7501 0 Loop time of 0.586614 on 1 procs for 411 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.749926216 -326.750098111 -326.750098111 Force two-norm initial, final = 0.299976 4.5063e-05 Force max component initial, final = 0.23975 1.85868e-05 Final line search alpha, max atom move = 1 1.85868e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49299 | 0.49299 | 0.49299 | 0.0 | 84.04 Neigh | 0.019972 | 0.019972 | 0.019972 | 0.0 | 3.40 Comm | 0.019145 | 0.019145 | 0.019145 | 0.0 | 3.26 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.13 Other | | 0.05357 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002661 -326.7954 -326.7954 -59.464926 251.4904 -122.52389 -307.36129 -326.7954 0 1002700 -326.79607 -326.79607 10.891876 -10.622379 43.770277 -0.47226967 -326.79607 0 1002800 -326.7961 -326.7961 -4.0340675 5.2250961 -2.0468604 -15.280438 -326.7961 0 1002900 -326.7961 -326.7961 2.9295101 3.3132082 0.87856858 4.5967534 -326.7961 0 1003000 -326.7961 -326.7961 0.042609438 -1.8138134 0.064889305 1.8767524 -326.7961 0 1003100 -326.79611 -326.79611 0.15189423 1.1977481 -0.58496914 -0.15709629 -326.79611 0 1003200 -326.79611 -326.79611 0.037135371 -0.08433603 0.24513016 -0.049388017 -326.79611 0 1003300 -326.79611 -326.79611 0.002528243 -0.0048189846 0.021200535 -0.0087968217 -326.79611 0 1003340 -326.79611 -326.79611 0.0041518539 -0.0023859222 0.018772066 -0.0039305823 -326.79611 0 Loop time of 0.993472 on 1 procs for 679 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 = -326.795396602 -326.796105459 -326.796105459 Force two-norm initial, final = 0.530237 3.10834e-05 Force max component initial, final = 0.383339 2.34126e-05 Final line search alpha, max atom move = 1 2.34126e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82592 | 0.82592 | 0.82592 | 0.0 | 83.13 Neigh | 0.044473 | 0.044473 | 0.044473 | 0.0 | 4.48 Comm | 0.03284 | 0.03284 | 0.03284 | 0.0 | 3.31 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.0013471 | 0.0013471 | 0.0013471 | 0.0 | 0.14 Other | | 0.08866 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 1003340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003340 -326.85632 -326.85632 -152.14865 254.96937 -239.02742 -472.3879 -326.85632 0 1003400 -326.85764 -326.85764 42.06216 60.679407 40.618758 24.888313 -326.85764 0 1003500 -326.8577 -326.8577 -1.3116195 0.065438002 -2.1286511 -1.8716454 -326.8577 0 1003600 -326.8577 -326.8577 0.061717052 -0.85866142 -0.33173461 1.3755472 -326.8577 0 1003700 -326.8577 -326.8577 -0.18020767 0.058399106 0.12980281 -0.72882493 -326.8577 0 1003800 -326.8577 -326.8577 -0.21448599 -0.36994813 -0.077546912 -0.19596292 -326.8577 0 1003845 -326.8577 -326.8577 0.0088342251 0.0044392429 0.019052446 0.0030109864 -326.8577 0 Loop time of 0.771274 on 1 procs for 505 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.856317703 -326.857700133 -326.857700133 Force two-norm initial, final = 0.749026 2.58276e-05 Force max component initial, final = 0.589116 2.37596e-05 Final line search alpha, max atom move = 1 2.37596e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60163 | 0.60163 | 0.60163 | 0.0 | 78.00 Neigh | 0.075001 | 0.075001 | 0.075001 | 0.0 | 9.72 Comm | 0.027959 | 0.027959 | 0.027959 | 0.0 | 3.63 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.12 Other | | 0.06557 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003845 -326.92827 -326.92827 -151.69386 319.63335 -274.72428 -499.99065 -326.92827 0 1003900 -326.92992 -326.92992 -3.135839 33.285314 -26.930884 -15.761947 -326.92992 0 1004000 -326.93002 -326.93002 15.017692 3.6855346 9.401055 31.966487 -326.93002 0 1004100 -326.93002 -326.93002 0.41698088 0.17522067 0.58836678 0.48735519 -326.93002 0 1004200 -326.93002 -326.93002 0.0099952166 0.010259905 0.0096899879 0.010035757 -326.93002 0 1004300 -326.93002 -326.93002 0.00013970029 0.0004876305 -0.00013698129 6.8451673e-05 -326.93002 0 1004392 -326.93002 -326.93002 -1.4318026e-05 -1.6279437e-05 -1.0632339e-05 -1.6042302e-05 -326.93002 0 Loop time of 0.818996 on 1 procs for 547 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 = -326.928269595 -326.930020892 -326.930020892 Force two-norm initial, final = 0.834811 3.14821e-08 Force max component initial, final = 0.623434 2.02907e-08 Final line search alpha, max atom move = 1 2.02907e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65232 | 0.65232 | 0.65232 | 0.0 | 79.65 Neigh | 0.065404 | 0.065404 | 0.065404 | 0.0 | 7.99 Comm | 0.028954 | 0.028954 | 0.028954 | 0.0 | 3.54 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.13 Other | | 0.07114 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004392 -327.00534 -327.00534 -141.68066 372.56201 -275.1034 -522.50059 -327.00534 0 1004400 -327.00668 -327.00668 -17.60463 9.5136289 -62.977485 0.64996721 -327.00668 0 1004500 -327.0073 -327.0073 -1.6523486 -7.895932 6.381233 -3.4423469 -327.0073 0 1004600 -327.0073 -327.0073 -0.67631883 -0.29083062 0.58726115 -2.325387 -327.0073 0 1004700 -327.0073 -327.0073 0.4109012 0.21019863 1.0649973 -0.042492328 -327.0073 0 1004800 -327.0073 -327.0073 -0.0021267902 -0.011846808 0.00070513073 0.0047613063 -327.0073 0 1004856 -327.0073 -327.0073 0.0010385593 0.00250169 -0.0017888048 0.0024027927 -327.0073 0 Loop time of 0.692495 on 1 procs for 464 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.005336148 -327.00730087 -327.00730087 Force two-norm initial, final = 0.890676 6.75441e-06 Force max component initial, final = 0.651392 3.11749e-06 Final line search alpha, max atom move = 1 3.11749e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55261 | 0.55261 | 0.55261 | 0.0 | 79.80 Neigh | 0.054605 | 0.054605 | 0.054605 | 0.0 | 7.89 Comm | 0.02424 | 0.02424 | 0.02424 | 0.0 | 3.50 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.13 Other | | 0.06003 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 79 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 : 1004856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004856 -327.07906 -327.07906 -117.21629 422.65008 -281.64816 -492.6508 -327.07906 0 1004900 -327.08076 -327.08076 -24.737127 -50.588604 -28.800099 5.1773215 -327.08076 0 1005000 -327.08088 -327.08088 4.0792964 2.9147338 -2.7649293 12.088085 -327.08088 0 1005100 -327.08088 -327.08088 0.064923409 0.02162223 0.1418308 0.031317199 -327.08088 0 1005200 -327.08088 -327.08088 -0.012611279 -0.018983905 -0.0012304277 -0.017619505 -327.08088 0 1005300 -327.08088 -327.08088 5.1442208e-05 -0.0010256893 0.001394429 -0.00021441311 -327.08088 0 1005400 -327.08088 -327.08088 1.2320969e-06 1.7133215e-06 5.7303595e-07 1.4099334e-06 -327.08088 0 1005500 -327.08088 -327.08088 4.1037786e-08 2.5898287e-07 1.0774089e-07 -2.436104e-07 -327.08088 0 1005510 -327.08088 -327.08088 4.4317781e-08 4.1669277e-08 5.7556092e-08 3.3727974e-08 -327.08088 0 Loop time of 0.960082 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 = -327.079063013 -327.080883619 -327.080883619 Force two-norm initial, final = 0.900146 1.1553e-10 Force max component initial, final = 0.614082 7.17481e-11 Final line search alpha, max atom move = 1 7.17481e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78162 | 0.78162 | 0.78162 | 0.0 | 81.41 Neigh | 0.059454 | 0.059454 | 0.059454 | 0.0 | 6.19 Comm | 0.032849 | 0.032849 | 0.032849 | 0.0 | 3.42 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.00126 | 0.00126 | 0.00126 | 0.0 | 0.13 Other | | 0.08468 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005510 -327.14086 -327.14086 -130.66025 369.43029 -301.08798 -460.32305 -327.14086 0 1005600 -327.14228 -327.14228 4.3553709 -1.4243201 -1.9886974 16.47913 -327.14228 0 1005700 -327.14233 -327.14233 -0.96445387 2.3255082 -5.4829689 0.26409915 -327.14233 0 1005800 -327.14233 -327.14233 -0.51352442 -0.21641327 -0.57651183 -0.74764817 -327.14233 0 1005900 -327.14233 -327.14233 -0.0032686487 0.0041765945 0.0018112927 -0.015793833 -327.14233 0 1006000 -327.14233 -327.14233 -0.00026475028 -9.6918521e-05 -0.00032763053 -0.00036970178 -327.14233 0 1006100 -327.14233 -327.14233 -7.4090693e-07 -4.8056519e-06 6.3785598e-06 -3.7956286e-06 -327.14233 0 1006200 -327.14233 -327.14233 -1.0222654e-06 -1.6876101e-06 -1.8219321e-06 4.4274617e-07 -327.14233 0 1006247 -327.14233 -327.14233 2.9466892e-07 4.9147914e-07 4.869327e-07 -9.4405068e-08 -327.14233 0 Loop time of 1.0816 on 1 procs for 737 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 = -327.14085624 -327.142330326 -327.142330326 Force two-norm initial, final = 0.840407 8.72531e-10 Force max component initial, final = 0.573711 6.12276e-10 Final line search alpha, max atom move = 1 6.12276e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87601 | 0.87601 | 0.87601 | 0.0 | 80.99 Neigh | 0.071692 | 0.071692 | 0.071692 | 0.0 | 6.63 Comm | 0.037311 | 0.037311 | 0.037311 | 0.0 | 3.45 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0014114 | 0.0014114 | 0.0014114 | 0.0 | 0.13 Other | | 0.09501 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006247 -327.18176 -327.18176 -63.038273 391.32015 -308.05228 -272.38269 -327.18176 0 1006300 -327.18243 -327.18243 -4.9172093 -26.517574 19.828082 -8.062136 -327.18243 0 1006400 -327.18248 -327.18248 -0.24396259 0.80823299 1.7082468 -3.2483676 -327.18248 0 1006500 -327.18248 -327.18248 1.4718763 1.0260148 2.7323935 0.6572204 -327.18248 0 1006600 -327.18248 -327.18248 0.35114447 1.0274137 -0.39628536 0.42230506 -327.18248 0 1006700 -327.18248 -327.18248 0.048774368 -0.047754312 -0.01761249 0.2116899 -327.18248 0 1006800 -327.18248 -327.18248 0.00051836512 0.0014901961 0.0010481717 -0.00098327247 -327.18248 0 1006900 -327.18248 -327.18248 0.00027026682 0.00035593058 0.00048339418 -2.8524281e-05 -327.18248 0 1007000 -327.18248 -327.18248 -2.800382e-08 6.7610038e-06 -7.404883e-06 5.5986777e-07 -327.18248 0 1007063 -327.18248 -327.18248 1.7764162e-08 3.7360246e-08 8.7984358e-08 -7.2052117e-08 -327.18248 0 Loop time of 1.19601 on 1 procs for 816 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.181762781 -327.182483923 -327.182483923 Force two-norm initial, final = 0.714832 1.53852e-10 Force max component initial, final = 0.487644 1.0966e-10 Final line search alpha, max atom move = 1 1.0966e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97065 | 0.97065 | 0.97065 | 0.0 | 81.16 Neigh | 0.077263 | 0.077263 | 0.077263 | 0.0 | 6.46 Comm | 0.041108 | 0.041108 | 0.041108 | 0.0 | 3.44 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.0015287 | 0.0015287 | 0.0015287 | 0.0 | 0.13 Other | | 0.1053 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 113 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007063 -327.19166 -327.19166 2.9322951 335.18329 -300.02803 -26.358375 -327.19166 0 1007100 -327.19179 -327.19179 -2.840755 -5.1565257 -0.45138034 -2.914359 -327.19179 0 1007200 -327.19179 -327.19179 -0.93326401 -0.8831557 -1.6986372 -0.21799912 -327.19179 0 1007300 -327.19179 -327.19179 -0.31248278 -0.14433176 -0.4674329 -0.32568368 -327.19179 0 1007400 -327.19179 -327.19179 0.027933692 -0.062106222 0.14524882 0.00065847821 -327.19179 0 1007500 -327.19179 -327.19179 -0.030450763 -0.039653713 -0.075347043 0.023648466 -327.19179 0 1007600 -327.19179 -327.19179 0.010262066 0.012109164 0.025834466 -0.0071574303 -327.19179 0 1007700 -327.19179 -327.19179 -0.03581776 -0.04218896 0.021403116 -0.086667438 -327.19179 0 1007782 -327.19179 -327.19179 -0.00090205552 -0.0085779298 0.0064946506 -0.00062288738 -327.19179 0 Loop time of 0.983731 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.191663083 -327.191786973 -327.191786973 Force two-norm initial, final = 0.562222 2.62671e-05 Force max component initial, final = 0.417661 1.0686e-05 Final line search alpha, max atom move = 1 1.0686e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85504 | 0.85504 | 0.85504 | 0.0 | 86.92 Neigh | 0.0040941 | 0.0040941 | 0.0040941 | 0.0 | 0.42 Comm | 0.030844 | 0.030844 | 0.030844 | 0.0 | 3.14 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0013759 | 0.0013759 | 0.0013759 | 0.0 | 0.14 Other | | 0.09218 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 1007782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007782 -327.1634 -327.1634 29.534893 184.97163 -277.26911 180.90216 -327.1634 0 1007800 -327.16368 -327.16368 -13.027186 -0.12152917 -34.979492 -3.9805358 -327.16368 0 1007900 -327.16372 -327.16372 1.5835515 0.03802065 3.4367116 1.2759223 -327.16372 0 1008000 -327.16372 -327.16372 0.51489262 0.52904543 1.1894158 -0.17378339 -327.16372 0 1008100 -327.16372 -327.16372 0.2420607 -0.10643163 0.40384298 0.42877074 -327.16372 0 1008200 -327.16372 -327.16372 -0.11085716 0.56469783 -0.33082308 -0.56644622 -327.16372 0 1008300 -327.16372 -327.16372 -0.010862818 -0.049073409 -0.065454912 0.081939867 -327.16372 0 1008400 -327.16372 -327.16372 -0.00091904418 0.0066007727 -0.011074567 0.0017166623 -327.16372 0 1008500 -327.16372 -327.16372 -6.8185718e-05 -0.0002796619 -0.00017485173 0.00024995648 -327.16372 0 1008600 -327.16372 -327.16372 1.9894831e-09 2.6616605e-09 9.8714205e-09 -6.5646319e-09 -327.16372 0 1008635 -327.16372 -327.16372 -3.9839113e-10 -3.0090396e-09 -6.6248079e-09 8.4386741e-09 -327.16372 0 Loop time of 1.1876 on 1 procs for 853 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 = -327.16339649 -327.163721597 -327.163721597 Force two-norm initial, final = 0.478334 1.47792e-11 Force max component initial, final = 0.345496 1.05146e-11 Final line search alpha, max atom move = 1 1.05146e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0138 | 1.0138 | 1.0138 | 0.0 | 85.37 Neigh | 0.02323 | 0.02323 | 0.02323 | 0.0 | 1.96 Comm | 0.038403 | 0.038403 | 0.038403 | 0.0 | 3.23 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.0016406 | 0.0016406 | 0.0016406 | 0.0 | 0.14 Other | | 0.1103 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008635 -327.09351 -327.09351 131.79755 136.83669 -212.97049 471.52646 -327.09351 0 1008700 -327.09506 -327.09506 -15.118884 -23.117619 -7.4613575 -14.777677 -327.09506 0 1008800 -327.09509 -327.09509 -0.46845955 -3.0979147 -2.0259008 3.7184368 -327.09509 0 1008900 -327.09509 -327.09509 0.82345292 0.92297366 0.2105418 1.3368433 -327.09509 0 1009000 -327.09509 -327.09509 -0.0046692022 -0.00052573922 -0.011939094 -0.0015427731 -327.09509 0 1009091 -327.09509 -327.09509 -0.00013840439 -1.0068307e-05 -6.3050338e-05 -0.00034209451 -327.09509 0 Loop time of 0.670353 on 1 procs for 456 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.093514135 -327.095086834 -327.095086834 Force two-norm initial, final = 0.68965 8.14816e-07 Force max component initial, final = 0.587573 4.26251e-07 Final line search alpha, max atom move = 1 4.26251e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54202 | 0.54202 | 0.54202 | 0.0 | 80.86 Neigh | 0.044819 | 0.044819 | 0.044819 | 0.0 | 6.69 Comm | 0.023382 | 0.023382 | 0.023382 | 0.0 | 3.49 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.13 Other | | 0.05914 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009091 -326.98724 -326.98724 226.90525 100.04924 -166.96313 747.62964 -326.98724 0 1009100 -326.99005 -326.99005 -254.18347 -79.055711 -286.8271 -396.66761 -326.99005 0 1009200 -326.99093 -326.99093 -2.0579716 -4.1837305 2.5895449 -4.5797291 -326.99093 0 1009300 -326.99094 -326.99094 0.031408503 0.078311985 -0.071321147 0.08723467 -326.99094 0 1009400 -326.99094 -326.99094 0.057237066 0.075552746 -0.045634509 0.14179296 -326.99094 0 1009500 -326.99094 -326.99094 -0.010443778 0.036507926 0.015527644 -0.083366903 -326.99094 0 1009600 -326.99094 -326.99094 -2.6104511e-05 4.7343819e-05 0.00014435794 -0.00027001529 -326.99094 0 1009700 -326.99094 -326.99094 -1.0559876e-07 2.6475184e-08 1.9002399e-06 -2.2435113e-06 -326.99094 0 1009713 -326.99094 -326.99094 3.0071053e-06 -1.380724e-07 5.8975038e-06 3.2618845e-06 -326.99094 0 Loop time of 0.908393 on 1 procs for 622 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.987244342 -326.990940115 -326.990940115 Force two-norm initial, final = 1.00073 8.42008e-09 Force max component initial, final = 0.931753 7.35233e-09 Final line search alpha, max atom move = 1 7.35233e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7383 | 0.7383 | 0.7383 | 0.0 | 81.27 Neigh | 0.057325 | 0.057325 | 0.057325 | 0.0 | 6.31 Comm | 0.031338 | 0.031338 | 0.031338 | 0.0 | 3.45 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.0011985 | 0.0011985 | 0.0011985 | 0.0 | 0.13 Other | | 0.08006 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009713 -326.85278 -326.85278 243.63225 -84.450478 -138.96821 954.31544 -326.85278 0 1009800 -326.85869 -326.85869 -21.806877 -45.239868 -28.23747 8.0567082 -326.85869 0 1009900 -326.85877 -326.85877 -3.9381282 -4.5734477 -1.7671709 -5.4737659 -326.85877 0 1010000 -326.85877 -326.85877 0.17239628 2.640934 -1.0133579 -1.1103872 -326.85877 0 1010100 -326.85877 -326.85877 0.92576037 0.1643738 1.0102048 1.6027026 -326.85877 0 1010200 -326.85877 -326.85877 -0.023014407 -0.03453745 0.13525197 -0.16975774 -326.85877 0 1010300 -326.85877 -326.85877 -0.015934428 -0.014147637 -0.021007056 -0.012648591 -326.85877 0 1010400 -326.85877 -326.85877 0.012213938 0.0054432407 0.014949292 0.01624928 -326.85877 0 1010405 -326.85877 -326.85877 -0.024958144 -0.031527361 -0.013139666 -0.030207406 -326.85877 0 Loop time of 1.03953 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.852776459 -326.858773862 -326.858773862 Force two-norm initial, final = 1.25502 5.86285e-05 Force max component initial, final = 1.18962 3.9317e-05 Final line search alpha, max atom move = 1 3.9317e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82227 | 0.82227 | 0.82227 | 0.0 | 79.10 Neigh | 0.089383 | 0.089383 | 0.089383 | 0.0 | 8.60 Comm | 0.037042 | 0.037042 | 0.037042 | 0.0 | 3.56 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.0013037 | 0.0013037 | 0.0013037 | 0.0 | 0.13 Other | | 0.08935 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010405 -326.70327 -326.70327 238.92628 -256.83798 -112.9747 1086.5915 -326.70327 0 1010500 -326.71065 -326.71065 -2.2601237 15.689525 -47.662838 25.192942 -326.71065 0 1010600 -326.71068 -326.71068 0.32501112 -0.60915977 1.3467911 0.23740201 -326.71068 0 1010700 -326.71068 -326.71068 -0.59183104 0.62600044 -1.1297313 -1.2717623 -326.71068 0 1010772 -326.71068 -326.71068 -0.00090123357 -0.015916503 -0.010158275 0.023371078 -326.71068 0 Loop time of 0.583471 on 1 procs for 367 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.703270148 -326.710681733 -326.710681733 Force two-norm initial, final = 1.45253 6.6892e-05 Force max component initial, final = 1.35491 2.91367e-05 Final line search alpha, max atom move = 1 2.91367e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43702 | 0.43702 | 0.43702 | 0.0 | 74.90 Neigh | 0.075927 | 0.075927 | 0.075927 | 0.0 | 13.01 Comm | 0.022044 | 0.022044 | 0.022044 | 0.0 | 3.78 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.12 Other | | 0.0477 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010772 -326.54825 -326.54825 218.07113 -351.60065 -107.65431 1113.4684 -326.54825 0 1010800 -326.5554 -326.5554 -16.882957 -49.98384 6.5527034 -7.2177344 -326.5554 0 1010900 -326.55604 -326.55604 -1.106509 -2.7472834 4.4893512 -5.0615948 -326.55604 0 1011000 -326.55606 -326.55606 0.11913029 0.5446389 0.23991615 -0.42716418 -326.55606 0 1011100 -326.55606 -326.55606 0.27318059 0.88941547 -0.68287143 0.61299774 -326.55606 0 1011200 -326.55606 -326.55606 -0.16171536 0.30959914 -0.51614138 -0.27860383 -326.55606 0 1011300 -326.55606 -326.55606 -0.044864598 -0.037002151 -0.065304778 -0.032286864 -326.55606 0 1011400 -326.55606 -326.55606 -0.0047968 -0.0023297804 -0.0074020957 -0.004658524 -326.55606 0 1011433 -326.55606 -326.55606 0.00090078531 0.0055047782 -0.00068071921 -0.0021217031 -326.55606 0 Loop time of 0.980464 on 1 procs for 661 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 = -326.548246185 -326.556057511 -326.556057511 Force two-norm initial, final = 1.51865 7.56907e-06 Force max component initial, final = 1.38882 6.86961e-06 Final line search alpha, max atom move = 1 6.86961e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78725 | 0.78725 | 0.78725 | 0.0 | 80.29 Neigh | 0.072156 | 0.072156 | 0.072156 | 0.0 | 7.36 Comm | 0.034148 | 0.034148 | 0.034148 | 0.0 | 3.48 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0012827 | 0.0012827 | 0.0012827 | 0.0 | 0.13 Other | | 0.08544 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011433 -326.39392 -326.39392 271.57992 -309.91827 -59.256295 1183.9143 -326.39392 0 1011500 -326.40191 -326.40191 -3.364935 -14.390018 3.2774124 1.0178005 -326.40191 0 1011600 -326.40212 -326.40212 0.1550049 4.6474582 -0.19299267 -3.9894508 -326.40212 0 1011700 -326.40212 -326.40212 0.00053120189 -1.2657891 -1.2985006 2.5658833 -326.40212 0 1011800 -326.40212 -326.40212 1.3850579 2.6083614 1.5040629 0.042749524 -326.40212 0 1011900 -326.40212 -326.40212 0.052360701 0.091099864 0.03423999 0.03174225 -326.40212 0 1012000 -326.40212 -326.40212 0.00079150456 0.0012997432 0.00049146947 0.00058330099 -326.40212 0 1012088 -326.40212 -326.40212 6.8845587e-06 2.2560451e-05 -1.150003e-05 9.5932543e-06 -326.40212 0 Loop time of 0.985612 on 1 procs for 655 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.393915248 -326.402122467 -326.402122467 Force two-norm initial, final = 1.58425 1.11883e-07 Force max component initial, final = 1.47707 2.81621e-08 Final line search alpha, max atom move = 1 2.81621e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78196 | 0.78196 | 0.78196 | 0.0 | 79.34 Neigh | 0.081943 | 0.081943 | 0.081943 | 0.0 | 8.31 Comm | 0.034903 | 0.034903 | 0.034903 | 0.0 | 3.54 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00124 | 0.00124 | 0.00124 | 0.0 | 0.13 Other | | 0.08538 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012088 -326.44793 -326.44793 -78.646984 -4.3781375 104.24602 -335.80884 -326.44793 0 1012100 -326.44849 -326.44849 -24.380463 -30.416028 -15.408616 -27.316745 -326.44849 0 1012200 -326.44862 -326.44862 0.058620553 -0.7927595 0.43057631 0.53804484 -326.44862 0 1012300 -326.44862 -326.44862 0.274919 0.61518172 0.3626033 -0.15302802 -326.44862 0 1012400 -326.44862 -326.44862 0.0010480206 -0.00075927976 -0.010750017 0.014653358 -326.44862 0 1012500 -326.44862 -326.44862 0.002943758 0.003156362 0.0028580168 0.0028168953 -326.44862 0 1012600 -326.44862 -326.44862 -2.205957e-05 -1.7033644e-05 -2.6829453e-05 -2.2315614e-05 -326.44862 0 1012700 -326.44862 -326.44862 1.0547582e-08 6.9162623e-09 1.7285788e-08 7.4406971e-09 -326.44862 0 1012800 -326.44862 -326.44862 1.4022939e-09 8.8972289e-09 -9.4950935e-09 4.8047463e-09 -326.44862 0 1012862 -326.44862 -326.44862 2.7518706e-10 -3.1196323e-09 -7.5026512e-10 4.6954586e-09 -326.44862 0 Loop time of 1.09416 on 1 procs for 774 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.447930274 -326.448622851 -326.448622851 Force two-norm initial, final = 0.45384 7.27043e-12 Force max component initial, final = 0.419097 5.8603e-12 Final line search alpha, max atom move = 1 5.8603e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93194 | 0.93194 | 0.93194 | 0.0 | 85.17 Neigh | 0.025038 | 0.025038 | 0.025038 | 0.0 | 2.29 Comm | 0.035132 | 0.035132 | 0.035132 | 0.0 | 3.21 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.02 Modify | 0.0014937 | 0.0014937 | 0.0014937 | 0.0 | 0.14 Other | | 0.1003 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 1012862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012862 -326.29918 -326.29918 252.60641 -324.5624 -19.223075 1101.6047 -326.29918 0 1012900 -326.30587 -326.30587 32.568385 95.905841 -55.479579 57.278894 -326.30587 0 1013000 -326.30619 -326.30619 -0.74431439 -0.76615514 -0.56727701 -0.89951102 -326.30619 0 1013100 -326.3062 -326.3062 0.15801416 0.14240547 0.13341743 0.19821959 -326.3062 0 1013200 -326.3062 -326.3062 0.15123739 0.30249534 0.070406235 0.0808106 -326.3062 0 1013300 -326.3062 -326.3062 0.0061424659 0.035732082 -0.037903013 0.020598329 -326.3062 0 1013400 -326.3062 -326.3062 0.0023497601 0.0093209878 -0.0083493711 0.0060776635 -326.3062 0 1013421 -326.3062 -326.3062 0.0026682842 0.0033486149 -0.00080141845 0.0054576562 -326.3062 0 Loop time of 0.824632 on 1 procs for 559 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 = -326.299184235 -326.306196288 -326.306196288 Force two-norm initial, final = 1.48386 8.40573e-06 Force max component initial, final = 1.37469 6.80968e-06 Final line search alpha, max atom move = 1 6.80968e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66596 | 0.66596 | 0.66596 | 0.0 | 80.76 Neigh | 0.056955 | 0.056955 | 0.056955 | 0.0 | 6.91 Comm | 0.028378 | 0.028378 | 0.028378 | 0.0 | 3.44 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.13 Other | | 0.07215 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013421 -326.16979 -326.16979 216.59301 -343.51917 -17.335693 1010.6339 -326.16979 0 1013500 -326.17551 -326.17551 8.9560217 25.382085 -1.3530317 2.839012 -326.17551 0 1013600 -326.17561 -326.17561 -16.289249 -18.821783 -17.844012 -12.201951 -326.17561 0 1013700 -326.17562 -326.17562 -1.2544483 -0.96659168 -0.93606341 -1.8606898 -326.17562 0 1013800 -326.17562 -326.17562 1.043654 1.2064606 1.7751587 0.14934274 -326.17562 0 1013900 -326.17562 -326.17562 -0.030982285 -0.051758765 -0.020036204 -0.021151887 -326.17562 0 1014000 -326.17562 -326.17562 0.0096241804 0.015911864 -0.0046534192 0.017614096 -326.17562 0 1014085 -326.17562 -326.17562 0.0017239862 -0.0060972121 0.0038347571 0.0074344136 -326.17562 0 Loop time of 0.986199 on 1 procs for 664 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 = -326.169789031 -326.175618312 -326.175618312 Force two-norm initial, final = 1.37745 1.33789e-05 Force max component initial, final = 1.26156 9.27926e-06 Final line search alpha, max atom move = 1 9.27926e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79123 | 0.79123 | 0.79123 | 0.0 | 80.23 Neigh | 0.073706 | 0.073706 | 0.073706 | 0.0 | 7.47 Comm | 0.03426 | 0.03426 | 0.03426 | 0.0 | 3.47 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.0012541 | 0.0012541 | 0.0012541 | 0.0 | 0.13 Other | | 0.08558 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 106 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014085 -326.05774 -326.05774 169.86032 -348.36862 -22.402131 880.35172 -326.05774 0 1014100 -326.06144 -326.06144 -34.669893 1.5618259 -158.1214 52.54989 -326.06144 0 1014200 -326.06207 -326.06207 -7.9601994 -21.298349 13.821273 -16.403522 -326.06207 0 1014300 -326.06209 -326.06209 0.014678223 2.6985926 -0.40366911 -2.2508889 -326.06209 0 1014400 -326.06209 -326.06209 0.80921274 -0.64513391 0.022059954 3.0507122 -326.06209 0 1014500 -326.06209 -326.06209 -0.050149194 0.2474424 -0.39351728 -0.0043726949 -326.06209 0 1014600 -326.06209 -326.06209 -0.029083684 -0.022991344 -0.062454734 -0.001804973 -326.06209 0 1014700 -326.06209 -326.06209 -0.00013217464 0.00014059391 -0.00012189462 -0.00041522322 -326.06209 0 1014800 -326.06209 -326.06209 1.2230582e-06 5.233037e-05 -5.092947e-05 2.2682744e-06 -326.06209 0 1014876 -326.06209 -326.06209 4.0292533e-08 6.5599638e-08 -1.6372947e-08 7.1650907e-08 -326.06209 0 Loop time of 1.17104 on 1 procs for 791 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 = -326.057744574 -326.062094907 -326.062094907 Force two-norm initial, final = 1.22013 1.23504e-10 Force max component initial, final = 1.09925 8.94563e-11 Final line search alpha, max atom move = 1 8.94563e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94479 | 0.94479 | 0.94479 | 0.0 | 80.68 Neigh | 0.082377 | 0.082377 | 0.082377 | 0.0 | 7.03 Comm | 0.040306 | 0.040306 | 0.040306 | 0.0 | 3.44 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.0015147 | 0.0015147 | 0.0015147 | 0.0 | 0.13 Other | | 0.1019 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014876 -325.96504 -325.96504 169.30928 -241.92518 4.4601043 745.39293 -325.96504 0 1014900 -325.96784 -325.96784 16.367034 -30.412141 90.962915 -11.44967 -325.96784 0 1015000 -325.96812 -325.96812 8.1123671 8.5043374 13.789866 2.0428978 -325.96812 0 1015100 -325.96812 -325.96812 0.47839404 0.91104657 -0.29836667 0.82250221 -325.96812 0 1015200 -325.96812 -325.96812 0.048551062 -0.057211822 0.37500071 -0.1721357 -325.96812 0 1015300 -325.96812 -325.96812 -0.18321778 -0.28440816 -0.41645789 0.1512127 -325.96812 0 1015400 -325.96812 -325.96812 -0.01569592 -0.042430931 -0.0055911105 0.00093428297 -325.96812 0 1015500 -325.96812 -325.96812 -0.00068062642 -0.00051190865 -0.0019404743 0.00041050373 -325.96812 0 1015527 -325.96812 -325.96812 0.0015991684 0.0017835992 -0.00025062637 0.0032645322 -325.96812 0 Loop time of 0.948762 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.965037694 -325.968119266 -325.968119266 Force two-norm initial, final = 1.01076 4.91322e-06 Force max component initial, final = 0.930952 4.07694e-06 Final line search alpha, max atom move = 1 4.07694e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77696 | 0.77696 | 0.77696 | 0.0 | 81.89 Neigh | 0.054385 | 0.054385 | 0.054385 | 0.0 | 5.73 Comm | 0.032189 | 0.032189 | 0.032189 | 0.0 | 3.39 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.0012403 | 0.0012403 | 0.0012403 | 0.0 | 0.13 Other | | 0.08381 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015527 -325.89332 -325.89332 131.7992 -188.73841 6.1421957 577.9938 -325.89332 0 1015600 -325.89514 -325.89514 -3.8511207 -5.6096817 -4.1155248 -1.8281555 -325.89514 0 1015700 -325.89516 -325.89516 -0.11889669 -0.58281408 0.2472731 -0.021149086 -325.89516 0 1015800 -325.89516 -325.89516 0.74971276 0.40569649 0.82580753 1.0176343 -325.89516 0 1015900 -325.89516 -325.89516 0.026066525 0.032981194 0.036127973 0.0090904069 -325.89516 0 1016000 -325.89516 -325.89516 0.0063979672 -0.026296227 0.019395646 0.026094482 -325.89516 0 1016049 -325.89516 -325.89516 -0.0027273884 -0.0038735056 -0.0026443373 -0.0016643225 -325.89516 0 Loop time of 0.760617 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.893317359 -325.895163199 -325.895163199 Force two-norm initial, final = 0.784014 6.22545e-06 Force max component initial, final = 0.722042 4.84016e-06 Final line search alpha, max atom move = 1 4.84016e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62466 | 0.62466 | 0.62466 | 0.0 | 82.13 Neigh | 0.041793 | 0.041793 | 0.041793 | 0.0 | 5.49 Comm | 0.025561 | 0.025561 | 0.025561 | 0.0 | 3.36 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.13 Other | | 0.06748 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1016049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016049 -325.84413 -325.84413 56.711851 -155.65518 -18.48356 344.27429 -325.84413 0 1016100 -325.8449 -325.8449 1.6538342 1.9825668 1.5285091 1.4504267 -325.8449 0 1016200 -325.84491 -325.84491 0.10480494 0.53334594 -0.37387376 0.15494264 -325.84491 0 1016300 -325.84492 -325.84492 0.61214033 2.5756979 1.0070386 -1.7463155 -325.84492 0 1016400 -325.84492 -325.84492 -0.11334527 -0.31895885 -0.38851927 0.36744231 -325.84492 0 1016500 -325.84492 -325.84492 -0.024783555 -0.014504564 -0.031161879 -0.028684223 -325.84492 0 1016541 -325.84492 -325.84492 -0.00029391669 0.00068244002 -0.0012192814 -0.00034490873 -325.84492 0 Loop time of 0.711153 on 1 procs for 492 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.844131925 -325.844916018 -325.844916018 Force two-norm initial, final = 0.490048 2.06557e-06 Force max component initial, final = 0.430151 1.52352e-06 Final line search alpha, max atom move = 1 1.52352e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58853 | 0.58853 | 0.58853 | 0.0 | 82.76 Neigh | 0.03408 | 0.03408 | 0.03408 | 0.0 | 4.79 Comm | 0.023861 | 0.023861 | 0.023861 | 0.0 | 3.36 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.13 Other | | 0.06362 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1016541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016541 -325.81808 -325.81808 14.018859 -93.56854 -21.374587 156.9997 -325.81808 0 1016600 -325.81827 -325.81827 10.299688 5.0239898 17.153832 8.721242 -325.81827 0 1016700 -325.81827 -325.81827 0.42042078 0.56146112 -0.10075755 0.80055876 -325.81827 0 1016800 -325.81827 -325.81827 0.20099979 0.24952663 0.05640095 0.29707179 -325.81827 0 1016900 -325.81827 -325.81827 -0.10797208 -0.12697361 -0.11464415 -0.082298472 -325.81827 0 1016975 -325.81827 -325.81827 0.00016707294 0.00016907098 -0.00034620611 0.00067835393 -325.81827 0 Loop time of 0.619857 on 1 procs for 434 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.818080518 -325.818268023 -325.818268023 Force two-norm initial, final = 0.239349 1.34849e-06 Force max component initial, final = 0.19618 8.47612e-07 Final line search alpha, max atom move = 1 8.47612e-07 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52082 | 0.52082 | 0.52082 | 0.0 | 84.02 Neigh | 0.021004 | 0.021004 | 0.021004 | 0.0 | 3.39 Comm | 0.020375 | 0.020375 | 0.020375 | 0.0 | 3.29 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.14 Other | | 0.05664 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 30 Dangerous builds = 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 : 1016975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016975 -325.81538 -325.81538 5.3528014 -4.3852931 -1.1428383 21.586536 -325.81538 0 1017000 -325.8154 -325.8154 -0.63072587 -0.057647025 -2.3481247 0.51359415 -325.8154 0 1017100 -325.8154 -325.8154 -1.1428455 -1.6585535 -1.2588265 -0.51115638 -325.8154 0 1017200 -325.8154 -325.8154 -0.44594384 -0.27988219 0.12214401 -1.1800933 -325.8154 0 1017300 -325.8154 -325.8154 -0.031241026 -0.12169149 0.34054073 -0.31257232 -325.8154 0 1017400 -325.8154 -325.8154 0.0077068629 0.080422419 -0.028830335 -0.028471495 -325.8154 0 1017500 -325.8154 -325.8154 3.2783547e-05 4.5499322e-05 -5.1177773e-06 5.7969097e-05 -325.8154 0 1017600 -325.8154 -325.8154 1.6445536e-06 -1.0226534e-05 1.41326e-05 1.0275953e-06 -325.8154 0 1017700 -325.8154 -325.8154 4.3567553e-08 -4.629102e-07 5.1705192e-07 7.6560944e-08 -325.8154 0 1017761 -325.8154 -325.8154 8.7659873e-09 2.7732013e-08 3.1782617e-09 -4.6123127e-09 -325.8154 0 Loop time of 1.08469 on 1 procs for 786 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.815382446 -325.815400085 -325.815400085 Force two-norm initial, final = 0.0333824 3.86138e-11 Force max component initial, final = 0.0269744 3.4654e-11 Final line search alpha, max atom move = 1 3.4654e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94186 | 0.94186 | 0.94186 | 0.0 | 86.83 Neigh | 0.0056031 | 0.0056031 | 0.0056031 | 0.0 | 0.52 Comm | 0.033977 | 0.033977 | 0.033977 | 0.0 | 3.13 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0015042 | 0.0015042 | 0.0015042 | 0.0 | 0.14 Other | | 0.1015 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017761 -325.83584 -325.83584 -69.774714 58.003735 -51.450762 -215.87711 -325.83584 0 1017800 -325.83607 -325.83607 3.3221263 -5.0605275 3.2050355 11.821871 -325.83607 0 1017900 -325.83609 -325.83609 3.6601132 9.4129719 -1.434195 3.0015627 -325.83609 0 1018000 -325.83609 -325.83609 -0.060939694 0.021793641 -0.0083037463 -0.19630898 -325.83609 0 1018100 -325.83609 -325.83609 -0.0022358792 0.0056165782 0.0045097149 -0.016833931 -325.83609 0 1018200 -325.83609 -325.83609 -2.7058595e-05 3.5591113e-05 0.00014318613 -0.00025995302 -325.83609 0 1018217 -325.83609 -325.83609 -2.5887867e-05 -0.00014644358 -5.2177807e-05 0.00012095778 -325.83609 0 Loop time of 0.656479 on 1 procs for 456 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 = -325.835840005 -325.836093039 -325.836093039 Force two-norm initial, final = 0.293632 2.51799e-07 Force max component initial, final = 0.26976 1.82973e-07 Final line search alpha, max atom move = 1 1.82973e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54834 | 0.54834 | 0.54834 | 0.0 | 83.53 Neigh | 0.02663 | 0.02663 | 0.02663 | 0.0 | 4.06 Comm | 0.021574 | 0.021574 | 0.021574 | 0.0 | 3.29 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.13 Other | | 0.05894 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 38 Dangerous builds = 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 : 1018217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018217 -325.87958 -325.87958 -76.746769 160.30156 -46.347246 -344.19463 -325.87958 0 1018300 -325.88027 -325.88027 -0.57303879 -1.495649 1.6104194 -1.8338867 -325.88027 0 1018400 -325.88027 -325.88027 2.4759995 2.9900871 2.9011581 1.5367532 -325.88027 0 1018500 -325.88027 -325.88027 0.075458359 0.043588437 0.75960583 -0.57681919 -325.88027 0 1018569 -325.88027 -325.88027 -0.012137717 -0.0058668405 -0.0049090081 -0.025637302 -325.88027 0 Loop time of 0.518348 on 1 procs for 352 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 = -325.879576101 -325.880270705 -325.880270705 Force two-norm initial, final = 0.491821 3.37608e-05 Force max component initial, final = 0.430068 3.20345e-05 Final line search alpha, max atom move = 1 3.20345e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42233 | 0.42233 | 0.42233 | 0.0 | 81.48 Neigh | 0.032023 | 0.032023 | 0.032023 | 0.0 | 6.18 Comm | 0.017636 | 0.017636 | 0.017636 | 0.0 | 3.40 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.13 Other | | 0.04559 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018569 -325.94634 -325.94634 -82.90081 216.00884 0.27930993 -464.99058 -325.94634 0 1018600 -325.94773 -325.94773 -37.564936 -20.453334 -70.032324 -22.209151 -325.94773 0 1018700 -325.94788 -325.94788 -3.3273587 -11.548537 3.8730851 -2.3066247 -325.94788 0 1018800 -325.94789 -325.94789 -0.090904359 -0.16139941 -0.58295328 0.47163962 -325.94789 0 1018900 -325.94789 -325.94789 -0.2383604 0.71560981 -0.36205052 -1.0686405 -325.94789 0 1019000 -325.94789 -325.94789 0.036818434 -0.30014917 0.13332417 0.27728031 -325.94789 0 1019100 -325.94789 -325.94789 0.034878547 -0.075232765 0.0020092613 0.17785915 -325.94789 0 1019200 -325.94789 -325.94789 0.23158006 0.38213556 0.18813814 0.12446647 -325.94789 0 1019300 -325.94789 -325.94789 -0.11608678 -0.14273164 -0.10859263 -0.096936082 -325.94789 0 1019400 -325.94789 -325.94789 -0.12350474 -0.11842582 -0.17738739 -0.074701017 -325.94789 0 1019500 -325.94789 -325.94789 -0.049285993 -0.067502821 -0.046325116 -0.034030043 -325.94789 0 1019600 -325.94789 -325.94789 -0.033974975 -0.071103041 -0.0014963868 -0.029325498 -325.94789 0 1019668 -325.94789 -325.94789 -0.0014112769 0.0014455197 -0.0017627972 -0.0039165532 -325.94789 0 Loop time of 1.6116 on 1 procs for 1099 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.946335928 -325.947893984 -325.947893984 Force two-norm initial, final = 0.662711 5.83007e-06 Force max component initial, final = 0.580938 4.89337e-06 Final line search alpha, max atom move = 1 4.89337e-06 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3263 | 1.3263 | 1.3263 | 0.0 | 82.30 Neigh | 0.085414 | 0.085414 | 0.085414 | 0.0 | 5.30 Comm | 0.054134 | 0.054134 | 0.054134 | 0.0 | 3.36 Output | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.04 Modify | 0.002105 | 0.002105 | 0.002105 | 0.0 | 0.13 Other | | 0.1431 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019668 -326.0352 -326.0352 -119.91409 264.26184 1.0965898 -625.10071 -326.0352 0 1019700 -326.03752 -326.03752 -26.341802 -30.983293 -33.481089 -14.561025 -326.03752 0 1019800 -326.0377 -326.0377 -2.1656785 -2.6495433 -1.1623399 -2.6851524 -326.0377 0 1019900 -326.03771 -326.03771 0.06584502 -0.21797788 -0.046839214 0.46235216 -326.03771 0 1020000 -326.03771 -326.03771 -0.13383726 -0.19552816 -0.14267117 -0.063312447 -326.03771 0 1020100 -326.03771 -326.03771 -0.15535441 0.067177156 -0.17976713 -0.35347326 -326.03771 0 1020200 -326.03771 -326.03771 -0.012015383 -0.0095721022 -0.0047898178 -0.021684228 -326.03771 0 1020300 -326.03771 -326.03771 -0.0087721497 0.0030973774 -0.012380157 -0.017033669 -326.03771 0 1020400 -326.03771 -326.03771 -5.1430029e-05 0.00034503787 0.00061823511 -0.0011175631 -326.03771 0 1020500 -326.03771 -326.03771 -2.9817236e-08 -2.5508679e-07 4.9355113e-07 -3.2791605e-07 -326.03771 0 1020541 -326.03771 -326.03771 -8.002593e-09 -5.151465e-09 -1.204447e-08 -6.8118443e-09 -326.03771 0 Loop time of 1.2762 on 1 procs for 873 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 = -326.035196809 -326.03771281 -326.03771281 Force two-norm initial, final = 0.876717 2.46156e-11 Force max component initial, final = 0.780844 1.50436e-11 Final line search alpha, max atom move = 1 1.50436e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0461 | 1.0461 | 1.0461 | 0.0 | 81.97 Neigh | 0.072241 | 0.072241 | 0.072241 | 0.0 | 5.66 Comm | 0.043237 | 0.043237 | 0.043237 | 0.0 | 3.39 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.0017025 | 0.0017025 | 0.0017025 | 0.0 | 0.13 Other | | 0.1127 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020541 -326.14354 -326.14354 -134.34951 341.18187 10.57248 -754.80289 -326.14354 0 1020600 -326.14721 -326.14721 -2.4441018 22.282213 -11.698976 -17.915542 -326.14721 0 1020700 -326.14742 -326.14742 3.4561039 7.2853922 0.52882897 2.5540904 -326.14742 0 1020800 -326.14743 -326.14743 -0.051290368 -1.6924042e-06 0.010133548 -0.16400296 -326.14743 0 1020900 -326.14743 -326.14743 -0.012247609 0.031180058 0.013203822 -0.081126707 -326.14743 0 1020945 -326.14743 -326.14743 0.0055402037 0.0050298063 0.035117719 -0.023526915 -326.14743 0 Loop time of 0.645803 on 1 procs for 404 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.143540934 -326.147425631 -326.147425631 Force two-norm initial, final = 1.06884 5.63965e-05 Force max component initial, final = 0.942692 4.38518e-05 Final line search alpha, max atom move = 1 4.38518e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48641 | 0.48641 | 0.48641 | 0.0 | 75.32 Neigh | 0.081938 | 0.081938 | 0.081938 | 0.0 | 12.69 Comm | 0.024226 | 0.024226 | 0.024226 | 0.0 | 3.75 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.12 Other | | 0.05234 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020945 -326.27064 -326.27064 -163.69656 364.78124 15.80156 -871.67247 -326.27064 0 1021000 -326.27545 -326.27545 -0.67398474 12.916717 -10.516859 -4.421812 -326.27545 0 1021100 -326.2756 -326.2756 -0.42451679 2.2436404 0.025456948 -3.5426477 -326.2756 0 1021200 -326.2756 -326.2756 -0.29871937 -0.49508068 0.10746481 -0.50854223 -326.2756 0 1021300 -326.2756 -326.2756 -0.022545997 -0.056560592 -0.078446085 0.067368685 -326.2756 0 1021400 -326.2756 -326.2756 0.00059293678 0.00091416285 -7.3604637e-05 0.00093825214 -326.2756 0 1021500 -326.2756 -326.2756 9.2112588e-06 1.3120722e-05 1.109046e-05 3.4225946e-06 -326.2756 0 1021600 -326.2756 -326.2756 2.0602707e-07 -1.5529436e-06 2.5749289e-06 -4.0390408e-07 -326.2756 0 1021700 -326.2756 -326.2756 6.3572666e-09 1.0276791e-08 4.3372077e-09 4.4578006e-09 -326.2756 0 1021764 -326.2756 -326.2756 1.6994136e-09 4.0009929e-09 1.9445496e-09 -8.4730178e-10 -326.2756 0 Loop time of 1.20538 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 = -326.270642009 -326.275601786 -326.275601786 Force two-norm initial, final = 1.22 7.61982e-12 Force max component initial, final = 1.08839 4.99344e-12 Final line search alpha, max atom move = 1 4.99344e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98134 | 0.98134 | 0.98134 | 0.0 | 81.41 Neigh | 0.074814 | 0.074814 | 0.074814 | 0.0 | 6.21 Comm | 0.041276 | 0.041276 | 0.041276 | 0.0 | 3.42 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.0015962 | 0.0015962 | 0.0015962 | 0.0 | 0.13 Other | | 0.1062 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021764 -326.41107 -326.41107 -199.90553 343.88811 15.494394 -959.09909 -326.41107 0 1021800 -326.41658 -326.41658 -24.305501 -74.016877 -60.99714 62.097514 -326.41658 0 1021900 -326.41717 -326.41717 0.64672671 12.698607 23.646275 -34.404702 -326.41717 0 1022000 -326.4172 -326.4172 -1.6335339 -1.6909624 -3.3753479 0.16570876 -326.4172 0 1022100 -326.4172 -326.4172 -2.6395726 -1.9555263 -3.1054508 -2.8577407 -326.4172 0 1022200 -326.41721 -326.41721 0.89459797 0.70561721 0.64092799 1.3372487 -326.41721 0 1022300 -326.41721 -326.41721 0.0075640009 0.0096861844 0.025900809 -0.012894991 -326.41721 0 1022400 -326.41721 -326.41721 0.0010423931 0.0017981413 0.00019199083 0.001137047 -326.41721 0 1022500 -326.41721 -326.41721 3.7529669e-05 5.3539357e-05 3.7712056e-05 2.1337594e-05 -326.41721 0 1022600 -326.41721 -326.41721 -9.8041558e-09 -3.0576639e-08 5.2867009e-09 -4.1225291e-09 -326.41721 0 1022657 -326.41721 -326.41721 -2.4963425e-08 -5.043698e-08 5.2269855e-09 -2.968028e-08 -326.41721 0 Loop time of 1.32693 on 1 procs for 893 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.41107277 -326.417206262 -326.417206262 Force two-norm initial, final = 1.31731 7.39298e-11 Force max component initial, final = 1.19727 6.29299e-11 Final line search alpha, max atom move = 1 6.29299e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.072 | 1.072 | 1.072 | 0.0 | 80.79 Neigh | 0.090643 | 0.090643 | 0.090643 | 0.0 | 6.83 Comm | 0.045964 | 0.045964 | 0.045964 | 0.0 | 3.46 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.02 Modify | 0.0017707 | 0.0017707 | 0.0017707 | 0.0 | 0.13 Other | | 0.1162 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 130 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022657 -326.55917 -326.55917 -242.2087 289.81291 30.400153 -1046.8392 -326.55917 0 1022700 -326.56592 -326.56592 -170.8789 -226.13009 -334.8412 48.334588 -326.56592 0 1022800 -326.56629 -326.56629 9.8258004 -4.2074561 17.556992 16.127866 -326.56629 0 1022900 -326.5663 -326.5663 0.037980839 0.48714162 -0.22363326 -0.14956584 -326.5663 0 1023000 -326.5663 -326.5663 0.078579391 -0.064184212 0.05147016 0.24845222 -326.5663 0 1023100 -326.5663 -326.5663 0.027265308 0.05493921 0.023577995 0.0032787185 -326.5663 0 1023200 -326.5663 -326.5663 0.016196735 0.061884541 -0.0051508568 -0.0081434781 -326.5663 0 1023300 -326.5663 -326.5663 0.0007031553 0.0020244696 0.00071192508 -0.00062692881 -326.5663 0 1023400 -326.5663 -326.5663 -3.8528028e-06 4.8120193e-05 3.8275104e-05 -9.7953705e-05 -326.5663 0 1023471 -326.5663 -326.5663 -1.3241397e-06 -1.2339204e-06 -1.5655798e-06 -1.1729188e-06 -326.5663 0 Loop time of 1.19451 on 1 procs for 814 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.559171665 -326.566296109 -326.566296109 Force two-norm initial, final = 1.40389 2.89289e-09 Force max component initial, final = 1.30644 1.95334e-09 Final line search alpha, max atom move = 1 1.95334e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97964 | 0.97964 | 0.97964 | 0.0 | 82.01 Neigh | 0.066675 | 0.066675 | 0.066675 | 0.0 | 5.58 Comm | 0.040454 | 0.040454 | 0.040454 | 0.0 | 3.39 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.02 Modify | 0.0015745 | 0.0015745 | 0.0015745 | 0.0 | 0.13 Other | | 0.1059 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023471 -326.70847 -326.70847 -273.55935 212.61524 51.675187 -1084.9685 -326.70847 0 1023500 -326.71549 -326.71549 25.90188 16.297106 30.205261 31.203275 -326.71549 0 1023600 -326.71598 -326.71598 0.39377396 3.0669923 1.2860451 -3.1717155 -326.71598 0 1023700 -326.71599 -326.71599 0.31618586 0.51322945 0.44673772 -0.011409608 -326.71599 0 1023800 -326.71599 -326.71599 -0.055963774 -0.14293301 0.0088714942 -0.033829804 -326.71599 0 1023874 -326.71599 -326.71599 -0.023248259 -0.023864786 -0.029791587 -0.016088403 -326.71599 0 Loop time of 0.642584 on 1 procs for 403 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.708468735 -326.715988194 -326.715988194 Force two-norm initial, final = 1.42897 9.13312e-05 Force max component initial, final = 1.35359 3.71568e-05 Final line search alpha, max atom move = 1 3.71568e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48769 | 0.48769 | 0.48769 | 0.0 | 75.89 Neigh | 0.077669 | 0.077669 | 0.077669 | 0.0 | 12.09 Comm | 0.023772 | 0.023772 | 0.023772 | 0.0 | 3.70 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.12 Other | | 0.05256 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023874 -326.85166 -326.85166 -243.65019 188.93113 92.93819 -1012.8199 -326.85166 0 1023900 -326.85762 -326.85762 -19.590548 -0.05598002 -36.545386 -22.170279 -326.85762 0 1024000 -326.85833 -326.85833 16.582262 21.392318 -6.1415042 34.495971 -326.85833 0 1024100 -326.85834 -326.85834 -0.15244881 -0.00051080329 -2.3563411 1.8995054 -326.85834 0 1024200 -326.85834 -326.85834 -0.34313802 -2.2974631 -1.2111331 2.4791822 -326.85834 0 1024300 -326.85834 -326.85834 0.0053185014 0.012091656 -0.17419006 0.17805391 -326.85834 0 1024400 -326.85834 -326.85834 0.011060757 0.01061181 0.00066260025 0.021907859 -326.85834 0 1024500 -326.85834 -326.85834 0.0030190193 0.0042123968 0.0031523337 0.0016923273 -326.85834 0 1024541 -326.85834 -326.85834 -0.00035271712 -0.00029998366 -0.00066031794 -9.7849747e-05 -326.85834 0 Loop time of 0.97092 on 1 procs for 667 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.851656161 -326.858340376 -326.858340376 Force two-norm initial, final = 1.33573 1.00587e-06 Force max component initial, final = 1.26316 8.23298e-07 Final line search alpha, max atom move = 1 8.23298e-07 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80672 | 0.80672 | 0.80672 | 0.0 | 83.09 Neigh | 0.043504 | 0.043504 | 0.043504 | 0.0 | 4.48 Comm | 0.032361 | 0.032361 | 0.032361 | 0.0 | 3.33 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.0013006 | 0.0013006 | 0.0013006 | 0.0 | 0.13 Other | | 0.08681 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 63 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024541 -326.97937 -326.97937 -252.4534 27.976433 110.94981 -896.28643 -326.97937 0 1024600 -326.98428 -326.98428 25.837362 40.452007 40.578493 -3.5184148 -326.98428 0 1024700 -326.98459 -326.98459 -12.015542 -4.8382948 -30.401749 -0.80658336 -326.98459 0 1024800 -326.98463 -326.98463 -0.58027649 -0.35077475 -0.86988813 -0.52016658 -326.98463 0 1024900 -326.98463 -326.98463 0.12099576 0.33543889 0.060008641 -0.032460244 -326.98463 0 1025000 -326.98463 -326.98463 0.00079899039 0.0022224539 -0.0024305353 0.0026050526 -326.98463 0 1025065 -326.98463 -326.98463 -0.00015216036 -0.00062257317 -0.00027402438 0.00044011645 -326.98463 0 Loop time of 0.893741 on 1 procs for 524 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 = -326.979365249 -326.984631001 -326.984631001 Force two-norm initial, final = 1.16781 1.09599e-06 Force max component initial, final = 1.11749 7.75927e-07 Final line search alpha, max atom move = 1 7.75927e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63308 | 0.63308 | 0.63308 | 0.0 | 70.83 Neigh | 0.15504 | 0.15504 | 0.15504 | 0.0 | 17.35 Comm | 0.035707 | 0.035707 | 0.035707 | 0.0 | 4.00 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.11 Other | | 0.06874 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 225 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025065 -327.08015 -327.08015 -226.53687 -86.980523 118.90019 -711.53027 -327.08015 0 1025100 -327.08322 -327.08322 -17.91985 -31.059521 -6.9390987 -15.760931 -327.08322 0 1025200 -327.08351 -327.08351 -2.3869416 -9.8613252 -1.0119749 3.7124755 -327.08351 0 1025300 -327.08352 -327.08352 2.2328186 1.4997267 2.9747111 2.224018 -327.08352 0 1025400 -327.08352 -327.08352 0.45638742 0.42202119 0.49663568 0.45050539 -327.08352 0 1025500 -327.08352 -327.08352 -0.028506266 -0.03316309 0.17245622 -0.22481193 -327.08352 0 1025600 -327.08352 -327.08352 0.0031242383 0.036928826 -0.082778278 0.055222167 -327.08352 0 1025700 -327.08352 -327.08352 -0.0006798762 0.022183513 -0.00654355 -0.017679592 -327.08352 0 1025800 -327.08352 -327.08352 -0.002075928 -0.0023960033 -0.002428251 -0.0014035296 -327.08352 0 1025900 -327.08352 -327.08352 -1.2230415e-07 -3.9465479e-07 5.2163992e-07 -4.9389759e-07 -327.08352 0 1026000 -327.08352 -327.08352 -1.6788475e-09 2.8077019e-09 -2.1739975e-09 -5.6702468e-09 -327.08352 0 1026051 -327.08352 -327.08352 1.4087017e-08 1.5988711e-08 5.014564e-09 2.1257775e-08 -327.08352 0 Loop time of 1.42607 on 1 procs for 986 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 = -327.080151818 -327.083519351 -327.083519351 Force two-norm initial, final = 0.937924 3.75883e-11 Force max component initial, final = 0.886886 2.64986e-11 Final line search alpha, max atom move = 1 2.64986e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1888 | 1.1888 | 1.1888 | 0.0 | 83.36 Neigh | 0.059826 | 0.059826 | 0.059826 | 0.0 | 4.20 Comm | 0.04737 | 0.04737 | 0.04737 | 0.0 | 3.32 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.02 Modify | 0.0019035 | 0.0019035 | 0.0019035 | 0.0 | 0.13 Other | | 0.1279 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026051 -327.14619 -327.14619 -122.22989 -144.30942 195.61352 -417.99377 -327.14619 0 1026100 -327.14742 -327.14742 -2.0951087 -2.0607815 -5.6860001 1.4614555 -327.14742 0 1026200 -327.14746 -327.14746 -1.0218271 -1.6091901 -1.1797257 -0.27656559 -327.14746 0 1026300 -327.14746 -327.14746 0.95341572 0.73036153 0.41910319 1.7107824 -327.14746 0 1026400 -327.14746 -327.14746 -0.081860513 -0.17409888 -0.1860148 0.11453214 -327.14746 0 1026500 -327.14746 -327.14746 -0.0041864793 0.0027493554 -0.03328673 0.017977936 -327.14746 0 1026507 -327.14746 -327.14746 0.0024845826 0.015842119 -0.0024624491 -0.0059259218 -327.14746 0 Loop time of 0.682595 on 1 procs for 456 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.146194315 -327.147462297 -327.147462297 Force two-norm initial, final = 0.621738 2.53097e-05 Force max component initial, final = 0.520872 1.974e-05 Final line search alpha, max atom move = 1 1.974e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55131 | 0.55131 | 0.55131 | 0.0 | 80.77 Neigh | 0.047059 | 0.047059 | 0.047059 | 0.0 | 6.89 Comm | 0.023614 | 0.023614 | 0.023614 | 0.0 | 3.46 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.13 Other | | 0.05959 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026507 -327.1703 -327.1703 -39.707858 -214.20239 238.86375 -143.78493 -327.1703 0 1026600 -327.17052 -327.17052 0.32732917 0.14306845 0.11102639 0.72789268 -327.17052 0 1026700 -327.17052 -327.17052 -0.18210719 -0.3298148 0.95140213 -1.1679089 -327.17052 0 1026800 -327.17052 -327.17052 -0.046968693 0.30475914 0.24320138 -0.6888666 -327.17052 0 1026900 -327.17052 -327.17052 0.11830969 0.16136778 -0.15457136 0.34813265 -327.17052 0 1027000 -327.17052 -327.17052 0.19975717 0.13828565 0.57994264 -0.11895678 -327.17052 0 1027100 -327.17052 -327.17052 0.1296277 0.049935634 0.049634877 0.28931259 -327.17052 0 1027200 -327.17052 -327.17052 0.036552439 -0.013592457 0.15459919 -0.031349413 -327.17052 0 1027300 -327.17052 -327.17052 0.0013358724 -0.0058125698 0.0040783388 0.0057418481 -327.17052 0 1027400 -327.17052 -327.17052 -0.00089650201 -0.0011743758 -0.00099814318 -0.000516987 -327.17052 0 1027500 -327.17052 -327.17052 8.6496403e-07 1.9946447e-05 2.4935819e-05 -4.2287374e-05 -327.17052 0 1027556 -327.17052 -327.17052 -2.8551653e-05 -4.6951703e-05 -6.3508147e-05 2.480489e-05 -327.17052 0 Loop time of 1.47244 on 1 procs for 1049 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.170298505 -327.170523487 -327.170523487 Force two-norm initial, final = 0.441949 1.03691e-07 Force max component initial, final = 0.297615 7.91116e-08 Final line search alpha, max atom move = 1 7.91116e-08 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2642 | 1.2642 | 1.2642 | 0.0 | 85.86 Neigh | 0.023633 | 0.023633 | 0.023633 | 0.0 | 1.61 Comm | 0.046682 | 0.046682 | 0.046682 | 0.0 | 3.17 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.02 Modify | 0.0019994 | 0.0019994 | 0.0019994 | 0.0 | 0.14 Other | | 0.1356 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 34 Dangerous builds = 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 : 1027556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027556 -327.1551 -327.1551 56.436728 -226.23568 269.19792 126.34794 -327.1551 0 1027600 -327.1553 -327.1553 -1.7125964 -0.023043426 -1.0496442 -4.0651017 -327.1553 0 1027700 -327.15531 -327.15531 1.4616324 -0.16978794 2.5396383 2.0150469 -327.15531 0 1027800 -327.15531 -327.15531 -0.74992651 -1.3033469 0.10902149 -1.0554541 -327.15531 0 1027900 -327.15531 -327.15531 -0.26175997 0.078479865 0.12429779 -0.98805757 -327.15531 0 1028000 -327.15531 -327.15531 -0.079786802 -0.054934468 -0.065232829 -0.11919311 -327.15531 0 1028083 -327.15531 -327.15531 0.0039156761 0.0087268677 -0.003718799 0.0067389595 -327.15531 0 Loop time of 0.752467 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.155104782 -327.155308119 -327.155308119 Force two-norm initial, final = 0.468565 1.92318e-05 Force max component initial, final = 0.335396 1.08756e-05 Final line search alpha, max atom move = 1 1.08756e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63543 | 0.63543 | 0.63543 | 0.0 | 84.45 Neigh | 0.023549 | 0.023549 | 0.023549 | 0.0 | 3.13 Comm | 0.024444 | 0.024444 | 0.024444 | 0.0 | 3.25 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.14 Other | | 0.06789 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028083 -327.10726 -327.10726 76.112875 -388.91864 284.6967 332.56056 -327.10726 0 1028100 -327.10804 -327.10804 -60.72571 -31.878283 -42.490968 -107.80788 -327.10804 0 1028200 -327.10814 -327.10814 -0.66051737 -0.99388219 -1.9296187 0.94194876 -327.10814 0 1028300 -327.10814 -327.10814 -0.0846194 -0.24111047 -0.13001926 0.11727154 -327.10814 0 1028400 -327.10814 -327.10814 -0.066947961 0.13391668 -0.26746044 -0.067300121 -327.10814 0 1028500 -327.10814 -327.10814 2.9901255e-05 6.5661305e-05 -7.2231089e-05 9.6273549e-05 -327.10814 0 1028535 -327.10814 -327.10814 -5.1564935e-05 -5.0216635e-05 -9.3707256e-05 -1.0770914e-05 -327.10814 0 Loop time of 0.658925 on 1 procs for 452 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 = -327.107259125 -327.108139518 -327.108139518 Force two-norm initial, final = 0.739984 3.11941e-07 Force max component initial, final = 0.484585 1.16741e-07 Final line search alpha, max atom move = 1 1.16741e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54425 | 0.54425 | 0.54425 | 0.0 | 82.60 Neigh | 0.033487 | 0.033487 | 0.033487 | 0.0 | 5.08 Comm | 0.021961 | 0.021961 | 0.021961 | 0.0 | 3.33 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.13 Other | | 0.05823 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028535 -327.03607 -327.03607 116.74004 -426.05154 285.62482 490.64684 -327.03607 0 1028600 -327.03775 -327.03775 -2.5432407 -36.093073 12.059588 16.403763 -327.03775 0 1028700 -327.03778 -327.03778 -0.28913985 0.12353596 -0.50524334 -0.48571218 -327.03778 0 1028800 -327.03779 -327.03779 -0.030224125 0.20845758 -0.060555141 -0.23857481 -327.03779 0 1028900 -327.03779 -327.03779 0.56416911 1.9808643 -0.14155547 -0.14680149 -327.03779 0 1029000 -327.03779 -327.03779 0.0026192342 0.003297472 -0.0028827107 0.0074429414 -327.03779 0 1029100 -327.03779 -327.03779 0.00069741477 0.00077230615 0.0006721365 0.00064780166 -327.03779 0 1029145 -327.03779 -327.03779 -0.0001306385 -0.00021359754 -6.9476446e-05 -0.0001088415 -327.03779 0 Loop time of 0.897403 on 1 procs for 610 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 = -327.036066877 -327.037785317 -327.037785317 Force two-norm initial, final = 0.902411 3.82009e-07 Force max component initial, final = 0.611386 2.66277e-07 Final line search alpha, max atom move = 1 2.66277e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73954 | 0.73954 | 0.73954 | 0.0 | 82.41 Neigh | 0.047681 | 0.047681 | 0.047681 | 0.0 | 5.31 Comm | 0.029917 | 0.029917 | 0.029917 | 0.0 | 3.33 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 0.13 Other | | 0.0789 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 66 Dangerous builds = 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 : 1029145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029145 -326.95234 -326.95234 140.47012 -430.51263 272.27435 579.64864 -326.95234 0 1029200 -326.95453 -326.95453 -29.282342 -28.737248 -10.730634 -48.379144 -326.95453 0 1029300 -326.95462 -326.95462 0.6247276 0.81695162 2.0881894 -1.0309583 -326.95462 0 1029400 -326.95462 -326.95462 -0.54487038 -0.73282046 -1.3759207 0.47412998 -326.95462 0 1029500 -326.95462 -326.95462 1.2270669 1.9376456 1.0854237 0.65813134 -326.95462 0 1029600 -326.95462 -326.95462 -0.0060825101 0.013886749 0.0015137064 -0.033647985 -326.95462 0 1029690 -326.95462 -326.95462 0.00105109 0.0026526316 0.003839701 -0.0033390626 -326.95462 0 Loop time of 0.814194 on 1 procs for 545 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.95233873 -326.954619912 -326.954619912 Force two-norm initial, final = 0.984233 8.65972e-06 Force max component initial, final = 0.722378 4.78497e-06 Final line search alpha, max atom move = 1 4.78497e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65629 | 0.65629 | 0.65629 | 0.0 | 80.61 Neigh | 0.058004 | 0.058004 | 0.058004 | 0.0 | 7.12 Comm | 0.028128 | 0.028128 | 0.028128 | 0.0 | 3.45 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.13 Other | | 0.07058 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 83 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029690 -326.8664 -326.8664 197.50024 -361.1254 333.16283 620.46329 -326.8664 0 1029700 -326.86839 -326.86839 -51.926112 -89.64796 -87.54191 21.411533 -326.86839 0 1029800 -326.86894 -326.86894 -2.3255401 2.5636016 1.2351802 -10.775402 -326.86894 0 1029900 -326.86894 -326.86894 -0.15788617 -1.4488311 0.61065539 0.3645172 -326.86894 0 1030000 -326.86894 -326.86894 0.22779459 0.18669765 0.32123666 0.17544946 -326.86894 0 1030100 -326.86894 -326.86894 -0.0026896746 -0.0018221927 0.0075523207 -0.013799152 -326.86894 0 1030144 -326.86894 -326.86894 -1.7222996e-06 2.0027853e-06 1.5065038e-05 -2.2234722e-05 -326.86894 0 Loop time of 0.681157 on 1 procs for 454 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.866395302 -326.868944272 -326.868944272 Force two-norm initial, final = 1.01125 5.1764e-08 Force max component initial, final = 0.773359 2.77128e-08 Final line search alpha, max atom move = 1 2.77128e-08 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54582 | 0.54582 | 0.54582 | 0.0 | 80.13 Neigh | 0.051799 | 0.051799 | 0.051799 | 0.0 | 7.60 Comm | 0.023765 | 0.023765 | 0.023765 | 0.0 | 3.49 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.13 Other | | 0.05877 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030144 -326.78742 -326.78742 170.35207 -329.41261 228.04339 612.42542 -326.78742 0 1030200 -326.7896 -326.7896 -4.1902505 -1.7367071 -5.3956609 -5.4383836 -326.7896 0 1030300 -326.78966 -326.78966 -0.34401406 0.45985596 -0.74376426 -0.74813388 -326.78966 0 1030400 -326.78966 -326.78966 1.0245219 1.5803402 -0.067765704 1.5609911 -326.78966 0 1030500 -326.78966 -326.78966 0.11705725 0.37299884 2.2686248 -2.2904519 -326.78966 0 1030600 -326.78966 -326.78966 -0.014858356 -0.019353881 -0.015116569 -0.010104618 -326.78966 0 1030700 -326.78966 -326.78966 -0.00020014576 -0.0013393198 0.00066007513 7.8807373e-05 -326.78966 0 1030800 -326.78966 -326.78966 -2.3160263e-05 9.1491898e-06 3.906604e-05 -0.00011769602 -326.78966 0 1030900 -326.78966 -326.78966 1.6568755e-07 1.7278524e-07 2.1282238e-07 1.1145502e-07 -326.78966 0 1030995 -326.78966 -326.78966 1.0346072e-08 7.6062928e-09 4.5345836e-08 -2.1913913e-08 -326.78966 0 Loop time of 1.21927 on 1 procs for 851 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.787419375 -326.789657218 -326.789657218 Force two-norm initial, final = 0.935213 6.38322e-11 Force max component initial, final = 0.763514 5.65359e-11 Final line search alpha, max atom move = 1 5.65359e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0214 | 1.0214 | 1.0214 | 0.0 | 83.77 Neigh | 0.046087 | 0.046087 | 0.046087 | 0.0 | 3.78 Comm | 0.040083 | 0.040083 | 0.040083 | 0.0 | 3.29 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.02 Modify | 0.0016136 | 0.0016136 | 0.0016136 | 0.0 | 0.13 Other | | 0.1098 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030995 -326.72034 -326.72034 151.02224 -264.49288 187.60456 529.95506 -326.72034 0 1031000 -326.7214 -326.7214 -113.51749 -131.91285 -162.86161 -45.778017 -326.7214 0 1031100 -326.72199 -326.72199 0.15727072 3.0570815 -2.4091685 -0.17610083 -326.72199 0 1031200 -326.722 -326.722 0.038689048 0.11974099 -0.78996671 0.78629286 -326.722 0 1031300 -326.722 -326.722 0.058179667 0.1700236 0.18138883 -0.17687343 -326.722 0 1031400 -326.722 -326.722 0.0020385217 -0.023888693 0.12118843 -0.091184173 -326.722 0 1031449 -326.722 -326.722 0.0011999609 -0.0017007289 -7.0661979e-07 0.0053013181 -326.722 0 Loop time of 0.662118 on 1 procs for 454 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 = -326.720337621 -326.721996624 -326.721996624 Force two-norm initial, final = 0.794448 7.05898e-06 Force max component initial, final = 0.660821 6.61003e-06 Final line search alpha, max atom move = 1 6.61003e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54408 | 0.54408 | 0.54408 | 0.0 | 82.17 Neigh | 0.036217 | 0.036217 | 0.036217 | 0.0 | 5.47 Comm | 0.022264 | 0.022264 | 0.022264 | 0.0 | 3.36 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.13 Other | | 0.05858 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 52 Dangerous builds = 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 : 1031449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031449 -326.66918 -326.66918 107.02853 -241.49045 152.27574 410.30029 -326.66918 0 1031500 -326.6701 -326.6701 -2.5240821 -8.9272205 -7.2014944 8.5564686 -326.6701 0 1031600 -326.67014 -326.67014 1.0493294 2.2614191 -0.28299235 1.1695615 -326.67014 0 1031700 -326.67014 -326.67014 0.011140204 0.013988396 0.027054359 -0.0076221416 -326.67014 0 1031800 -326.67014 -326.67014 -0.0039606893 -0.0062209619 0.0096514939 -0.0153126 -326.67014 0 1031900 -326.67014 -326.67014 1.100093e-05 -6.8240391e-05 -9.9683304e-05 0.00020092648 -326.67014 0 1031904 -326.67014 -326.67014 3.2702989e-06 2.0454451e-05 -1.1072383e-05 4.2882819e-07 -326.67014 0 Loop time of 0.676987 on 1 procs for 455 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.669181743 -326.670144823 -326.670144823 Force two-norm initial, final = 0.637344 1.13467e-07 Force max component initial, final = 0.511705 2.55165e-08 Final line search alpha, max atom move = 1 2.55165e-08 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54639 | 0.54639 | 0.54639 | 0.0 | 80.71 Neigh | 0.047212 | 0.047212 | 0.047212 | 0.0 | 6.97 Comm | 0.023333 | 0.023333 | 0.023333 | 0.0 | 3.45 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.13 Other | | 0.05905 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031904 -326.63691 -326.63691 74.008946 -160.07581 104.99437 277.10828 -326.63691 0 1032000 -326.63735 -326.63735 0.72581461 1.778805 0.78366809 -0.38502925 -326.63735 0 1032100 -326.63735 -326.63735 -1.0100999 -1.1334436 -1.6910643 -0.20579184 -326.63735 0 1032200 -326.63735 -326.63735 -0.39139757 -0.43731702 -0.12579409 -0.6110816 -326.63735 0 1032300 -326.63735 -326.63735 -0.26790128 0.0042598363 0.32267619 -1.1306399 -326.63735 0 1032400 -326.63735 -326.63735 -0.010441167 -0.017224045 0.021721426 -0.035820883 -326.63735 0 1032500 -326.63735 -326.63735 -0.00033074433 -0.0012555742 -0.00013432857 0.00039766976 -326.63735 0 1032552 -326.63735 -326.63735 -0.00091734745 -0.0031129898 0.00070816155 -0.00034721413 -326.63735 0 Loop time of 0.907161 on 1 procs for 648 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.63691143 -326.637348983 -326.637348983 Force two-norm initial, final = 0.428845 4.04109e-06 Force max component initial, final = 0.345637 3.88353e-06 Final line search alpha, max atom move = 1 3.88353e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77605 | 0.77605 | 0.77605 | 0.0 | 85.55 Neigh | 0.015388 | 0.015388 | 0.015388 | 0.0 | 1.70 Comm | 0.030614 | 0.030614 | 0.030614 | 0.0 | 3.37 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 0.14 Other | | 0.08367 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 22 Dangerous builds = 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 : 1032552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032552 -326.62412 -326.62412 23.5163 -48.991192 28.007177 91.532914 -326.62412 0 1032600 -326.62418 -326.62418 -1.4662599 0.14457428 2.1985281 -6.7418821 -326.62418 0 1032700 -326.62418 -326.62418 0.18097904 -0.049032354 0.63207398 -0.040104503 -326.62418 0 1032800 -326.62418 -326.62418 0.36561279 0.6411874 0.25402039 0.20163058 -326.62418 0 1032900 -326.62418 -326.62418 0.04848027 -0.12271326 0.086543846 0.18161023 -326.62418 0 1033000 -326.62418 -326.62418 0.002148584 0.0027713721 0.003635719 3.8660834e-05 -326.62418 0 1033096 -326.62418 -326.62418 1.8425559e-05 0.00015406593 4.950351e-06 -0.00010373961 -326.62418 0 Loop time of 0.753597 on 1 procs for 544 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 = -326.624118314 -326.624179968 -326.624179968 Force two-norm initial, final = 0.138503 2.32983e-07 Force max component initial, final = 0.114179 1.92193e-07 Final line search alpha, max atom move = 1 1.92193e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65008 | 0.65008 | 0.65008 | 0.0 | 86.26 Neigh | 0.0083916 | 0.0083916 | 0.0083916 | 0.0 | 1.11 Comm | 0.023756 | 0.023756 | 0.023756 | 0.0 | 3.15 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.14 Other | | 0.0702 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 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 : 1033096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033096 -326.63082 -326.63082 -9.7998593 38.66401 -15.357458 -52.70613 -326.63082 0 1033100 -326.63083 -326.63083 40.652438 51.216593 18.483393 52.257327 -326.63083 0 1033200 -326.63085 -326.63085 -0.56010707 -0.32297605 -0.75197663 -0.60536854 -326.63085 0 1033300 -326.63085 -326.63085 -0.46063863 -0.21733294 -0.19160193 -0.97298102 -326.63085 0 1033400 -326.63085 -326.63085 -0.47143064 -0.64844838 -0.56319105 -0.2026525 -326.63085 0 1033500 -326.63085 -326.63085 -0.44842314 -0.82808092 -0.38131881 -0.13586969 -326.63085 0 1033600 -326.63085 -326.63085 -0.047536665 -0.098175742 0.0023406234 -0.046774877 -326.63085 0 1033700 -326.63085 -326.63085 -0.029594631 0.036418927 -0.1045928 -0.020610022 -326.63085 0 1033760 -326.63085 -326.63085 -0.030087793 -0.021210214 -0.05229397 -0.016759195 -326.63085 0 Loop time of 0.919015 on 1 procs for 664 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.630816064 -326.630846137 -326.630846137 Force two-norm initial, final = 0.0873097 7.49564e-05 Force max component initial, final = 0.0657477 6.52334e-05 Final line search alpha, max atom move = 1 6.52334e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79471 | 0.79471 | 0.79471 | 0.0 | 86.47 Neigh | 0.0083692 | 0.0083692 | 0.0083692 | 0.0 | 0.91 Comm | 0.028932 | 0.028932 | 0.028932 | 0.0 | 3.15 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.0012648 | 0.0012648 | 0.0012648 | 0.0 | 0.14 Other | | 0.08555 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 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 : 1033760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033760 -326.65785 -326.65785 -27.742193 170.08154 -63.062651 -190.24547 -326.65785 0 1033800 -326.65809 -326.65809 2.1058181 -7.106418 7.7466532 5.6772191 -326.65809 0 1033900 -326.6581 -326.6581 -1.0538208 -1.553518 -1.3765154 -0.23142907 -326.6581 0 1034000 -326.6581 -326.6581 -0.12980772 -0.0002754599 -0.15526224 -0.23388544 -326.6581 0 1034100 -326.6581 -326.6581 0.14854157 0.11056772 0.2188092 0.11624777 -326.6581 0 1034200 -326.6581 -326.6581 -9.9735051e-05 0.042494985 0.024459148 -0.067253338 -326.6581 0 1034300 -326.6581 -326.6581 -0.0010116459 -0.0012070417 -0.00082985481 -0.00099804127 -326.6581 0 1034400 -326.6581 -326.6581 -8.0507898e-08 -1.5781948e-06 1.1344316e-06 2.0223957e-07 -326.6581 0 1034500 -326.6581 -326.6581 5.3111786e-09 -2.7424389e-07 3.4051043e-07 -5.0333004e-08 -326.6581 0 1034580 -326.6581 -326.6581 -7.3738631e-09 -1.0004853e-08 -2.7047931e-09 -9.4119434e-09 -326.6581 0 Loop time of 1.15579 on 1 procs for 820 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.657851404 -326.658103314 -326.658103314 Force two-norm initial, final = 0.335065 2.24267e-11 Force max component initial, final = 0.237317 1.24786e-11 Final line search alpha, max atom move = 1 1.24786e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98158 | 0.98158 | 0.98158 | 0.0 | 84.93 Neigh | 0.029059 | 0.029059 | 0.029059 | 0.0 | 2.51 Comm | 0.037339 | 0.037339 | 0.037339 | 0.0 | 3.23 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.02 Modify | 0.0015719 | 0.0015719 | 0.0015719 | 0.0 | 0.14 Other | | 0.106 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 42 Dangerous builds = 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 : 1034580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034580 -326.70525 -326.70525 -62.841251 246.08949 -109.56293 -325.05031 -326.70525 0 1034600 -326.70589 -326.70589 -12.981188 -24.831649 70.233795 -84.34571 -326.70589 0 1034700 -326.70597 -326.70597 -2.0714433 -3.005786 0.51745176 -3.7259955 -326.70597 0 1034800 -326.70597 -326.70597 -0.57689795 -1.1642773 -0.18554487 -0.38087169 -326.70597 0 1034900 -326.70597 -326.70597 0.52483441 1.2202369 0.012031301 0.34223505 -326.70597 0 1035000 -326.70597 -326.70597 0.020202421 0.24193583 -0.060801166 -0.12052741 -326.70597 0 1035100 -326.70597 -326.70597 0.0013356852 0.0025613717 0.0045697307 -0.0031240468 -326.70597 0 1035104 -326.70597 -326.70597 0.0021258307 0.0029996755 -0.0071914039 0.010569221 -326.70597 0 Loop time of 0.75421 on 1 procs for 524 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.705253915 -326.705968142 -326.705968142 Force two-norm initial, final = 0.53909 2.07685e-05 Force max component initial, final = 0.40546 1.31847e-05 Final line search alpha, max atom move = 1 1.31847e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62568 | 0.62568 | 0.62568 | 0.0 | 82.96 Neigh | 0.033377 | 0.033377 | 0.033377 | 0.0 | 4.43 Comm | 0.025526 | 0.025526 | 0.025526 | 0.0 | 3.38 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.14 Other | | 0.06843 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035104 -326.76916 -326.76916 -106.8053 269.99113 -147.91955 -442.48749 -326.76916 0 1035200 -326.77046 -326.77046 -0.6171168 0.51038133 0.35344023 -2.715172 -326.77046 0 1035300 -326.77047 -326.77047 -0.65250993 -0.32934724 -0.22565782 -1.4025247 -326.77047 0 1035400 -326.77047 -326.77047 0.55867121 0.97302832 0.082961276 0.62002403 -326.77047 0 1035500 -326.77047 -326.77047 -0.025561617 -0.026559886 -0.03872327 -0.011401695 -326.77047 0 1035600 -326.77047 -326.77047 6.4549914e-05 -0.00027205024 0.0012171429 -0.0007514429 -326.77047 0 1035700 -326.77047 -326.77047 3.5691676e-06 2.5884159e-07 1.7539612e-05 -7.0909513e-06 -326.77047 0 1035800 -326.77047 -326.77047 -1.3527196e-06 -3.5790415e-07 -1.0975313e-06 -2.6027232e-06 -326.77047 0 1035877 -326.77047 -326.77047 1.3728039e-08 -1.6692136e-08 1.6770598e-08 4.1105655e-08 -326.77047 0 Loop time of 1.10251 on 1 procs for 773 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.769159926 -326.770468887 -326.770468887 Force two-norm initial, final = 0.690253 1.01937e-10 Force max component initial, final = 0.551906 5.1274e-11 Final line search alpha, max atom move = 1 5.1274e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91948 | 0.91948 | 0.91948 | 0.0 | 83.40 Neigh | 0.044548 | 0.044548 | 0.044548 | 0.0 | 4.04 Comm | 0.036809 | 0.036809 | 0.036809 | 0.0 | 3.34 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0015018 | 0.0015018 | 0.0015018 | 0.0 | 0.14 Other | | 0.09999 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035877 -326.84433 -326.84433 -123.46944 332.57562 -183.58263 -519.40132 -326.84433 0 1035900 -326.84602 -326.84602 -90.200222 -176.46122 -77.202695 -16.936748 -326.84602 0 1036000 -326.84617 -326.84617 0.17547369 0.79642706 -0.50946035 0.23945436 -326.84617 0 1036100 -326.84617 -326.84617 0.11841211 0.13535681 -0.11730469 0.3371842 -326.84617 0 1036200 -326.84617 -326.84617 -0.22360336 -0.095740676 -0.32506591 -0.2500035 -326.84617 0 1036300 -326.84617 -326.84617 -0.091360846 -0.14849711 -0.066005073 -0.059580351 -326.84617 0 1036344 -326.84617 -326.84617 -0.010166643 -0.017824882 0.0053110853 -0.017986133 -326.84617 0 Loop time of 0.687675 on 1 procs for 467 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.844325426 -326.846173357 -326.846173357 Force two-norm initial, final = 0.82353 3.23907e-05 Force max component initial, final = 0.647756 2.2433e-05 Final line search alpha, max atom move = 1 2.2433e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5584 | 0.5584 | 0.5584 | 0.0 | 81.20 Neigh | 0.043116 | 0.043116 | 0.043116 | 0.0 | 6.27 Comm | 0.0239 | 0.0239 | 0.0239 | 0.0 | 3.48 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.13 Other | | 0.06119 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036344 -326.92576 -326.92576 -182.60702 334.59871 -305.77413 -576.64565 -326.92576 0 1036400 -326.92808 -326.92808 -18.902671 -24.65949 2.9974779 -35.046001 -326.92808 0 1036500 -326.92816 -326.92816 0.57080253 0.3511553 0.88090699 0.4803453 -326.92816 0 1036600 -326.92816 -326.92816 -0.29058186 0.54188364 -0.45594421 -0.95768502 -326.92816 0 1036700 -326.92816 -326.92816 -0.0089508035 -0.054713035 -0.045750207 0.073610831 -326.92816 0 1036768 -326.92816 -326.92816 -0.00033494032 -0.0011529287 0.00048228086 -0.00033417307 -326.92816 0 Loop time of 0.643104 on 1 procs for 424 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 = -326.925763797 -326.928156166 -326.928156166 Force two-norm initial, final = 0.937726 2.48399e-06 Force max component initial, final = 0.719042 1.43695e-06 Final line search alpha, max atom move = 1 1.43695e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50784 | 0.50784 | 0.50784 | 0.0 | 78.97 Neigh | 0.055667 | 0.055667 | 0.055667 | 0.0 | 8.66 Comm | 0.02308 | 0.02308 | 0.02308 | 0.0 | 3.59 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.13 Other | | 0.05556 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036768 -327.00723 -327.00723 -129.76505 407.36514 -248.414 -548.24629 -327.00723 0 1036800 -327.00922 -327.00922 13.880228 -0.36725011 40.590234 1.4176991 -327.00922 0 1036900 -327.00941 -327.00941 -1.1589202 -1.5093073 -1.2528841 -0.71456928 -327.00941 0 1037000 -327.00942 -327.00942 1.1249927 2.0609959 0.5564732 0.75750892 -327.00942 0 1037100 -327.00942 -327.00942 0.34698711 0.59348217 0.31433225 0.1331469 -327.00942 0 1037200 -327.00942 -327.00942 -0.0016511588 -0.012172385 0.028078101 -0.020859192 -327.00942 0 1037298 -327.00942 -327.00942 -5.300732e-06 -1.6448602e-05 0.00011366508 -0.00011311867 -327.00942 0 Loop time of 0.814187 on 1 procs for 530 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 = -327.007230436 -327.009415491 -327.009415491 Force two-norm initial, final = 0.927633 5.33033e-07 Force max component initial, final = 0.683479 1.41707e-07 Final line search alpha, max atom move = 1 1.41707e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63393 | 0.63393 | 0.63393 | 0.0 | 77.86 Neigh | 0.080053 | 0.080053 | 0.080053 | 0.0 | 9.83 Comm | 0.029728 | 0.029728 | 0.029728 | 0.0 | 3.65 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.13 Other | | 0.06931 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037298 -327.07875 -327.07875 -146.25839 355.30437 -265.12971 -528.94982 -327.07875 0 1037300 -327.07896 -327.07896 -68.945959 -108.40686 -77.219926 -21.211088 -327.07896 0 1037400 -327.08063 -327.08063 15.989025 27.830942 5.13559 15.000544 -327.08063 0 1037500 -327.08065 -327.08065 4.3301821 2.9162867 2.2158288 7.8584308 -327.08065 0 1037600 -327.08065 -327.08065 -0.76273615 -1.0202475 1.1656755 -2.4336364 -327.08065 0 1037700 -327.08065 -327.08065 -0.019395166 -0.71722562 0.324086 0.33495413 -327.08065 0 1037800 -327.08065 -327.08065 -0.013650145 0.0085768631 -0.019763134 -0.029764163 -327.08065 0 1037900 -327.08065 -327.08065 -0.012697122 0.010702992 -0.0094873016 -0.039307055 -327.08065 0 1038000 -327.08065 -327.08065 0.0064846558 0.010622373 0.0068157252 0.0020158694 -327.08065 0 1038080 -327.08065 -327.08065 3.6687976e-07 -1.7939778e-06 3.6515924e-06 -7.5697535e-07 -327.08065 0 Loop time of 1.1409 on 1 procs for 782 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.078746858 -327.080648662 -327.080648662 Force two-norm initial, final = 0.87892 3.79941e-08 Force max component initial, final = 0.659326 1.04799e-08 Final line search alpha, max atom move = 1 1.04799e-08 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93287 | 0.93287 | 0.93287 | 0.0 | 81.77 Neigh | 0.066304 | 0.066304 | 0.066304 | 0.0 | 5.81 Comm | 0.039031 | 0.039031 | 0.039031 | 0.0 | 3.42 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.0014999 | 0.0014999 | 0.0014999 | 0.0 | 0.13 Other | | 0.101 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038080 -327.13207 -327.13207 -82.834941 377.56213 -270.3971 -355.66986 -327.13207 0 1038100 -327.13298 -327.13298 -41.034651 -66.745303 -55.926221 -0.43243001 -327.13298 0 1038200 -327.13312 -327.13312 3.5035978 8.8087538 -0.2078673 1.9099068 -327.13312 0 1038300 -327.13313 -327.13313 1.5835847 3.725972 0.53076673 0.49401535 -327.13313 0 1038400 -327.13313 -327.13313 0.24543298 0.20838326 -0.62227152 1.1501872 -327.13313 0 1038500 -327.13313 -327.13313 0.21162899 0.39468402 0.29363919 -0.053436234 -327.13313 0 1038600 -327.13313 -327.13313 0.015470265 0.025957851 0.0066209789 0.013831966 -327.13313 0 1038700 -327.13313 -327.13313 0.0012713949 0.0070395652 -0.0038906867 0.00066530622 -327.13313 0 1038707 -327.13313 -327.13313 -0.00039076233 -0.0019649793 0.0011660285 -0.00037333622 -327.13313 0 Loop time of 0.925296 on 1 procs for 627 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 = -327.132067296 -327.133129476 -327.133129476 Force two-norm initial, final = 0.740808 3.55077e-06 Force max component initial, final = 0.47055 2.44797e-06 Final line search alpha, max atom move = 1 2.44797e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75132 | 0.75132 | 0.75132 | 0.0 | 81.20 Neigh | 0.05916 | 0.05916 | 0.05916 | 0.0 | 6.39 Comm | 0.031926 | 0.031926 | 0.031926 | 0.0 | 3.45 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.13 Other | | 0.08143 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038707 -327.15657 -327.15657 -20.415061 323.26288 -262.20302 -122.30505 -327.15657 0 1038800 -327.15681 -327.15681 -1.4139449 -0.36996952 -3.2575795 -0.61428576 -327.15681 0 1038900 -327.15681 -327.15681 0.30717315 -0.18771944 1.2522161 -0.14297718 -327.15681 0 1039000 -327.15681 -327.15681 0.10551266 0.14979673 0.034070069 0.1326712 -327.15681 0 1039098 -327.15681 -327.15681 0.0018410002 0.0057568716 -0.012056707 0.011822836 -327.15681 0 Loop time of 0.555239 on 1 procs for 391 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.156570461 -327.156808769 -327.156808769 Force two-norm initial, final = 0.543825 2.74067e-05 Force max component initial, final = 0.402841 1.50275e-05 Final line search alpha, max atom move = 1 1.50275e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46516 | 0.46516 | 0.46516 | 0.0 | 83.78 Neigh | 0.020568 | 0.020568 | 0.020568 | 0.0 | 3.70 Comm | 0.018383 | 0.018383 | 0.018383 | 0.0 | 3.31 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.13 Other | | 0.0503 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 1039098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039098 -327.14388 -327.14388 4.5254579 176.69813 -240.76257 77.640819 -327.14388 0 1039100 -327.14393 -327.14393 13.442854 -3.6080255 9.9931188 33.943469 -327.14393 0 1039200 -327.14401 -327.14401 -1.7311506 2.1720805 -2.8544135 -4.5111187 -327.14401 0 1039300 -327.14401 -327.14401 2.1667699 2.6183568 3.0203133 0.86163952 -327.14401 0 1039400 -327.14401 -327.14401 -0.52352371 -1.4602704 0.69084177 -0.80114249 -327.14401 0 1039500 -327.14401 -327.14401 0.0092865494 -0.033378169 0.22488576 -0.16364794 -327.14401 0 1039581 -327.14401 -327.14401 0.010552634 0.022756963 0.040056013 -0.031155074 -327.14401 0 Loop time of 0.676764 on 1 procs for 483 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 = -327.143882222 -327.144011484 -327.144011484 Force two-norm initial, final = 0.38682 6.95191e-05 Force max component initial, final = 0.300025 4.99242e-05 Final line search alpha, max atom move = 1 4.99242e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57493 | 0.57493 | 0.57493 | 0.0 | 84.95 Neigh | 0.016464 | 0.016464 | 0.016464 | 0.0 | 2.43 Comm | 0.022111 | 0.022111 | 0.022111 | 0.0 | 3.27 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.14 Other | | 0.06219 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 1039581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039581 -327.08941 -327.08941 89.717163 116.40591 -207.67376 360.41933 -327.08941 0 1039600 -327.09024 -327.09024 -0.25734198 12.350835 -35.152265 22.029405 -327.09024 0 1039700 -327.09035 -327.09035 1.9373435 0.12632727 4.4468577 1.2388455 -327.09035 0 1039800 -327.09036 -327.09036 -0.33215581 -0.099784335 0.72218841 -1.6188715 -327.09036 0 1039900 -327.09036 -327.09036 1.2564974 1.41782 2.1724605 0.17921161 -327.09036 0 1040000 -327.09036 -327.09036 0.57503059 0.58515791 -0.0097217482 1.1496556 -327.09036 0 1040100 -327.09036 -327.09036 -0.00032504555 -0.079317598 0.034291727 0.044050735 -327.09036 0 1040200 -327.09036 -327.09036 0.00051155606 0.034575977 2.3724759e-05 -0.033065034 -327.09036 0 1040300 -327.09036 -327.09036 0.010144588 0.0094953707 0.010590854 0.01034754 -327.09036 0 1040400 -327.09036 -327.09036 6.0334681e-05 0.00012833638 -0.00039682221 0.00044948987 -327.09036 0 1040497 -327.09036 -327.09036 -1.480111e-05 -1.7393516e-05 -1.1878793e-05 -1.5131021e-05 -327.09036 0 Loop time of 1.31409 on 1 procs for 916 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.089410456 -327.090362159 -327.090362159 Force two-norm initial, final = 0.554996 3.24335e-08 Force max component initial, final = 0.449137 2.16756e-08 Final line search alpha, max atom move = 1 2.16756e-08 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0938 | 1.0938 | 1.0938 | 0.0 | 83.23 Neigh | 0.056523 | 0.056523 | 0.056523 | 0.0 | 4.30 Comm | 0.043607 | 0.043607 | 0.043607 | 0.0 | 3.32 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.02 Modify | 0.001756 | 0.001756 | 0.001756 | 0.0 | 0.13 Other | | 0.1182 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040497 -326.99723 -326.99723 203.00801 68.325237 -106.84695 647.54575 -326.99723 0 1040500 -326.99796 -326.99796 195.63257 -364.48492 78.536235 872.84641 -326.99796 0 1040600 -327 -327 -1.4345159 -1.3087969 0.19983089 -3.1945817 -327 0 1040700 -327.00001 -327.00001 -1.2691463 -1.4682777 0.7887397 -3.127901 -327.00001 0 1040800 -327.00002 -327.00002 0.022665679 1.1211277e-05 -0.028383175 0.096369 -327.00002 0 1040862 -327.00002 -327.00002 0.069451371 0.070223304 0.070536382 0.067594428 -327.00002 0 Loop time of 0.56202 on 1 procs for 365 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.997225186 -327.000016583 -327.000016583 Force two-norm initial, final = 0.855702 0.000150294 Force max component initial, final = 0.807028 8.7932e-05 Final line search alpha, max atom move = 1 8.7932e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43562 | 0.43562 | 0.43562 | 0.0 | 77.51 Neigh | 0.057618 | 0.057618 | 0.057618 | 0.0 | 10.25 Comm | 0.020596 | 0.020596 | 0.020596 | 0.0 | 3.66 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.13 Other | | 0.04735 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040862 -326.87518 -326.87518 187.45857 -110.1753 -142.38274 814.93375 -326.87518 0 1040900 -326.87941 -326.87941 -39.677405 44.633541 -114.53034 -49.135418 -326.87941 0 1041000 -326.87969 -326.87969 -1.7204248 -14.669974 6.4999738 3.0087259 -326.87969 0 1041100 -326.87969 -326.87969 0.40129688 1.3253301 0.11527834 -0.23671779 -326.87969 0 1041200 -326.87969 -326.87969 -0.052753148 -0.0031683489 -0.23533516 0.080244065 -326.87969 0 1041300 -326.87969 -326.87969 -0.00098935933 -0.0015676443 -0.00072743753 -0.00067299617 -326.87969 0 1041346 -326.87969 -326.87969 -1.0913526e-05 -4.1647585e-06 -3.8531072e-06 -2.4722711e-05 -326.87969 0 Loop time of 0.733798 on 1 procs for 484 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.875180572 -326.879693163 -326.879693163 Force two-norm initial, final = 1.08495 3.97734e-07 Force max component initial, final = 1.01585 8.16759e-08 Final line search alpha, max atom move = 1 8.16759e-08 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57657 | 0.57657 | 0.57657 | 0.0 | 78.57 Neigh | 0.067116 | 0.067116 | 0.067116 | 0.0 | 9.15 Comm | 0.026369 | 0.026369 | 0.026369 | 0.0 | 3.59 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.12 Other | | 0.06268 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 97 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041346 -326.73468 -326.73468 220.54476 -265.90247 -87.065086 1014.6018 -326.73468 0 1041400 -326.74094 -326.74094 49.435834 106.96791 47.784417 -6.4448231 -326.74094 0 1041500 -326.74115 -326.74115 -8.0020981 -33.351451 2.3971055 6.9480512 -326.74115 0 1041600 -326.74116 -326.74116 -0.091433808 -1.8551185 0.15789574 1.4229214 -326.74116 0 1041700 -326.74116 -326.74116 -0.31696968 -0.23481524 -0.47579393 -0.24029986 -326.74116 0 1041800 -326.74116 -326.74116 0.023648049 -0.21802615 0.17445769 0.1145126 -326.74116 0 1041900 -326.74116 -326.74116 -0.01119863 0.0091764836 -0.096278425 0.053506053 -326.74116 0 1042000 -326.74116 -326.74116 -0.049730365 -0.042835122 -0.043931472 -0.0624245 -326.74116 0 1042095 -326.74116 -326.74116 0.00078332352 0.010769738 0.0049970263 -0.013416794 -326.74116 0 Loop time of 1.12383 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.734677312 -326.741156666 -326.741156666 Force two-norm initial, final = 1.36201 2.46634e-05 Force max component initial, final = 1.26501 1.67247e-05 Final line search alpha, max atom move = 1 1.67247e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89263 | 0.89263 | 0.89263 | 0.0 | 79.43 Neigh | 0.092319 | 0.092319 | 0.092319 | 0.0 | 8.21 Comm | 0.039907 | 0.039907 | 0.039907 | 0.0 | 3.55 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0014384 | 0.0014384 | 0.0014384 | 0.0 | 0.13 Other | | 0.09735 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 132 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042095 -326.58656 -326.58656 288.49585 -261.43704 -33.193893 1160.1185 -326.58656 0 1042100 -326.59174 -326.59174 -11.439713 157.80704 -84.170774 -107.95541 -326.59174 0 1042200 -326.59438 -326.59438 2.4219086 -41.704041 27.204162 21.765605 -326.59438 0 1042300 -326.59442 -326.59442 -1.087477 -4.2210834 2.322165 -1.3635125 -326.59442 0 1042400 -326.59443 -326.59443 0.012576407 0.22217595 0.086118308 -0.27056504 -326.59443 0 1042500 -326.59443 -326.59443 0.00079589973 0.0041746246 -0.0027457333 0.0009588079 -326.59443 0 1042528 -326.59443 -326.59443 0.02152227 0.020687563 0.04895047 -0.0050712232 -326.59443 0 Loop time of 0.675727 on 1 procs for 433 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.586558848 -326.594425322 -326.594425322 Force two-norm initial, final = 1.53685 6.67896e-05 Force max component initial, final = 1.4468 6.1063e-05 Final line search alpha, max atom move = 1 6.1063e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51713 | 0.51713 | 0.51713 | 0.0 | 76.53 Neigh | 0.076226 | 0.076226 | 0.076226 | 0.0 | 11.28 Comm | 0.024897 | 0.024897 | 0.024897 | 0.0 | 3.68 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.12 Other | | 0.0565 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042528 -326.43852 -326.43852 260.16573 -316.17876 -38.580539 1135.2565 -326.43852 0 1042600 -326.44602 -326.44602 -11.682106 -6.0241375 -57.37156 28.34938 -326.44602 0 1042700 -326.44614 -326.44614 0.45339068 -1.6059512 0.40034535 2.5657779 -326.44614 0 1042800 -326.44614 -326.44614 1.5033175 0.22202795 -0.47521871 4.7631432 -326.44614 0 1042900 -326.44614 -326.44614 -0.10538186 0.061778695 -0.1688166 -0.20910768 -326.44614 0 1043000 -326.44614 -326.44614 -0.020500324 -0.0086117934 0.011144159 -0.064033336 -326.44614 0 1043056 -326.44614 -326.44614 -0.0048187839 -0.036222786 0.010670884 0.01109555 -326.44614 0 Loop time of 0.795254 on 1 procs for 528 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.438519854 -326.446143727 -326.446143727 Force two-norm initial, final = 1.52443 5.00712e-05 Force max component initial, final = 1.41625 4.52127e-05 Final line search alpha, max atom move = 1 4.52127e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62989 | 0.62989 | 0.62989 | 0.0 | 79.21 Neigh | 0.06738 | 0.06738 | 0.06738 | 0.0 | 8.47 Comm | 0.028277 | 0.028277 | 0.028277 | 0.0 | 3.56 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.13 Other | | 0.06856 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 97 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043056 -326.49712 -326.49712 -87.117549 -3.9237265 115.82972 -373.25864 -326.49712 0 1043100 -326.49795 -326.49795 -2.9103195 2.6446625 -15.370945 3.9953236 -326.49795 0 1043200 -326.49799 -326.49799 1.8055702 3.0848438 2.1310987 0.20076812 -326.49799 0 1043300 -326.49799 -326.49799 -0.11454311 0.046145226 -0.20680951 -0.18296504 -326.49799 0 1043400 -326.49799 -326.49799 -0.0082655526 -0.27736322 0.18784185 0.064724715 -326.49799 0 1043500 -326.49799 -326.49799 -0.0043309911 0.0050756548 -0.019500666 0.0014320378 -326.49799 0 1043600 -326.49799 -326.49799 -0.00016118648 -0.00014208847 -0.00055306014 0.00021158917 -326.49799 0 1043681 -326.49799 -326.49799 1.6971288e-05 -0.00015265952 0.00010901318 9.4560208e-05 -326.49799 0 Loop time of 0.905238 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 = -326.497120975 -326.497987992 -326.497987992 Force two-norm initial, final = 0.504578 3.11805e-07 Force max component initial, final = 0.465791 1.90485e-07 Final line search alpha, max atom move = 1 1.90485e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74385 | 0.74385 | 0.74385 | 0.0 | 82.17 Neigh | 0.048823 | 0.048823 | 0.048823 | 0.0 | 5.39 Comm | 0.030642 | 0.030642 | 0.030642 | 0.0 | 3.38 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.13 Other | | 0.08059 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043681 -326.35373 -326.35373 242.78996 -331.93535 1.2230539 1059.0822 -326.35373 0 1043700 -326.35958 -326.35958 12.802633 23.542108 6.2685723 8.5972188 -326.35958 0 1043800 -326.36027 -326.36027 -6.9818555 -12.132056 -15.352032 6.5385219 -326.36027 0 1043900 -326.36028 -326.36028 -0.49658871 6.2864104 -2.5049985 -5.271178 -326.36028 0 1044000 -326.36028 -326.36028 0.52210618 0.013272692 -0.017360475 1.5704063 -326.36028 0 1044100 -326.36028 -326.36028 0.54047656 0.55907315 0.49979968 0.56255686 -326.36028 0 1044200 -326.36028 -326.36028 -0.01422448 -0.067096837 0.044962408 -0.02053901 -326.36028 0 1044300 -326.36028 -326.36028 -0.0079637669 0.038166483 -0.03814668 -0.023911104 -326.36028 0 1044394 -326.36028 -326.36028 -0.00021569287 0.00048016875 -0.00080634904 -0.00032089832 -326.36028 0 Loop time of 1.0675 on 1 procs for 713 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 = -326.353727871 -326.360283285 -326.360283285 Force two-norm initial, final = 1.43361 2.62082e-06 Force max component initial, final = 1.32149 1.00635e-06 Final line search alpha, max atom move = 1 1.00635e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85439 | 0.85439 | 0.85439 | 0.0 | 80.04 Neigh | 0.082053 | 0.082053 | 0.082053 | 0.0 | 7.69 Comm | 0.037165 | 0.037165 | 0.037165 | 0.0 | 3.48 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0013542 | 0.0013542 | 0.0013542 | 0.0 | 0.13 Other | | 0.09231 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044394 -326.2275 -326.2275 226.33858 -318.18903 11.732767 985.472 -326.2275 0 1044400 -326.23126 -326.23126 -96.310356 -131.54071 -50.880015 -106.51034 -326.23126 0 1044500 -326.23305 -326.23305 -1.5526002 -3.8457902 -0.6014953 -0.21051518 -326.23305 0 1044600 -326.23307 -326.23307 -1.4440662 -5.8298504 -1.9286682 3.42632 -326.23307 0 1044700 -326.23307 -326.23307 0.17126659 0.29456972 0.029712865 0.18951717 -326.23307 0 1044800 -326.23307 -326.23307 0.0054368741 0.054556821 -0.04700223 0.0087560316 -326.23307 0 1044900 -326.23307 -326.23307 0.0025667233 0.0030904444 0.0032407168 0.0013690088 -326.23307 0 1045000 -326.23307 -326.23307 0.00050455184 0.00037653581 0.00059095586 0.00054616386 -326.23307 0 1045100 -326.23307 -326.23307 0.00031263653 0.00056084758 0.00010681082 0.00027025118 -326.23307 0 1045200 -326.23307 -326.23307 6.0413306e-08 1.4006562e-07 1.0684063e-07 -6.5666338e-08 -326.23307 0 1045273 -326.23307 -326.23307 -3.3497429e-09 -4.7386827e-09 -3.0799784e-09 -2.2305677e-09 -326.23307 0 Loop time of 1.28275 on 1 procs for 879 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.227497062 -326.233065942 -326.233065942 Force two-norm initial, final = 1.33689 1.27313e-11 Force max component initial, final = 1.23 5.91731e-12 Final line search alpha, max atom move = 1 5.91731e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0597 | 1.0597 | 1.0597 | 0.0 | 82.61 Neigh | 0.064953 | 0.064953 | 0.064953 | 0.0 | 5.06 Comm | 0.043003 | 0.043003 | 0.043003 | 0.0 | 3.35 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0016725 | 0.0016725 | 0.0016725 | 0.0 | 0.13 Other | | 0.1132 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 93 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045273 -326.11731 -326.11731 165.53216 -352.35682 -8.0914303 857.04474 -326.11731 0 1045300 -326.12119 -326.12119 -20.494411 -28.698995 -4.276238 -28.507999 -326.12119 0 1045400 -326.12147 -326.12147 -0.34466919 0.0092035133 -2.4755753 1.4323642 -326.12147 0 1045500 -326.12148 -326.12148 1.2120418 2.258807 1.4462759 -0.068957298 -326.12148 0 1045600 -326.12148 -326.12148 -0.093283587 -0.33772077 0.099311758 -0.041441753 -326.12148 0 1045700 -326.12148 -326.12148 0.087599014 0.059520103 0.098662441 0.1046145 -326.12148 0 1045800 -326.12148 -326.12148 -6.1192916e-06 4.7932635e-05 6.3587954e-05 -0.00012987846 -326.12148 0 1045890 -326.12148 -326.12148 6.329174e-06 2.5279309e-05 4.0360311e-05 -4.6652098e-05 -326.12148 0 Loop time of 0.922697 on 1 procs for 617 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.117308883 -326.121475253 -326.121475253 Force two-norm initial, final = 1.1937 8.43944e-08 Force max component initial, final = 1.07001 5.82375e-08 Final line search alpha, max atom move = 1 5.82375e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7396 | 0.7396 | 0.7396 | 0.0 | 80.16 Neigh | 0.069776 | 0.069776 | 0.069776 | 0.0 | 7.56 Comm | 0.032296 | 0.032296 | 0.032296 | 0.0 | 3.50 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0011864 | 0.0011864 | 0.0011864 | 0.0 | 0.13 Other | | 0.07966 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045890 -326.02618 -326.02618 165.48766 -247.00808 15.796416 727.67464 -326.02618 0 1045900 -326.02854 -326.02854 -34.052705 -3.1090364 -43.923886 -55.125192 -326.02854 0 1046000 -326.02914 -326.02914 -3.7012796 -4.0208691 -2.2404551 -4.8425147 -326.02914 0 1046100 -326.02915 -326.02915 0.025609265 0.22005842 1.2657448 -1.4089754 -326.02915 0 1046200 -326.02915 -326.02915 -0.93796199 -0.39046474 -0.44144877 -1.9819725 -326.02915 0 1046300 -326.02915 -326.02915 0.001563338 0.011402427 0.024910558 -0.031622971 -326.02915 0 1046400 -326.02915 -326.02915 0.012507621 0.015060153 0.0081123228 0.014350386 -326.02915 0 1046439 -326.02915 -326.02915 0.00099896893 0.0023363098 -0.0062181041 0.006878701 -326.02915 0 Loop time of 0.808946 on 1 procs for 549 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 = -326.026181358 -326.029147538 -326.029147538 Force two-norm initial, final = 0.991195 1.19943e-05 Force max component initial, final = 0.908696 8.58931e-06 Final line search alpha, max atom move = 1 8.58931e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65602 | 0.65602 | 0.65602 | 0.0 | 81.10 Neigh | 0.053071 | 0.053071 | 0.053071 | 0.0 | 6.56 Comm | 0.027735 | 0.027735 | 0.027735 | 0.0 | 3.43 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.13 Other | | 0.07091 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046439 -325.9556 -325.9556 129.01822 -192.47267 14.548384 564.97895 -325.9556 0 1046500 -325.95731 -325.95731 11.652753 1.6050653 20.082378 13.270815 -325.95731 0 1046600 -325.95738 -325.95738 1.0862008 -4.1912793 0.64833025 6.8015516 -325.95738 0 1046700 -325.95738 -325.95738 0.14079704 -0.6623158 0.33410017 0.75060676 -325.95738 0 1046800 -325.95738 -325.95738 0.040543273 0.033574615 0.017793782 0.070261422 -325.95738 0 1046900 -325.95738 -325.95738 -0.0018861469 0.0089269342 0.0011521173 -0.015737492 -325.95738 0 1047000 -325.95738 -325.95738 -0.00013130297 -0.00037082705 0.00016559611 -0.00018867797 -325.95738 0 1047019 -325.95738 -325.95738 3.2276141e-05 2.4816053e-05 3.5995765e-05 3.6016603e-05 -325.95738 0 Loop time of 0.873066 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.955596792 -325.957377625 -325.957377625 Force two-norm initial, final = 0.769713 7.44845e-08 Force max component initial, final = 0.70568 4.4984e-08 Final line search alpha, max atom move = 1 4.4984e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69454 | 0.69454 | 0.69454 | 0.0 | 79.55 Neigh | 0.071224 | 0.071224 | 0.071224 | 0.0 | 8.16 Comm | 0.030782 | 0.030782 | 0.030782 | 0.0 | 3.53 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0010853 | 0.0010853 | 0.0010853 | 0.0 | 0.12 Other | | 0.07528 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047019 -325.9069 -325.9069 55.504416 -157.11282 -13.064381 336.69045 -325.9069 0 1047100 -325.90764 -325.90764 3.1473585 0.51284993 7.6126779 1.3165478 -325.90764 0 1047200 -325.90765 -325.90765 1.6146621 -0.98648822 1.1297866 4.7006881 -325.90765 0 1047300 -325.90766 -325.90766 0.79601243 1.1895946 0.27995426 0.91848848 -325.90766 0 1047400 -325.90766 -325.90766 0.29480275 -1.7775068 0.30288752 2.3590275 -325.90766 0 1047500 -325.90766 -325.90766 -0.016515519 0.07626299 -0.26443288 0.13862333 -325.90766 0 1047600 -325.90766 -325.90766 -0.13303017 -0.010283747 -0.41179124 0.022984469 -325.90766 0 1047700 -325.90766 -325.90766 -0.04473415 -0.026607886 -0.057979215 -0.049615349 -325.90766 0 1047800 -325.90766 -325.90766 0.00026334097 0.014538402 -0.0096662795 -0.0040820994 -325.90766 0 1047900 -325.90766 -325.90766 2.2416595e-07 1.0560979e-05 -2.4172067e-06 -7.4712746e-06 -325.90766 0 1048000 -325.90766 -325.90766 2.618278e-09 -9.0821928e-09 1.3740036e-08 3.1969911e-09 -325.90766 0 1048100 -325.90766 -325.90766 -3.5142804e-08 2.1917801e-08 -4.1307271e-08 -8.6038941e-08 -325.90766 0 1048128 -325.90766 -325.90766 9.3051233e-10 4.4217352e-10 1.1004223e-09 1.2489412e-09 -325.90766 0 Loop time of 1.57504 on 1 procs for 1109 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.906901088 -325.907657204 -325.907657204 Force two-norm initial, final = 0.481518 6.31413e-12 Force max component initial, final = 0.420612 1.56017e-12 Final line search alpha, max atom move = 1 1.56017e-12 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3265 | 1.3265 | 1.3265 | 0.0 | 84.22 Neigh | 0.050757 | 0.050757 | 0.050757 | 0.0 | 3.22 Comm | 0.051614 | 0.051614 | 0.051614 | 0.0 | 3.28 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.02 Modify | 0.0021324 | 0.0021324 | 0.0021324 | 0.0 | 0.14 Other | | 0.1437 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 73 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048128 -325.88113 -325.88113 13.431396 -93.42388 -18.708093 152.42616 -325.88113 0 1048200 -325.88131 -325.88131 -1.2358032 -11.625101 6.3651728 1.5525188 -325.88131 0 1048300 -325.88131 -325.88131 -0.31677809 -0.75399356 0.75811239 -0.9544531 -325.88131 0 1048400 -325.88131 -325.88131 -0.070158258 -0.032703227 -0.41285295 0.2350814 -325.88131 0 1048500 -325.88131 -325.88131 -0.011512338 0.036022532 0.011208652 -0.081768197 -325.88131 0 1048600 -325.88131 -325.88131 -0.01642755 -0.016139313 -0.017448244 -0.015695092 -325.88131 0 1048700 -325.88131 -325.88131 -2.4005825e-05 7.5466585e-08 2.2701592e-05 -9.4794533e-05 -325.88131 0 1048800 -325.88131 -325.88131 -6.430063e-07 1.1724328e-06 -2.0912775e-07 -2.8923239e-06 -325.88131 0 1048900 -325.88131 -325.88131 -4.1791669e-09 1.3966821e-08 -4.5836377e-09 -2.1920685e-08 -325.88131 0 1048942 -325.88131 -325.88131 2.3685094e-10 3.2925151e-10 -1.0752068e-09 1.4565081e-09 -325.88131 0 Loop time of 1.14092 on 1 procs for 814 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.88113116 -325.881309804 -325.881309804 Force two-norm initial, final = 0.233765 3.16915e-12 Force max component initial, final = 0.190435 1.81964e-12 Final line search alpha, max atom move = 1 1.81964e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97689 | 0.97689 | 0.97689 | 0.0 | 85.62 Neigh | 0.019572 | 0.019572 | 0.019572 | 0.0 | 1.72 Comm | 0.036623 | 0.036623 | 0.036623 | 0.0 | 3.21 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.0015879 | 0.0015879 | 0.0015879 | 0.0 | 0.14 Other | | 0.106 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048942 -325.87889 -325.87889 4.5219645 -3.3650321 -1.0030934 17.934019 -325.87889 0 1049000 -325.8789 -325.8789 -2.1039381 -1.5747045 -2.3667723 -2.3703376 -325.8789 0 1049100 -325.8789 -325.8789 -0.8730966 0.62252924 -0.8630962 -2.3787228 -325.8789 0 1049200 -325.8789 -325.8789 -0.55797615 -0.53518504 -0.92715813 -0.21158529 -325.8789 0 1049300 -325.8789 -325.8789 -0.094725644 -0.034668189 -0.071901439 -0.1776073 -325.8789 0 1049400 -325.8789 -325.8789 -0.0084114842 -0.041026225 0.009185499 0.0066062735 -325.8789 0 1049419 -325.8789 -325.8789 0.0099865115 0.011831983 0.010491405 0.0076361461 -325.8789 0 Loop time of 0.669615 on 1 procs for 477 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.878887377 -325.878903982 -325.878903982 Force two-norm initial, final = 0.0292569 3.31611e-05 Force max component initial, final = 0.0224067 1.47829e-05 Final line search alpha, max atom move = 1 1.47829e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58125 | 0.58125 | 0.58125 | 0.0 | 86.80 Neigh | 0.0042143 | 0.0042143 | 0.0042143 | 0.0 | 0.63 Comm | 0.020757 | 0.020757 | 0.020757 | 0.0 | 3.10 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.14 Other | | 0.06231 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049419 -325.8995 -325.8995 -35.966955 61.452706 -5.6998184 -163.65375 -325.8995 0 1049500 -325.89966 -325.89966 6.1567735 5.4481589 7.4472725 5.5748892 -325.89966 0 1049600 -325.89966 -325.89966 -2.447963 -2.0699324 -2.0047361 -3.2692204 -325.89966 0 1049700 -325.89967 -325.89967 0.98089573 0.1499408 1.9847615 0.80798492 -325.89967 0 1049800 -325.89967 -325.89967 -0.0051129635 0.0064210736 -0.00331525 -0.018444714 -325.89967 0 1049862 -325.89967 -325.89967 -0.0012175622 -0.0007176999 -0.0020447785 -0.00089020839 -325.89967 0 Loop time of 0.646647 on 1 procs for 443 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.899496248 -325.899665434 -325.899665434 Force two-norm initial, final = 0.22608 5.01148e-06 Force max component initial, final = 0.20447 2.55466e-06 Final line search alpha, max atom move = 1 2.55466e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53172 | 0.53172 | 0.53172 | 0.0 | 82.23 Neigh | 0.034842 | 0.034842 | 0.034842 | 0.0 | 5.39 Comm | 0.021749 | 0.021749 | 0.021749 | 0.0 | 3.36 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.13 Other | | 0.05736 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 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 : 1049862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049862 -325.94298 -325.94298 -42.213481 164.1014 -2.1917965 -288.55005 -325.94298 0 1049900 -325.94352 -325.94352 27.494513 43.915543 31.546477 7.0215192 -325.94352 0 1050000 -325.94355 -325.94355 -0.85119151 -1.3240149 0.72056536 -1.950125 -325.94355 0 1050100 -325.94355 -325.94355 0.20707869 -0.13001346 0.32065667 0.43059285 -325.94355 0 1050200 -325.94355 -325.94355 0.014953253 -0.022059178 0.04979831 0.017120628 -325.94355 0 1050274 -325.94355 -325.94355 -0.00028832628 -8.3128492e-05 -0.0008767473 9.4896958e-05 -325.94355 0 Loop time of 0.621689 on 1 procs for 412 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 = -325.942975492 -325.943551856 -325.943551856 Force two-norm initial, final = 0.42935 4.21401e-06 Force max component initial, final = 0.360497 1.09532e-06 Final line search alpha, max atom move = 1 1.09532e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49431 | 0.49431 | 0.49431 | 0.0 | 79.51 Neigh | 0.050397 | 0.050397 | 0.050397 | 0.0 | 8.11 Comm | 0.022019 | 0.022019 | 0.022019 | 0.0 | 3.54 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.13 Other | | 0.05404 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 72 Dangerous builds = 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 : 1050274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050274 -326.00895 -326.00895 -114.98291 219.1612 -54.775478 -509.33445 -326.00895 0 1050300 -326.01032 -326.01032 0.55123892 -38.925709 23.180223 17.399203 -326.01032 0 1050400 -326.01054 -326.01054 1.3237214 -0.59908184 7.5414906 -2.9712445 -326.01054 0 1050500 -326.01055 -326.01055 0.5554871 -0.17545881 -0.32698576 2.1689059 -326.01055 0 1050600 -326.01055 -326.01055 -0.059592152 -0.0075373063 -0.10299929 -0.068239863 -326.01055 0 1050700 -326.01055 -326.01055 0.0021785932 0.0026479544 0.0019159982 0.0019718271 -326.01055 0 1050800 -326.01055 -326.01055 4.9564722e-06 5.113772e-05 3.1304377e-05 -6.757268e-05 -326.01055 0 1050900 -326.01055 -326.01055 6.2270698e-06 4.0953959e-06 9.4160584e-06 5.169755e-06 -326.01055 0 1051000 -326.01055 -326.01055 8.5821171e-09 1.1887802e-08 4.8635865e-09 8.9949629e-09 -326.01055 0 1051022 -326.01055 -326.01055 6.5320764e-10 1.576188e-09 -2.8883309e-10 6.7226801e-10 -326.01055 0 Loop time of 1.08031 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.008945124 -326.010548337 -326.010548337 Force two-norm initial, final = 0.717297 5.08295e-12 Force max component initial, final = 0.636287 1.9685e-12 Final line search alpha, max atom move = 1 1.9685e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89732 | 0.89732 | 0.89732 | 0.0 | 83.06 Neigh | 0.04835 | 0.04835 | 0.04835 | 0.0 | 4.48 Comm | 0.035815 | 0.035815 | 0.035815 | 0.0 | 3.32 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.02 Modify | 0.00144 | 0.00144 | 0.00144 | 0.0 | 0.13 Other | | 0.09716 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 68 Dangerous builds = 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 : 1051022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051022 -326.09682 -326.09682 -185.14538 227.11348 -65.34389 -717.20573 -326.09682 0 1051100 -326.09965 -326.09965 -12.528419 -45.224919 -43.207826 50.847489 -326.09965 0 1051200 -326.09969 -326.09969 -2.345917 2.0143448 -2.972652 -6.0794439 -326.09969 0 1051300 -326.09969 -326.09969 0.82298167 1.4302438 1.4842434 -0.44554221 -326.09969 0 1051400 -326.09969 -326.09969 -0.013296415 0.0072316053 -0.024442195 -0.022678654 -326.09969 0 1051445 -326.09969 -326.09969 0.013913915 0.0068294505 0.015866901 0.019045392 -326.09969 0 Loop time of 0.655016 on 1 procs for 423 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.096822451 -326.099691811 -326.099691811 Force two-norm initial, final = 0.970573 3.21794e-05 Force max component initial, final = 0.895826 2.37897e-05 Final line search alpha, max atom move = 1 2.37897e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50936 | 0.50936 | 0.50936 | 0.0 | 77.76 Neigh | 0.065537 | 0.065537 | 0.065537 | 0.0 | 10.01 Comm | 0.023723 | 0.023723 | 0.023723 | 0.0 | 3.62 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.13 Other | | 0.05545 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051445 -326.20449 -326.20449 -148.70505 330.88213 7.2697804 -784.26706 -326.20449 0 1051500 -326.20809 -326.20809 -49.939746 -68.66789 -19.412196 -61.739152 -326.20809 0 1051600 -326.20825 -326.20825 2.4697911 1.5802701 2.8022036 3.0268996 -326.20825 0 1051700 -326.20825 -326.20825 1.1974932 1.2752096 0.26959744 2.0476726 -326.20825 0 1051800 -326.20825 -326.20825 0.44178857 0.53848546 0.54446744 0.24241281 -326.20825 0 1051900 -326.20825 -326.20825 0.041032951 -0.083364819 0.11786684 0.088596836 -326.20825 0 1052000 -326.20825 -326.20825 0.022672412 0.08087215 0.044064668 -0.056919581 -326.20825 0 1052100 -326.20825 -326.20825 -0.027220584 -0.050593248 -0.019531873 -0.011536632 -326.20825 0 1052200 -326.20825 -326.20825 -0.00098474978 -0.00035465316 -0.0014793678 -0.0011202284 -326.20825 0 1052278 -326.20825 -326.20825 -1.4989181e-06 -1.1421356e-05 3.8510331e-06 3.0735685e-06 -326.20825 0 Loop time of 1.22075 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.204489741 -326.208252052 -326.208252052 Force two-norm initial, final = 1.09594 1.55826e-08 Force max component initial, final = 0.979348 1.42566e-08 Final line search alpha, max atom move = 1 1.42566e-08 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99914 | 0.99914 | 0.99914 | 0.0 | 81.85 Neigh | 0.070753 | 0.070753 | 0.070753 | 0.0 | 5.80 Comm | 0.041476 | 0.041476 | 0.041476 | 0.0 | 3.40 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.02 Modify | 0.0015831 | 0.0015831 | 0.0015831 | 0.0 | 0.13 Other | | 0.1076 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052278 -326.32891 -326.32891 -175.04661 341.08928 -11.685712 -854.5434 -326.32891 0 1052300 -326.33314 -326.33314 16.91101 158.40181 -219.52705 111.85827 -326.33314 0 1052400 -326.3337 -326.3337 1.8918643 1.7066141 25.252227 -21.283248 -326.3337 0 1052500 -326.33372 -326.33372 -1.2196938 5.9096526 -9.5446013 -0.024132639 -326.33372 0 1052600 -326.33372 -326.33372 0.74064451 0.91520273 0.50935403 0.79737676 -326.33372 0 1052700 -326.33372 -326.33372 0.081692615 0.19161079 0.41479025 -0.36132319 -326.33372 0 1052800 -326.33372 -326.33372 -0.021604147 -0.01627021 -0.033657731 -0.014884501 -326.33372 0 1052900 -326.33372 -326.33372 -8.5125466e-05 -0.00012718326 -6.3013765e-05 -6.5179379e-05 -326.33372 0 1052939 -326.33372 -326.33372 0.00010315349 7.9109647e-05 -0.00020185867 0.00043220949 -326.33372 0 Loop time of 0.984662 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 = -326.328907914 -326.333720551 -326.333720551 Force two-norm initial, final = 1.18872 6.06143e-07 Force max component initial, final = 1.06687 5.39668e-07 Final line search alpha, max atom move = 1 5.39668e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79298 | 0.79298 | 0.79298 | 0.0 | 80.53 Neigh | 0.070641 | 0.070641 | 0.070641 | 0.0 | 7.17 Comm | 0.03405 | 0.03405 | 0.03405 | 0.0 | 3.46 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0012562 | 0.0012562 | 0.0012562 | 0.0 | 0.13 Other | | 0.08555 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052939 -326.46529 -326.46529 -191.90002 352.77656 -2.6011099 -925.87552 -326.46529 0 1053000 -326.47092 -326.47092 7.145444 11.525758 8.796461 1.1141135 -326.47092 0 1053100 -326.47105 -326.47105 5.9628265 11.660587 7.3521856 -1.1242934 -326.47105 0 1053200 -326.47107 -326.47107 5.0419657 2.5852149 5.0797796 7.4609025 -326.47107 0 1053300 -326.47107 -326.47107 -0.18072362 -0.22012329 -0.25365834 -0.068389222 -326.47107 0 1053400 -326.47107 -326.47107 -0.050717237 -0.06102883 -0.089905561 -0.0012173197 -326.47107 0 1053500 -326.47107 -326.47107 0.02447593 0.0026870011 0.024258142 0.046482647 -326.47107 0 1053600 -326.47107 -326.47107 -0.0024268033 -0.0033775681 0.015547359 -0.019450201 -326.47107 0 1053700 -326.47107 -326.47107 -7.7688338e-05 -9.9191662e-05 -8.561692e-05 -4.825643e-05 -326.47107 0 1053747 -326.47107 -326.47107 -6.1400792e-07 -2.1348274e-06 -1.3496277e-06 1.6424314e-06 -326.47107 0 Loop time of 1.20569 on 1 procs for 808 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.465291842 -326.471071501 -326.471071501 Force two-norm initial, final = 1.28061 6.73086e-09 Force max component initial, final = 1.15565 2.66329e-09 Final line search alpha, max atom move = 1 2.66329e-09 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97021 | 0.97021 | 0.97021 | 0.0 | 80.47 Neigh | 0.087143 | 0.087143 | 0.087143 | 0.0 | 7.23 Comm | 0.041866 | 0.041866 | 0.041866 | 0.0 | 3.47 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.0015547 | 0.0015547 | 0.0015547 | 0.0 | 0.13 Other | | 0.1047 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 125 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053747 -326.60767 -326.60767 -231.91083 296.82633 10.068014 -1002.6268 -326.60767 0 1053800 -326.61404 -326.61404 11.934434 -6.2311108 -9.6484776 51.682892 -326.61404 0 1053900 -326.61425 -326.61425 -1.1635589 9.7815507 -7.8135719 -5.4586554 -326.61425 0 1054000 -326.61426 -326.61426 -0.15067207 -0.61189119 0.031509107 0.12836588 -326.61426 0 1054100 -326.61426 -326.61426 0.20075881 -2.1978435 -0.13248121 2.9326011 -326.61426 0 1054200 -326.61426 -326.61426 0.017766501 0.024127413 -0.0013202039 0.030492295 -326.61426 0 1054300 -326.61426 -326.61426 0.00036308562 0.00047866675 0.00039782903 0.00021276108 -326.61426 0 1054400 -326.61426 -326.61426 1.2823247e-06 -6.005554e-06 1.0624982e-05 -7.7245366e-07 -326.61426 0 Loop time of 0.958479 on 1 procs for 653 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.60767114 -326.614255829 -326.614255829 Force two-norm initial, final = 1.35075 2.22806e-08 Force max component initial, final = 1.25112 1.32553e-08 Final line search alpha, max atom move = 1 1.32553e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78444 | 0.78444 | 0.78444 | 0.0 | 81.84 Neigh | 0.05552 | 0.05552 | 0.05552 | 0.0 | 5.79 Comm | 0.032535 | 0.032535 | 0.032535 | 0.0 | 3.39 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.13 Other | | 0.08455 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 80 Dangerous builds = 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 : 1054400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054400 -326.74914 -326.74914 -260.34319 217.20049 29.14151 -1027.3716 -326.74914 0 1054500 -326.75589 -326.75589 16.4009 4.1841239 3.7324281 41.286148 -326.75589 0 1054600 -326.7559 -326.7559 -3.5786396 -3.511088 -2.161902 -5.0629289 -326.7559 0 1054700 -326.7559 -326.7559 0.046452147 -0.027812022 0.054909669 0.11225879 -326.7559 0 1054800 -326.7559 -326.7559 -0.0018327127 -0.0022929908 -0.0011772039 -0.0020279434 -326.7559 0 1054900 -326.7559 -326.7559 -4.7608446e-05 -0.00016702207 -0.00011260305 0.00013679979 -326.7559 0 1054915 -326.7559 -326.7559 3.35485e-05 0.00028437534 -0.00046329446 0.00027956462 -326.7559 0 Loop time of 0.770252 on 1 procs for 515 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.749136237 -326.755896543 -326.755896543 Force two-norm initial, final = 1.35598 7.6432e-07 Force max component initial, final = 1.28161 5.77792e-07 Final line search alpha, max atom move = 1 5.77792e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62612 | 0.62612 | 0.62612 | 0.0 | 81.29 Neigh | 0.049663 | 0.049663 | 0.049663 | 0.0 | 6.45 Comm | 0.026409 | 0.026409 | 0.026409 | 0.0 | 3.43 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.13 Other | | 0.06692 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054915 -326.88148 -326.88148 -242.86896 154.62936 61.921531 -945.15777 -326.88148 0 1055000 -326.8872 -326.8872 -1.4908605 -4.534988 -15.883391 15.945798 -326.8872 0 1055100 -326.88729 -326.88729 0.89785742 -2.1983476 5.7374652 -0.84554535 -326.88729 0 1055200 -326.8873 -326.8873 -0.26271506 -0.42917234 -0.26129663 -0.097676205 -326.8873 0 1055300 -326.8873 -326.8873 -0.1454067 -0.11421449 -0.25156243 -0.070443182 -326.8873 0 1055400 -326.8873 -326.8873 0.0042466472 0.0039403191 0.011858127 -0.0030585043 -326.8873 0 1055500 -326.8873 -326.8873 0.00027470638 0.00017686375 0.00025054001 0.00039671536 -326.8873 0 1055600 -326.8873 -326.8873 1.1683833e-05 1.610612e-05 9.3858965e-06 9.5594813e-06 -326.8873 0 1055700 -326.8873 -326.8873 -9.1665527e-09 -3.6976974e-09 -5.4458021e-09 -1.8356159e-08 -326.8873 0 1055770 -326.8873 -326.8873 -3.7462009e-09 9.2342042e-09 -2.2790561e-09 -1.8193751e-08 -326.8873 0 Loop time of 1.25955 on 1 procs for 855 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.881477636 -326.887295776 -326.887295776 Force two-norm initial, final = 1.23959 2.75262e-11 Force max component initial, final = 1.17868 2.26925e-11 Final line search alpha, max atom move = 1 2.26925e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0281 | 1.0281 | 1.0281 | 0.0 | 81.63 Neigh | 0.075655 | 0.075655 | 0.075655 | 0.0 | 6.01 Comm | 0.043014 | 0.043014 | 0.043014 | 0.0 | 3.42 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.0016735 | 0.0016735 | 0.0016735 | 0.0 | 0.13 Other | | 0.1109 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055770 -326.99529 -326.99529 -230.15709 53.861063 59.609386 -803.94173 -326.99529 0 1055800 -326.99891 -326.99891 65.226426 86.010372 104.20305 5.4658534 -326.99891 0 1055900 -326.99943 -326.99943 -20.075946 -8.18863 -9.0416398 -42.99757 -326.99943 0 1056000 -326.99951 -326.99951 -2.7795986 -2.9703429 -0.70336868 -4.6650842 -326.99951 0 1056100 -326.99951 -326.99951 -0.99402858 -4.5781544 -0.86470814 2.4607768 -326.99951 0 1056200 -326.99951 -326.99951 2.3498458 1.4638157 1.4364959 4.1492257 -326.99951 0 1056300 -326.99951 -326.99951 -0.022463994 -0.017897224 0.019669142 -0.0691639 -326.99951 0 1056400 -326.99951 -326.99951 -0.0086222667 -0.050448228 -0.013332574 0.037914002 -326.99951 0 1056467 -326.99951 -326.99951 0.032798377 0.042988662 0.009004668 0.046401799 -326.99951 0 Loop time of 1.17484 on 1 procs for 697 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 = -326.995294641 -326.99951218 -326.99951218 Force two-norm initial, final = 1.04423 8.1274e-05 Force max component initial, final = 1.00229 5.78568e-05 Final line search alpha, max atom move = 1 5.78568e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84264 | 0.84264 | 0.84264 | 0.0 | 71.72 Neigh | 0.19341 | 0.19341 | 0.19341 | 0.0 | 16.46 Comm | 0.046163 | 0.046163 | 0.046163 | 0.0 | 3.93 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.001332 | 0.001332 | 0.001332 | 0.0 | 0.11 Other | | 0.0911 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 280 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056467 -327.07976 -327.07976 -201.21065 -85.43279 86.078655 -604.27782 -327.07976 0 1056500 -327.08203 -327.08203 -15.213597 0.55328697 -22.38446 -23.809619 -327.08203 0 1056600 -327.08214 -327.08214 -3.3696602 -7.0017827 1.6744554 -4.7816535 -327.08214 0 1056700 -327.08215 -327.08215 0.8609896 3.0325037 -1.3188263 0.86929142 -327.08215 0 1056800 -327.08216 -327.08216 -0.19356056 0.089444272 0.1935879 -0.86371385 -327.08216 0 1056900 -327.08216 -327.08216 -0.016043024 -0.022536086 -0.0074081096 -0.018184877 -327.08216 0 1057000 -327.08216 -327.08216 -0.011290265 0.022234172 -0.017441971 -0.038662997 -327.08216 0 1057100 -327.08216 -327.08216 -0.0017696255 -0.00048990903 -0.0026850587 -0.0021339087 -327.08216 0 1057124 -327.08216 -327.08216 -0.0024480115 0.0056567719 -0.0090232423 -0.003977564 -327.08216 0 Loop time of 0.984804 on 1 procs for 657 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.079757522 -327.082155112 -327.082155112 Force two-norm initial, final = 0.795432 1.63362e-05 Force max component initial, final = 0.75317 1.12435e-05 Final line search alpha, max atom move = 1 1.12435e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79061 | 0.79061 | 0.79061 | 0.0 | 80.28 Neigh | 0.073799 | 0.073799 | 0.073799 | 0.0 | 7.49 Comm | 0.034172 | 0.034172 | 0.034172 | 0.0 | 3.47 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.13 Other | | 0.08479 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057124 -327.12728 -327.12728 -93.354614 -142.10422 162.58639 -300.54601 -327.12728 0 1057200 -327.12795 -327.12795 -1.7278171 12.500683 -10.899722 -6.7844127 -327.12795 0 1057300 -327.12796 -327.12796 0.49503017 0.67460188 0.48742933 0.32305931 -327.12796 0 1057400 -327.12796 -327.12796 0.039416607 0.038811005 0.060277294 0.019161522 -327.12796 0 1057500 -327.12796 -327.12796 0.00026571467 0.0032355949 0.002138089 -0.0045765399 -327.12796 0 1057600 -327.12796 -327.12796 5.7579053e-07 3.9842351e-09 5.8240302e-07 1.1409843e-06 -327.12796 0 1057700 -327.12796 -327.12796 -6.2398059e-08 -8.5729933e-08 -2.776327e-08 -7.3700973e-08 -327.12796 0 1057757 -327.12796 -327.12796 -8.3769328e-09 -2.3888977e-08 -1.4185219e-08 1.2943397e-08 -327.12796 0 Loop time of 0.908757 on 1 procs for 633 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 = -327.127279605 -327.127957189 -327.127957189 Force two-norm initial, final = 0.474515 4.4292e-11 Force max component initial, final = 0.374519 2.9768e-11 Final line search alpha, max atom move = 1 2.9768e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76402 | 0.76402 | 0.76402 | 0.0 | 84.07 Neigh | 0.031808 | 0.031808 | 0.031808 | 0.0 | 3.50 Comm | 0.029684 | 0.029684 | 0.029684 | 0.0 | 3.27 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.13 Other | | 0.08189 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 46 Dangerous builds = 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 : 1057757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057757 -327.13291 -327.13291 -10.574739 -211.14606 203.51993 -24.098079 -327.13291 0 1057800 -327.13299 -327.13299 3.6046686 1.9522013 5.5226214 3.3391829 -327.13299 0 1057900 -327.13299 -327.13299 -0.24703072 -0.34320596 0.43667182 -0.83455802 -327.13299 0 1058000 -327.13299 -327.13299 -0.025063367 -0.017705999 -0.032060786 -0.025423315 -327.13299 0 1058100 -327.13299 -327.13299 -0.0051043111 -0.010768071 0.0023572131 -0.0069020754 -327.13299 0 1058165 -327.13299 -327.13299 -3.2381439e-05 -5.4925551e-05 -5.3186441e-05 1.0967674e-05 -327.13299 0 Loop time of 0.57993 on 1 procs for 408 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 = -327.13291124 -327.132993759 -327.132993759 Force two-norm initial, final = 0.367757 4.81339e-07 Force max component initial, final = 0.263089 1.03412e-07 Final line search alpha, max atom move = 1 1.03412e-07 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49391 | 0.49391 | 0.49391 | 0.0 | 85.17 Neigh | 0.013873 | 0.013873 | 0.013873 | 0.0 | 2.39 Comm | 0.018657 | 0.018657 | 0.018657 | 0.0 | 3.22 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.13 Other | | 0.05261 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 20 Dangerous builds = 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 : 1058165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058165 -327.10087 -327.10087 83.593107 -221.0754 231.96184 239.89288 -327.10087 0 1058200 -327.10131 -327.10131 -2.8713899 -0.45348598 0.42338129 -8.584065 -327.10131 0 1058300 -327.10134 -327.10134 -0.073489844 -0.077575073 -0.65405133 0.51115687 -327.10134 0 1058400 -327.10134 -327.10134 0.64883725 1.472551 -1.274285 1.7482457 -327.10134 0 1058500 -327.10134 -327.10134 0.1021113 -0.18502442 0.91188682 -0.4205285 -327.10134 0 1058600 -327.10134 -327.10134 -0.0030782453 0.011547808 0.026085328 -0.046867872 -327.10134 0 1058700 -327.10134 -327.10134 -0.00169585 -0.0017841455 -0.0015725932 -0.0017308113 -327.10134 0 1058714 -327.10134 -327.10134 -2.5502949e-05 -0.00011670351 -0.00015909796 0.00019929263 -327.10134 0 Loop time of 0.79394 on 1 procs for 549 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.100866915 -327.101341286 -327.101341286 Force two-norm initial, final = 0.507069 4.23575e-07 Force max component initial, final = 0.298905 2.48312e-07 Final line search alpha, max atom move = 1 2.48312e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6632 | 0.6632 | 0.6632 | 0.0 | 83.53 Neigh | 0.032003 | 0.032003 | 0.032003 | 0.0 | 4.03 Comm | 0.026334 | 0.026334 | 0.026334 | 0.0 | 3.32 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.13 Other | | 0.07119 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 46 Dangerous builds = 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 : 1058714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058714 -327.0387 -327.0387 100.11696 -379.21936 246.40206 433.16819 -327.0387 0 1058800 -327.04005 -327.04005 -15.222837 -46.077793 -0.71274971 1.122031 -327.04005 0 1058900 -327.04006 -327.04006 -1.3277862 -2.0918196 -1.2965503 -0.59498883 -327.04006 0 1059000 -327.04006 -327.04006 0.42973923 0.25426074 0.23355026 0.8014067 -327.04006 0 1059100 -327.04006 -327.04006 -0.061075008 -0.06365977 -0.08547666 -0.034088595 -327.04006 0 1059200 -327.04006 -327.04006 0.010295609 0.00652352 0.010732449 0.013630857 -327.04006 0 1059262 -327.04006 -327.04006 0.00013783803 0.00056023289 -0.0023160956 0.0021693768 -327.04006 0 Loop time of 0.805321 on 1 procs for 548 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 = -327.038695491 -327.040060857 -327.040060857 Force two-norm initial, final = 0.796371 4.23239e-06 Force max component initial, final = 0.539771 2.88583e-06 Final line search alpha, max atom move = 1 2.88583e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66134 | 0.66134 | 0.66134 | 0.0 | 82.12 Neigh | 0.044588 | 0.044588 | 0.044588 | 0.0 | 5.54 Comm | 0.02712 | 0.02712 | 0.02712 | 0.0 | 3.37 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.13 Other | | 0.0711 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059262 -326.9563 -326.9563 153.18233 -409.89381 288.84205 580.59876 -326.9563 0 1059300 -326.9585 -326.9585 -3.1937992 -36.106447 -55.387884 81.912934 -326.9585 0 1059400 -326.95861 -326.95861 -0.055262712 -1.3042676 0.50568076 0.63279871 -326.95861 0 1059500 -326.95861 -326.95861 -0.30368953 -0.13527107 -0.47318954 -0.30260798 -326.95861 0 1059600 -326.95861 -326.95861 -0.37043487 -0.41854528 -0.24180475 -0.45095458 -326.95861 0 1059700 -326.95861 -326.95861 0.11867491 0.03027284 0.1125009 0.213251 -326.95861 0 1059800 -326.95861 -326.95861 0.0081957203 0.022480658 -0.020607208 0.022713711 -326.95861 0 1059900 -326.95861 -326.95861 0.00049547346 0.0019508155 -0.00017649664 -0.00028789848 -326.95861 0 1059902 -326.95861 -326.95861 0.00020735045 0.00011252931 0.00032044388 0.00018907816 -326.95861 0 Loop time of 0.939957 on 1 procs for 640 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.956297542 -326.958609526 -326.958609526 Force two-norm initial, final = 0.978998 6.51481e-07 Force max component initial, final = 0.723561 3.99329e-07 Final line search alpha, max atom move = 1 3.99329e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77217 | 0.77217 | 0.77217 | 0.0 | 82.15 Neigh | 0.051702 | 0.051702 | 0.051702 | 0.0 | 5.50 Comm | 0.031723 | 0.031723 | 0.031723 | 0.0 | 3.37 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.0012319 | 0.0012319 | 0.0012319 | 0.0 | 0.13 Other | | 0.08292 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059902 -326.86501 -326.86501 187.92311 -392.11587 298.62437 657.26082 -326.86501 0 1060000 -326.86783 -326.86783 -8.5038216 -4.3813124 -8.1282538 -13.001898 -326.86783 0 1060100 -326.86786 -326.86786 -0.059829319 -0.055328011 0.11705247 -0.24121241 -326.86786 0 1060200 -326.86786 -326.86786 0.012783187 0.017454431 0.036766774 -0.015871645 -326.86786 0 1060300 -326.86786 -326.86786 0.0015660775 0.0036430741 0.0037673645 -0.0027122061 -326.86786 0 1060400 -326.86786 -326.86786 4.2931935e-07 4.898917e-07 2.9448498e-07 5.0358138e-07 -326.86786 0 1060410 -326.86786 -326.86786 -6.1093189e-07 -7.2171064e-07 -6.3381332e-07 -4.772717e-07 -326.86786 0 Loop time of 0.749811 on 1 procs for 508 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 = -326.865010866 -326.867856271 -326.867856271 Force two-norm initial, final = 1.0509 1.35003e-09 Force max component initial, final = 0.819233 9.00006e-10 Final line search alpha, max atom move = 1 9.00006e-10 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61025 | 0.61025 | 0.61025 | 0.0 | 81.39 Neigh | 0.047463 | 0.047463 | 0.047463 | 0.0 | 6.33 Comm | 0.025552 | 0.025552 | 0.025552 | 0.0 | 3.41 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.13 Other | | 0.06542 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060410 -326.77449 -326.77449 206.01334 -342.53226 255.97011 704.60217 -326.77449 0 1060500 -326.77743 -326.77743 1.9998744 9.8937161 -1.4291721 -2.4649208 -326.77743 0 1060600 -326.77746 -326.77746 0.13088834 -0.86335761 1.1464467 0.10957597 -326.77746 0 1060700 -326.77746 -326.77746 0.60874404 2.3984069 -1.2697303 0.69755546 -326.77746 0 1060800 -326.77746 -326.77746 -0.23252848 -0.052231101 -0.35501031 -0.29034403 -326.77746 0 1060900 -326.77746 -326.77746 -0.00038466802 -0.0013565699 0.0014436714 -0.0012411055 -326.77746 0 1061000 -326.77746 -326.77746 -4.1372084e-05 -0.00026979223 -0.00020399138 0.00034966736 -326.77746 0 1061039 -326.77746 -326.77746 2.6637128e-05 7.3409982e-05 -2.4186527e-05 3.0687927e-05 -326.77746 0 Loop time of 0.914077 on 1 procs for 629 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.774486853 -326.77745954 -326.77745954 Force two-norm initial, final = 1.0548 1.04823e-07 Force max component initial, final = 0.878419 9.15615e-08 Final line search alpha, max atom move = 1 9.15615e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75515 | 0.75515 | 0.75515 | 0.0 | 82.61 Neigh | 0.045955 | 0.045955 | 0.045955 | 0.0 | 5.03 Comm | 0.03046 | 0.03046 | 0.03046 | 0.0 | 3.33 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.0011981 | 0.0011981 | 0.0011981 | 0.0 | 0.13 Other | | 0.08115 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 66 Dangerous builds = 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 : 1061039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061039 -326.69242 -326.69242 176.48875 -340.66475 224.90897 645.22203 -326.69242 0 1061100 -326.69501 -326.69501 -28.018038 -40.664738 -24.062128 -19.327248 -326.69501 0 1061200 -326.69506 -326.69506 -0.15572439 -0.24029654 0.0013431632 -0.2282198 -326.69506 0 1061300 -326.69506 -326.69506 -0.43160895 0.020063245 -0.65905917 -0.65583092 -326.69506 0 1061400 -326.69506 -326.69506 8.1932084e-05 0.004719815 0.0060103629 -0.010484382 -326.69506 0 1061500 -326.69506 -326.69506 -0.00023054591 -0.00017113396 -0.00028439772 -0.00023610605 -326.69506 0 1061584 -326.69506 -326.69506 -2.3199055e-07 1.3756287e-07 -7.2130371e-07 -1.1223081e-07 -326.69506 0 Loop time of 0.799148 on 1 procs for 545 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.692420555 -326.695058664 -326.695058664 Force two-norm initial, final = 0.97631 1.00973e-09 Force max component initial, final = 0.804571 8.9952e-10 Final line search alpha, max atom move = 1 8.9952e-10 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65708 | 0.65708 | 0.65708 | 0.0 | 82.22 Neigh | 0.043195 | 0.043195 | 0.043195 | 0.0 | 5.41 Comm | 0.026907 | 0.026907 | 0.026907 | 0.0 | 3.37 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.13 Other | | 0.07075 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 62 Dangerous builds = 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 : 1061584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061584 -326.62435 -326.62435 153.33397 -276.56098 187.86442 548.69845 -326.62435 0 1061600 -326.62581 -326.62581 -23.948865 8.3793996 -21.238166 -58.98783 -326.62581 0 1061700 -326.6261 -326.6261 -13.308755 -19.371094 -19.900096 -0.6550767 -326.6261 0 1061800 -326.62611 -326.62611 0.67309826 1.3506053 0.82510635 -0.1564169 -326.62611 0 1061900 -326.62611 -326.62611 -0.25825242 -0.28229143 -0.16145448 -0.33101136 -326.62611 0 1062000 -326.62611 -326.62611 0.0017949468 0.0098645901 -0.0073873073 0.0029075578 -326.62611 0 1062100 -326.62611 -326.62611 4.117973e-06 7.8852437e-06 -4.4527468e-08 4.5132027e-06 -326.62611 0 1062200 -326.62611 -326.62611 2.8478824e-09 1.8878285e-08 -7.0155668e-09 -3.3190713e-09 -326.62611 0 1062217 -326.62611 -326.62611 -7.4755028e-09 -2.4038498e-08 -1.0016886e-08 1.1628875e-08 -326.62611 0 Loop time of 0.95073 on 1 procs for 633 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.624347435 -326.626114806 -326.626114806 Force two-norm initial, final = 0.821876 5.55974e-11 Force max component initial, final = 0.684368 2.99925e-11 Final line search alpha, max atom move = 1 2.99925e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75926 | 0.75926 | 0.75926 | 0.0 | 79.86 Neigh | 0.074233 | 0.074233 | 0.074233 | 0.0 | 7.81 Comm | 0.033363 | 0.033363 | 0.033363 | 0.0 | 3.51 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0012217 | 0.0012217 | 0.0012217 | 0.0 | 0.13 Other | | 0.08242 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 106 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062217 -326.57278 -326.57278 57.045286 -264.64993 70.005061 365.78073 -326.57278 0 1062300 -326.57362 -326.57362 -0.20518239 3.2775661 6.6849367 -10.57805 -326.57362 0 1062400 -326.57364 -326.57364 2.0959887 4.4698095 1.8265541 -0.008397376 -326.57364 0 1062500 -326.57364 -326.57364 0.45143645 0.69817762 0.19350682 0.46262491 -326.57364 0 1062600 -326.57364 -326.57364 0.0027057398 0.0068057112 0.014352565 -0.013041057 -326.57364 0 1062625 -326.57364 -326.57364 -0.0018879868 -0.014230607 0.0029733196 0.0055933271 -326.57364 0 Loop time of 0.645896 on 1 procs for 408 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 = -326.572784501 -326.573635962 -326.573635962 Force two-norm initial, final = 0.584458 2.49132e-05 Force max component initial, final = 0.456302 1.77562e-05 Final line search alpha, max atom move = 1 1.77562e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49678 | 0.49678 | 0.49678 | 0.0 | 76.91 Neigh | 0.069791 | 0.069791 | 0.069791 | 0.0 | 10.81 Comm | 0.023925 | 0.023925 | 0.023925 | 0.0 | 3.70 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.12 Other | | 0.05448 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062625 -326.54007 -326.54007 57.69427 -129.34304 61.581655 240.84419 -326.54007 0 1062700 -326.54043 -326.54043 -11.672636 -1.773233 -20.245171 -12.999505 -326.54043 0 1062800 -326.54044 -326.54044 -1.1853131 -3.779255 1.5281925 -1.3048769 -326.54044 0 1062900 -326.54044 -326.54044 0.05102486 0.082183867 0.13867506 -0.067784342 -326.54044 0 1063000 -326.54044 -326.54044 0.030184152 0.030497207 0.034809971 0.025245277 -326.54044 0 1063024 -326.54044 -326.54044 0.0016061321 0.0020475757 0.0018709618 0.00089985864 -326.54044 0 Loop time of 0.569508 on 1 procs for 399 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 = -326.540069984 -326.540438163 -326.540438163 Force two-norm initial, final = 0.359832 1.44481e-05 Force max component initial, final = 0.300469 2.60001e-06 Final line search alpha, max atom move = 1 2.60001e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47872 | 0.47872 | 0.47872 | 0.0 | 84.06 Neigh | 0.019542 | 0.019542 | 0.019542 | 0.0 | 3.43 Comm | 0.018667 | 0.018667 | 0.018667 | 0.0 | 3.28 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.13 Other | | 0.0517 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063024 -326.52708 -326.52708 23.829675 -45.547181 23.90606 93.130145 -326.52708 0 1063100 -326.52715 -326.52715 1.8230309 1.2991374 1.0621777 3.1077774 -326.52715 0 1063200 -326.52715 -326.52715 -0.99560688 0.39386732 -1.2744415 -2.1062465 -326.52715 0 1063300 -326.52715 -326.52715 0.0214786 0.34520894 -0.050163623 -0.23060951 -326.52715 0 1063400 -326.52715 -326.52715 0.018013156 0.00089714089 -0.0023671876 0.055509515 -326.52715 0 1063500 -326.52715 -326.52715 -0.00017433323 -0.00011985697 -0.0001363846 -0.00026675812 -326.52715 0 1063600 -326.52715 -326.52715 1.1839802e-07 2.8386056e-06 1.9217608e-06 -4.4051723e-06 -326.52715 0 1063680 -326.52715 -326.52715 3.2202151e-08 1.3884728e-07 1.1468845e-07 -1.5692927e-07 -326.52715 0 Loop time of 0.912513 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.527084707 -326.527147505 -326.527147505 Force two-norm initial, final = 0.137245 3.02013e-10 Force max component initial, final = 0.116194 1.95791e-10 Final line search alpha, max atom move = 1 1.95791e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78342 | 0.78342 | 0.78342 | 0.0 | 85.85 Neigh | 0.013947 | 0.013947 | 0.013947 | 0.0 | 1.53 Comm | 0.029104 | 0.029104 | 0.029104 | 0.0 | 3.19 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.14 Other | | 0.08465 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063680 -326.53423 -326.53423 -10.617344 38.671197 -13.559043 -56.964186 -326.53423 0 1063700 -326.53426 -326.53426 -3.1503599 -4.8252417 -2.9346587 -1.6911792 -326.53426 0 1063800 -326.53426 -326.53426 -0.39687485 0.1073309 -1.2702535 -0.027701909 -326.53426 0 1063900 -326.53426 -326.53426 0.0073506224 -0.042266248 0.041702471 0.022615645 -326.53426 0 1064000 -326.53426 -326.53426 0.0069768813 0.0011289621 0.013008687 0.0067929947 -326.53426 0 1064100 -326.53426 -326.53426 7.1461802e-06 8.6190613e-06 -6.2820981e-07 1.3447689e-05 -326.53426 0 1064200 -326.53426 -326.53426 4.8243653e-08 2.342654e-08 4.4138568e-08 7.7165852e-08 -326.53426 0 1064204 -326.53426 -326.53426 7.9753951e-09 4.0773413e-08 1.1371656e-09 -1.7984393e-08 -326.53426 0 Loop time of 0.722313 on 1 procs for 524 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.534226846 -326.534260492 -326.534260492 Force two-norm initial, final = 0.0913745 5.66253e-11 Force max component initial, final = 0.0710736 5.08708e-11 Final line search alpha, max atom move = 1 5.08708e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62525 | 0.62525 | 0.62525 | 0.0 | 86.56 Neigh | 0.0055819 | 0.0055819 | 0.0055819 | 0.0 | 0.77 Comm | 0.022842 | 0.022842 | 0.022842 | 0.0 | 3.16 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.14 Other | | 0.06748 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064204 -326.56248 -326.56248 -47.054253 138.29053 -71.503562 -207.94973 -326.56248 0 1064300 -326.56277 -326.56277 4.2916866 -0.43298721 4.3956081 8.9124388 -326.56277 0 1064400 -326.56278 -326.56278 -1.5582488 -2.3904887 -1.627483 -0.65677459 -326.56278 0 1064500 -326.56278 -326.56278 -1.0340513 -0.089326259 -1.0543155 -1.958512 -326.56278 0 1064600 -326.56278 -326.56278 -0.075897873 -0.075224405 -0.083987458 -0.068481757 -326.56278 0 1064700 -326.56278 -326.56278 0.0013027183 0.00049788792 0.0074257892 -0.0040155222 -326.56278 0 1064800 -326.56278 -326.56278 -0.00072471672 -0.00036445092 -0.00079683684 -0.0010128624 -326.56278 0 1064872 -326.56278 -326.56278 -3.7040025e-07 -0.00025151725 -0.00015655279 0.00040695884 -326.56278 0 Loop time of 0.98094 on 1 procs for 668 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 = -326.562484408 -326.562777531 -326.562777531 Force two-norm initial, final = 0.332652 6.36177e-07 Force max component initial, final = 0.259453 5.07767e-07 Final line search alpha, max atom move = 1 5.07767e-07 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7987 | 0.7987 | 0.7987 | 0.0 | 81.42 Neigh | 0.060925 | 0.060925 | 0.060925 | 0.0 | 6.21 Comm | 0.033586 | 0.033586 | 0.033586 | 0.0 | 3.42 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.0012772 | 0.0012772 | 0.0012772 | 0.0 | 0.13 Other | | 0.0863 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064872 -326.6116 -326.6116 -49.068925 269.61244 -80.840419 -335.9788 -326.6116 0 1064900 -326.6123 -326.6123 23.712628 22.683522 23.569796 24.884568 -326.6123 0 1065000 -326.61235 -326.61235 -4.0184047 0.19079766 -4.4927093 -7.7533024 -326.61235 0 1065100 -326.61235 -326.61235 -0.8382648 -1.3638625 0.94701625 -2.0979482 -326.61235 0 1065200 -326.61235 -326.61235 -0.20036952 0.22831476 0.22650326 -1.0559266 -326.61235 0 1065300 -326.61235 -326.61235 0.00096107226 0.0051101141 0.0024657904 -0.0046926877 -326.61235 0 1065400 -326.61235 -326.61235 2.668714e-06 0.00010022787 -3.769423e-05 -5.4527497e-05 -326.61235 0 1065443 -326.61235 -326.61235 -2.4107455e-05 -6.1487166e-05 -0.00010767505 9.6839847e-05 -326.61235 0 Loop time of 0.809921 on 1 procs for 571 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 = -326.611604811 -326.612351758 -326.612351758 Force two-norm initial, final = 0.559412 1.99148e-07 Force max component initial, final = 0.419167 1.34335e-07 Final line search alpha, max atom move = 1 1.34335e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68043 | 0.68043 | 0.68043 | 0.0 | 84.01 Neigh | 0.027708 | 0.027708 | 0.027708 | 0.0 | 3.42 Comm | 0.026723 | 0.026723 | 0.026723 | 0.0 | 3.30 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.13 Other | | 0.07383 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 40 Dangerous builds = 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 : 1065443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065443 -326.67824 -326.67824 -111.89777 260.06579 -129.05052 -466.7086 -326.67824 0 1065500 -326.67962 -326.67962 -21.684054 5.3416711 -68.169983 -2.2238491 -326.67962 0 1065600 -326.67966 -326.67966 -3.9800225 -8.4442296 -1.073381 -2.422457 -326.67966 0 1065700 -326.67967 -326.67967 -0.26735299 -0.29050522 -0.44991101 -0.061642749 -326.67967 0 1065800 -326.67967 -326.67967 0.0067976554 -0.034399036 0.0093170304 0.045474972 -326.67967 0 1065900 -326.67967 -326.67967 -8.6756373e-06 -5.0977578e-05 3.5403997e-05 -1.0453331e-05 -326.67967 0 1065959 -326.67967 -326.67967 5.5622944e-07 5.1333237e-06 2.0912161e-06 -5.5558515e-06 -326.67967 0 Loop time of 0.777948 on 1 procs for 516 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.678237226 -326.679665626 -326.679665626 Force two-norm initial, final = 0.704969 1.19048e-08 Force max component initial, final = 0.582225 6.9315e-09 Final line search alpha, max atom move = 1 6.9315e-09 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61532 | 0.61532 | 0.61532 | 0.0 | 79.10 Neigh | 0.066568 | 0.066568 | 0.066568 | 0.0 | 8.56 Comm | 0.027775 | 0.027775 | 0.027775 | 0.0 | 3.57 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.13 Other | | 0.06711 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065959 -326.75739 -326.75739 -130.60087 320.1252 -159.51152 -552.41629 -326.75739 0 1066000 -326.75935 -326.75935 -6.2602917 -20.394135 -75.932171 77.545431 -326.75935 0 1066100 -326.75943 -326.75943 2.6273851 3.8066738 -1.393669 5.4691504 -326.75943 0 1066200 -326.75944 -326.75944 1.8604511 0.99614446 2.3657873 2.2194216 -326.75944 0 1066300 -326.75944 -326.75944 -0.031032018 -0.031097197 -0.026580501 -0.035418357 -326.75944 0 1066400 -326.75944 -326.75944 2.7663448e-05 0.00032786264 0.00031782832 -0.00056270061 -326.75944 0 1066500 -326.75944 -326.75944 1.7124744e-07 3.8924902e-07 1.8651006e-07 -6.2016766e-08 -326.75944 0 1066533 -326.75944 -326.75944 2.9135245e-08 -2.4912776e-09 -3.4205316e-09 9.3317545e-08 -326.75944 0 Loop time of 0.861637 on 1 procs for 574 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.757387687 -326.759435859 -326.759435859 Force two-norm initial, final = 0.843795 2.19931e-10 Force max component initial, final = 0.689053 1.1641e-10 Final line search alpha, max atom move = 1 1.1641e-10 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68984 | 0.68984 | 0.68984 | 0.0 | 80.06 Neigh | 0.065297 | 0.065297 | 0.065297 | 0.0 | 7.58 Comm | 0.030172 | 0.030172 | 0.030172 | 0.0 | 3.50 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.13 Other | | 0.07501 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066533 -326.8439 -326.8439 -140.27258 365.84819 -185.88815 -600.77778 -326.8439 0 1066600 -326.84634 -326.84634 2.0523455 -2.7022502 11.261975 -2.4026883 -326.84634 0 1066700 -326.84639 -326.84639 4.0842046 1.0319548 3.5732924 7.6473668 -326.84639 0 1066800 -326.84639 -326.84639 -0.48544076 -1.4312802 -0.14429743 0.11925532 -326.84639 0 1066900 -326.84639 -326.84639 -0.03802372 0.08416858 -0.056542135 -0.14169761 -326.84639 0 1067000 -326.84639 -326.84639 0.15208861 0.1816581 0.12689939 0.14770835 -326.84639 0 1067100 -326.84639 -326.84639 -0.015100911 0.00045338028 -0.0008826845 -0.044873428 -326.84639 0 1067149 -326.84639 -326.84639 0.00071476814 0.00041849311 -0.0016368058 0.0033626171 -326.84639 0 Loop time of 0.902684 on 1 procs for 616 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.843901036 -326.846390928 -326.846390928 Force two-norm initial, final = 0.932325 5.26777e-06 Force max component initial, final = 0.749258 4.19407e-06 Final line search alpha, max atom move = 1 4.19407e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7348 | 0.7348 | 0.7348 | 0.0 | 81.40 Neigh | 0.055591 | 0.055591 | 0.055591 | 0.0 | 6.16 Comm | 0.031041 | 0.031041 | 0.031041 | 0.0 | 3.44 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.13 Other | | 0.07987 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067149 -326.93176 -326.93176 -157.29203 371.68328 -234.49605 -609.06332 -326.93176 0 1067200 -326.93429 -326.93429 -1.3769406 31.995081 -34.836562 -1.2893413 -326.93429 0 1067300 -326.93439 -326.93439 0.56030011 -0.86572664 1.2835259 1.2631011 -326.93439 0 1067400 -326.93439 -326.93439 0.26850661 0.28127858 0.38159963 0.14264163 -326.93439 0 1067500 -326.93439 -326.93439 -0.027861653 -0.057953194 0.0046761202 -0.030307886 -326.93439 0 1067521 -326.93439 -326.93439 -0.020872845 -0.019042602 -0.039903497 -0.0036724366 -326.93439 0 Loop time of 0.577487 on 1 procs for 372 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 = -326.931760678 -326.934390082 -326.934390082 Force two-norm initial, final = 0.96187 6.78135e-05 Force max component initial, final = 0.759452 4.97563e-05 Final line search alpha, max atom move = 1 4.97563e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.449 | 0.449 | 0.449 | 0.0 | 77.75 Neigh | 0.057087 | 0.057087 | 0.057087 | 0.0 | 9.89 Comm | 0.021179 | 0.021179 | 0.021179 | 0.0 | 3.67 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.13 Other | | 0.04933 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067521 -327.01314 -327.01314 -145.31867 389.68983 -268.2928 -557.35304 -327.01314 0 1067600 -327.01538 -327.01538 -1.4249808 -1.3987672 -0.38624893 -2.4899264 -327.01538 0 1067700 -327.01541 -327.01541 -0.87740895 1.9264005 -1.6794646 -2.8791627 -327.01541 0 1067800 -327.01542 -327.01542 -1.8264367 -2.7070565 -2.4742174 -0.29803604 -327.01542 0 1067900 -327.01542 -327.01542 -0.10548685 -0.07777583 -0.11034679 -0.12833794 -327.01542 0 1068000 -327.01542 -327.01542 -0.0018072551 -0.0053843405 -0.0035332147 0.0034957899 -327.01542 0 1068100 -327.01542 -327.01542 -3.5727968e-05 0.00011927995 7.9723015e-06 -0.00023443615 -327.01542 0 1068200 -327.01542 -327.01542 -1.7399103e-06 -1.1651614e-05 6.9497189e-06 -5.1783624e-07 -327.01542 0 1068300 -327.01542 -327.01542 -5.9060225e-10 1.6510732e-09 6.478527e-09 -9.901407e-09 -327.01542 0 1068311 -327.01542 -327.01542 1.7120599e-08 2.3257049e-08 -7.0617966e-08 9.8722713e-08 -327.01542 0 Loop time of 1.1327 on 1 procs for 790 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.013142794 -327.015415253 -327.015415253 Force two-norm initial, final = 0.9336 1.54473e-10 Force max component initial, final = 0.694837 1.23087e-10 Final line search alpha, max atom move = 1 1.23087e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94103 | 0.94103 | 0.94103 | 0.0 | 83.08 Neigh | 0.049797 | 0.049797 | 0.049797 | 0.0 | 4.40 Comm | 0.037943 | 0.037943 | 0.037943 | 0.0 | 3.35 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0014942 | 0.0014942 | 0.0014942 | 0.0 | 0.13 Other | | 0.1022 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068311 -327.07886 -327.07886 -102.92839 362.90812 -231.2736 -440.41969 -327.07886 0 1068400 -327.08044 -327.08044 -8.5901461 1.1109395 -5.4539203 -21.427457 -327.08044 0 1068500 -327.08046 -327.08046 -0.50574969 -1.6714976 -0.65554895 0.80979745 -327.08046 0 1068600 -327.08047 -327.08047 0.86175286 -1.1015487 2.1745021 1.5123052 -327.08047 0 1068700 -327.08047 -327.08047 0.15571546 0.18861559 0.3094843 -0.03095351 -327.08047 0 1068782 -327.08047 -327.08047 0.0068485535 0.029444308 -0.010754333 0.0018556854 -327.08047 0 Loop time of 0.704525 on 1 procs for 471 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.078855188 -327.080466634 -327.080466634 Force two-norm initial, final = 0.78399 4.52126e-05 Force max component initial, final = 0.54897 3.66864e-05 Final line search alpha, max atom move = 1 3.66864e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56105 | 0.56105 | 0.56105 | 0.0 | 79.64 Neigh | 0.056643 | 0.056643 | 0.056643 | 0.0 | 8.04 Comm | 0.02482 | 0.02482 | 0.02482 | 0.0 | 3.52 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.13 Other | | 0.061 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 83 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068782 -327.11864 -327.11864 -44.735953 311.23058 -222.95472 -222.48372 -327.11864 0 1068800 -327.11908 -327.11908 12.883411 13.483118 -10.563843 35.730958 -327.11908 0 1068900 -327.11913 -327.11913 -0.51328656 -0.26206936 -0.66495157 -0.61283875 -327.11913 0 1069000 -327.11914 -327.11914 0.28228898 0.55792198 0.23468008 0.054264867 -327.11914 0 1069064 -327.11914 -327.11914 0.015080929 0.056266531 -0.026872134 0.015848391 -327.11914 0 Loop time of 0.430431 on 1 procs for 282 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 = -327.118641791 -327.119135861 -327.119135861 Force two-norm initial, final = 0.559764 8.04055e-05 Force max component initial, final = 0.387882 7.01036e-05 Final line search alpha, max atom move = 1 7.01036e-05 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33534 | 0.33534 | 0.33534 | 0.0 | 77.91 Neigh | 0.042332 | 0.042332 | 0.042332 | 0.0 | 9.83 Comm | 0.015662 | 0.015662 | 0.015662 | 0.0 | 3.64 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.12 Other | | 0.03649 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069064 -327.12246 -327.12246 -21.909059 168.34477 -202.33599 -31.735951 -327.12246 0 1069100 -327.12254 -327.12254 1.465214 7.9617879 -2.8673601 -0.69878575 -327.12254 0 1069200 -327.12255 -327.12255 -2.1227548 0.72215745 -2.8108442 -4.2795775 -327.12255 0 1069300 -327.12255 -327.12255 -0.0012626979 0.061851512 -0.11742204 0.051782437 -327.12255 0 1069400 -327.12255 -327.12255 -0.0018827474 0.0018514594 -0.031414343 0.023914641 -327.12255 0 1069420 -327.12255 -327.12255 -0.01286011 0.015530072 -0.044377082 -0.009733321 -327.12255 0 Loop time of 0.500401 on 1 procs for 356 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.122463959 -327.122547714 -327.122547714 Force two-norm initial, final = 0.331836 6.27462e-05 Force max component initial, final = 0.252156 5.53106e-05 Final line search alpha, max atom move = 1 5.53106e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42356 | 0.42356 | 0.42356 | 0.0 | 84.64 Neigh | 0.013732 | 0.013732 | 0.013732 | 0.0 | 2.74 Comm | 0.016403 | 0.016403 | 0.016403 | 0.0 | 3.28 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.14 Other | | 0.04592 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 1069420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069420 -327.08504 -327.08504 78.755384 150.04535 -166.95332 253.17413 -327.08504 0 1069500 -327.08554 -327.08554 -0.67210109 3.8085709 -0.47998286 -5.3448913 -327.08554 0 1069600 -327.08554 -327.08554 -1.6146948 -1.0831882 -0.098132292 -3.662764 -327.08554 0 1069700 -327.08555 -327.08555 -1.0125004 -3.4010792 0.29644339 0.0671346 -327.08555 0 1069800 -327.08555 -327.08555 0.0083299624 0.029403537 0.0089375585 -0.013351208 -327.08555 0 1069900 -327.08555 -327.08555 -0.052190817 -0.049183983 -0.040825896 -0.066562571 -327.08555 0 1070000 -327.08555 -327.08555 -0.00017499846 -0.00038706643 6.925237e-05 -0.00020718131 -327.08555 0 1070100 -327.08555 -327.08555 -2.1098554e-08 -5.516283e-07 -8.4136272e-10 4.89174e-07 -327.08555 0 1070157 -327.08555 -327.08555 3.1090887e-06 2.5501457e-06 3.5067001e-06 3.2704204e-06 -327.08555 0 Loop time of 1.02471 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.085044649 -327.085547699 -327.085547699 Force two-norm initial, final = 0.432836 6.82187e-09 Force max component initial, final = 0.315505 4.37091e-09 Final line search alpha, max atom move = 1 4.37091e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87626 | 0.87626 | 0.87626 | 0.0 | 85.51 Neigh | 0.018988 | 0.018988 | 0.018988 | 0.0 | 1.85 Comm | 0.032992 | 0.032992 | 0.032992 | 0.0 | 3.22 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.0014138 | 0.0014138 | 0.0014138 | 0.0 | 0.14 Other | | 0.09483 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 1070157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070157 -327.00842 -327.00842 109.18105 -9.1184002 -141.43982 478.10138 -327.00842 0 1070200 -327.01016 -327.01016 3.1665878 3.7298559 13.808844 -8.0389367 -327.01016 0 1070300 -327.01026 -327.01026 -0.33082081 -1.1514846 -0.0030637124 0.16208588 -327.01026 0 1070400 -327.01026 -327.01026 -0.24065979 0.37822722 -0.70003389 -0.40017269 -327.01026 0 1070500 -327.01026 -327.01026 -0.13096516 -0.038702612 0.2106939 -0.56488677 -327.01026 0 1070600 -327.01026 -327.01026 0.0012810212 -0.01891601 0.020329246 0.002429828 -327.01026 0 1070700 -327.01026 -327.01026 3.3484353e-06 -8.290973e-06 -6.1284549e-06 2.4464734e-05 -327.01026 0 1070776 -327.01026 -327.01026 1.4369038e-06 2.6284931e-07 -8.2159197e-06 1.2263782e-05 -327.01026 0 Loop time of 0.907634 on 1 procs for 619 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 = -327.008415155 -327.010261771 -327.010261771 Force two-norm initial, final = 0.649252 1.85242e-08 Force max component initial, final = 0.595857 1.52832e-08 Final line search alpha, max atom move = 1 1.52832e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74136 | 0.74136 | 0.74136 | 0.0 | 81.68 Neigh | 0.052104 | 0.052104 | 0.052104 | 0.0 | 5.74 Comm | 0.031105 | 0.031105 | 0.031105 | 0.0 | 3.43 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0011959 | 0.0011959 | 0.0011959 | 0.0 | 0.13 Other | | 0.08165 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070776 -326.89998 -326.89998 163.10772 -139.13384 -86.053562 714.51056 -326.89998 0 1070800 -326.90312 -326.90312 -20.688983 -29.1287 -6.3505679 -26.587681 -326.90312 0 1070900 -326.90351 -326.90351 0.576601 -0.23050429 0.5053038 1.4550035 -326.90351 0 1071000 -326.90351 -326.90351 -0.18924317 -0.91610474 -0.41989964 0.76827487 -326.90351 0 1071100 -326.90351 -326.90351 -0.86599519 -1.3349181 -0.6300301 -0.63303739 -326.90351 0 1071200 -326.90351 -326.90351 0.027092445 0.023631083 0.0051849817 0.05246127 -326.90351 0 1071300 -326.90351 -326.90351 0.00034759797 0.0020283386 -0.00055836245 -0.00042718229 -326.90351 0 1071400 -326.90351 -326.90351 2.2751179e-05 7.6749875e-05 -7.6602242e-06 -8.3611222e-07 -326.90351 0 1071419 -326.90351 -326.90351 -2.1556349e-05 -3.963501e-05 2.5252838e-05 -5.0286875e-05 -326.90351 0 Loop time of 0.925552 on 1 procs for 643 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 = -326.899979068 -326.903513992 -326.903513992 Force two-norm initial, final = 0.953351 8.60062e-08 Force max component initial, final = 0.890641 6.26736e-08 Final line search alpha, max atom move = 1 6.26736e-08 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76596 | 0.76596 | 0.76596 | 0.0 | 82.76 Neigh | 0.044126 | 0.044126 | 0.044126 | 0.0 | 4.77 Comm | 0.031241 | 0.031241 | 0.031241 | 0.0 | 3.38 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.13 Other | | 0.08282 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071419 -326.77065 -326.77065 182.81889 -257.40039 -81.798031 887.6551 -326.77065 0 1071500 -326.77604 -326.77604 19.03348 14.040728 52.992512 -9.9328013 -326.77604 0 1071600 -326.77614 -326.77614 2.2979218 4.9448084 -4.1706613 6.1196183 -326.77614 0 1071700 -326.77614 -326.77614 -0.016538956 0.97274221 -0.61021478 -0.4121443 -326.77614 0 1071800 -326.77614 -326.77614 0.0090349061 0.007553529 0.003828088 0.015723101 -326.77614 0 1071859 -326.77614 -326.77614 -0.0011824503 0.00051625769 -0.0017688248 -0.0022947837 -326.77614 0 Loop time of 0.681189 on 1 procs for 440 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.770649553 -326.776141911 -326.776141911 Force two-norm initial, final = 1.20371 1.24119e-05 Force max component initial, final = 1.10666 2.86047e-06 Final line search alpha, max atom move = 1 2.86047e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52466 | 0.52466 | 0.52466 | 0.0 | 77.02 Neigh | 0.073434 | 0.073434 | 0.073434 | 0.0 | 10.78 Comm | 0.02504 | 0.02504 | 0.02504 | 0.0 | 3.68 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.12 Other | | 0.05709 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071859 -326.63046 -326.63046 239.29298 -288.86103 -36.883096 1043.6231 -326.63046 0 1071900 -326.63698 -326.63698 -26.630462 -12.766186 -41.03901 -26.086191 -326.63698 0 1072000 -326.63741 -326.63741 -1.5688072 1.340657 -1.8824804 -4.1645981 -326.63741 0 1072100 -326.63741 -326.63741 0.4184175 -1.8419773 2.5904434 0.50678643 -326.63741 0 1072200 -326.63741 -326.63741 0.04066345 0.14609357 0.53326185 -0.55736507 -326.63741 0 1072300 -326.63741 -326.63741 0.08643794 -0.19608756 -0.11444203 0.5698434 -326.63741 0 1072400 -326.63741 -326.63741 0.02048105 0.037276585 0.030857155 -0.0066905888 -326.63741 0 1072482 -326.63741 -326.63741 0.00088129146 0.0026015947 0.003077268 -0.0030349883 -326.63741 0 Loop time of 0.922944 on 1 procs for 623 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.63045813 -326.63741247 -326.63741247 Force two-norm initial, final = 1.40163 1.20638e-05 Force max component initial, final = 1.30142 3.83835e-06 Final line search alpha, max atom move = 1 3.83835e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75098 | 0.75098 | 0.75098 | 0.0 | 81.37 Neigh | 0.054146 | 0.054146 | 0.054146 | 0.0 | 5.87 Comm | 0.034943 | 0.034943 | 0.034943 | 0.0 | 3.79 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.0015006 | 0.0015006 | 0.0015006 | 0.0 | 0.16 Other | | 0.08117 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072482 -326.48863 -326.48863 247.19332 -323.32394 -15.207079 1080.111 -326.48863 0 1072500 -326.4947 -326.4947 0.10291203 -37.356146 38.914094 -1.2492113 -326.4947 0 1072600 -326.49559 -326.49559 -10.952941 1.7725718 -10.768927 -23.862469 -326.49559 0 1072700 -326.49561 -326.49561 3.0906039 5.6048109 -1.4268012 5.0938019 -326.49561 0 1072800 -326.49561 -326.49561 0.24371159 0.45493057 0.3980589 -0.12185469 -326.49561 0 1072900 -326.49561 -326.49561 0.027842474 0.050321151 0.26088401 -0.22767774 -326.49561 0 1072918 -326.49561 -326.49561 0.0026971647 -0.00081720661 0.0091624322 -0.00025373155 -326.49561 0 Loop time of 0.694418 on 1 procs for 436 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.488628412 -326.495612367 -326.495612367 Force two-norm initial, final = 1.45754 1.77474e-05 Force max component initial, final = 1.34734 1.14318e-05 Final line search alpha, max atom move = 1 1.14318e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52201 | 0.52201 | 0.52201 | 0.0 | 75.17 Neigh | 0.087968 | 0.087968 | 0.087968 | 0.0 | 12.67 Comm | 0.02625 | 0.02625 | 0.02625 | 0.0 | 3.78 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.12 Other | | 0.05721 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 126 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072918 -326.55133 -326.55133 -94.765935 -3.3031008 125.93596 -406.93066 -326.55133 0 1073000 -326.55236 -326.55236 -11.880838 4.0006886 -25.965176 -13.678025 -326.55236 0 1073100 -326.55237 -326.55237 -0.62567872 -1.3422048 0.29505094 -0.82988225 -326.55237 0 1073200 -326.55237 -326.55237 -0.49574093 0.29174573 -1.7729793 -0.0059892078 -326.55237 0 1073300 -326.55237 -326.55237 -0.10603347 -0.16366799 -0.065921998 -0.088510442 -326.55237 0 1073400 -326.55237 -326.55237 -0.0010308385 -0.00070744393 -0.0027444336 0.00035936195 -326.55237 0 1073500 -326.55237 -326.55237 -0.0036094956 -0.0024768471 -0.0039923208 -0.0043593187 -326.55237 0 1073526 -326.55237 -326.55237 -0.002797054 -0.00031998779 -0.0046668231 -0.003404351 -326.55237 0 Loop time of 0.88885 on 1 procs for 608 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 = -326.551326795 -326.552371001 -326.552371001 Force two-norm initial, final = 0.550121 7.26437e-06 Force max component initial, final = 0.507757 5.82206e-06 Final line search alpha, max atom move = 1 5.82206e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72622 | 0.72622 | 0.72622 | 0.0 | 81.70 Neigh | 0.051572 | 0.051572 | 0.051572 | 0.0 | 5.80 Comm | 0.03044 | 0.03044 | 0.03044 | 0.0 | 3.42 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.13 Other | | 0.07928 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073526 -326.41396 -326.41396 231.81407 -340.26682 24.199677 1011.5094 -326.41396 0 1073600 -326.41994 -326.41994 4.7664389 1.6617227 0.73031856 11.907276 -326.41994 0 1073700 -326.42002 -326.42002 -0.86575016 -1.4892049 -2.5408101 1.4327646 -326.42002 0 1073800 -326.42002 -326.42002 -1.4919554 0.12630994 -1.2369513 -3.3652249 -326.42002 0 1073900 -326.42002 -326.42002 -0.043300432 -0.206554 -0.21754241 0.29419511 -326.42002 0 1074000 -326.42002 -326.42002 -0.0072200164 -0.00574 -0.0077589558 -0.0081610933 -326.42002 0 1074100 -326.42002 -326.42002 -0.00023203971 -0.00073036095 0.001293096 -0.0012588542 -326.42002 0 1074118 -326.42002 -326.42002 -0.00010030371 -0.00021035016 -0.0001094558 1.8894822e-05 -326.42002 0 Loop time of 0.887443 on 1 procs for 592 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.413964782 -326.42002343 -326.42002343 Force two-norm initial, final = 1.37845 9.57312e-07 Force max component initial, final = 1.26198 2.78848e-07 Final line search alpha, max atom move = 1 2.78848e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70718 | 0.70718 | 0.70718 | 0.0 | 79.69 Neigh | 0.070194 | 0.070194 | 0.070194 | 0.0 | 7.91 Comm | 0.031409 | 0.031409 | 0.031409 | 0.0 | 3.54 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.0011413 | 0.0011413 | 0.0011413 | 0.0 | 0.13 Other | | 0.07736 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 101 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074118 -326.29139 -326.29139 218.20612 -326.28483 31.371182 949.53201 -326.29139 0 1074200 -326.29656 -326.29656 -13.889313 -19.229189 -23.817141 1.3783913 -326.29656 0 1074300 -326.29662 -326.29662 -0.31257658 -0.024954025 2.3688087 -3.2815845 -326.29662 0 1074400 -326.29662 -326.29662 -0.017132988 0.68805817 -0.2060716 -0.53338553 -326.29662 0 1074500 -326.29662 -326.29662 -0.096389893 0.045683051 -0.21474134 -0.12011139 -326.29662 0 1074575 -326.29662 -326.29662 -0.0095194201 -0.0081243757 -0.013586436 -0.0068474488 -326.29662 0 Loop time of 0.691749 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.291388233 -326.296623058 -326.296623058 Force two-norm initial, final = 1.29639 3.37639e-05 Force max component initial, final = 1.18499 1.69587e-05 Final line search alpha, max atom move = 1 1.69587e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54662 | 0.54662 | 0.54662 | 0.0 | 79.02 Neigh | 0.059814 | 0.059814 | 0.059814 | 0.0 | 8.65 Comm | 0.024697 | 0.024697 | 0.024697 | 0.0 | 3.57 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.13 Other | | 0.05963 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074575 -326.18342 -326.18342 177.28416 -326.16565 20.420299 837.59784 -326.18342 0 1074600 -326.18708 -326.18708 38.190275 37.446097 28.986498 48.13823 -326.18708 0 1074700 -326.18743 -326.18743 -9.7237488 -14.804063 4.6555471 -19.02273 -326.18743 0 1074800 -326.18744 -326.18744 -0.55641852 -1.4857224 -0.91062191 0.72708878 -326.18744 0 1074900 -326.18744 -326.18744 0.06306166 1.436043 1.0479428 -2.2948008 -326.18744 0 1075000 -326.18744 -326.18744 0.092188183 0.061547635 0.15865622 0.056360696 -326.18744 0 1075100 -326.18744 -326.18744 0.0048568409 -0.0017824811 0.019882172 -0.0035291681 -326.18744 0 1075132 -326.18744 -326.18744 0.0047086416 -0.00048839055 0.0081595517 0.0064547637 -326.18744 0 Loop time of 0.832938 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.183418218 -326.187442783 -326.187442783 Force two-norm initial, final = 1.15889 1.37007e-05 Force max component initial, final = 1.04558 1.01873e-05 Final line search alpha, max atom move = 1 1.01873e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66761 | 0.66761 | 0.66761 | 0.0 | 80.15 Neigh | 0.062167 | 0.062167 | 0.062167 | 0.0 | 7.46 Comm | 0.029156 | 0.029156 | 0.029156 | 0.0 | 3.50 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.13 Other | | 0.07275 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 89 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075132 -326.09404 -326.09404 144.59474 -283.57471 16.534328 700.82461 -326.09404 0 1075200 -326.09675 -326.09675 -3.5456474 -12.485864 -4.5795799 6.4285016 -326.09675 0 1075300 -326.09682 -326.09682 -0.35855211 0.91333752 -0.94857601 -1.0404178 -326.09682 0 1075400 -326.09683 -326.09683 -0.097707612 0.052762814 -1.0252034 0.6793178 -326.09683 0 1075500 -326.09683 -326.09683 -0.35124742 -0.49321333 -0.21781642 -0.34271252 -326.09683 0 1075576 -326.09683 -326.09683 0.0073898484 -0.023580324 0.03565019 0.010099679 -326.09683 0 Loop time of 0.675795 on 1 procs for 444 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.094039708 -326.096825385 -326.096825385 Force two-norm initial, final = 0.974049 6.12897e-05 Force max component initial, final = 0.875048 4.45187e-05 Final line search alpha, max atom move = 1 4.45187e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53186 | 0.53186 | 0.53186 | 0.0 | 78.70 Neigh | 0.061608 | 0.061608 | 0.061608 | 0.0 | 9.12 Comm | 0.023984 | 0.023984 | 0.023984 | 0.0 | 3.55 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.13 Other | | 0.05738 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075576 -326.02466 -326.02466 125.97662 -196.85078 24.157913 550.62273 -326.02466 0 1075600 -326.02623 -326.02623 -3.3470195 2.7414702 55.68456 -68.467089 -326.02623 0 1075700 -326.02637 -326.02637 14.528295 10.646999 8.3218853 24.615999 -326.02637 0 1075800 -326.02637 -326.02637 0.18750897 -1.0113127 0.68669143 0.88714813 -326.02637 0 1075900 -326.02637 -326.02637 -0.054883782 -1.2986941 -0.50375133 1.637794 -326.02637 0 1076000 -326.02637 -326.02637 -0.023567617 -0.023970061 -0.018780474 -0.027952318 -326.02637 0 1076100 -326.02637 -326.02637 3.019981e-05 -8.732204e-06 1.2491494e-05 8.684014e-05 -326.02637 0 1076200 -326.02637 -326.02637 -1.8386238e-07 3.0302044e-07 -3.8009559e-07 -4.74512e-07 -326.02637 0 1076300 -326.02637 -326.02637 6.2567425e-08 6.0776495e-08 6.0953007e-08 6.5972773e-08 -326.02637 0 1076377 -326.02637 -326.02637 1.9945528e-08 2.1381042e-08 2.0874792e-08 1.758075e-08 -326.02637 0 Loop time of 1.16227 on 1 procs for 801 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 = -326.024663951 -326.02637446 -326.02637446 Force two-norm initial, final = 0.754371 4.67613e-11 Force max component initial, final = 0.687639 2.67085e-11 Final line search alpha, max atom move = 1 2.67085e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95803 | 0.95803 | 0.95803 | 0.0 | 82.43 Neigh | 0.059925 | 0.059925 | 0.059925 | 0.0 | 5.16 Comm | 0.038963 | 0.038963 | 0.038963 | 0.0 | 3.35 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0015354 | 0.0015354 | 0.0015354 | 0.0 | 0.13 Other | | 0.1036 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076377 -325.97662 -325.97662 87.772766 -134.46236 17.852079 379.92858 -325.97662 0 1076400 -325.97736 -325.97736 52.907281 -3.9737899 43.200278 119.49535 -325.97736 0 1076500 -325.97743 -325.97743 -0.091424539 -0.39374033 -0.14994353 0.26941024 -325.97743 0 1076600 -325.97743 -325.97743 -0.39444076 -0.72544595 0.14582397 -0.6037003 -325.97743 0 1076700 -325.97743 -325.97743 -0.0026054136 -0.0042248854 -0.0022320522 -0.0013593032 -325.97743 0 1076761 -325.97743 -325.97743 3.3994769e-05 9.6175238e-05 5.763924e-06 4.5143849e-08 -325.97743 0 Loop time of 0.560005 on 1 procs for 384 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.976617663 -325.977433898 -325.977433898 Force two-norm initial, final = 0.519934 1.95467e-07 Force max component initial, final = 0.474548 1.20149e-07 Final line search alpha, max atom move = 1 1.20149e-07 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45992 | 0.45992 | 0.45992 | 0.0 | 82.13 Neigh | 0.030613 | 0.030613 | 0.030613 | 0.0 | 5.47 Comm | 0.01896 | 0.01896 | 0.01896 | 0.0 | 3.39 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.13 Other | | 0.04964 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 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 : 1076761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076761 -325.95138 -325.95138 12.532305 -93.330984 -15.845395 146.77329 -325.95138 0 1076800 -325.95157 -325.95157 -2.9725616 -1.5465521 -0.21269839 -7.1584344 -325.95157 0 1076900 -325.95158 -325.95158 -1.5067967 -0.75708309 -2.3287938 -1.434513 -325.95158 0 1077000 -325.95158 -325.95158 0.72855542 0.77098386 -0.86562017 2.2803026 -325.95158 0 1077100 -325.95158 -325.95158 -0.15765389 0.25434438 -0.23755789 -0.48974817 -325.95158 0 1077200 -325.95158 -325.95158 0.038741189 -0.15695453 -0.14710777 0.42028587 -325.95158 0 1077300 -325.95158 -325.95158 -0.11522062 -0.43600302 -0.13663972 0.22698089 -325.95158 0 1077400 -325.95158 -325.95158 0.21122517 0.56335487 0.22968099 -0.15936033 -325.95158 0 1077500 -325.95158 -325.95158 -0.023361615 -0.01742502 -0.0056532828 -0.047006542 -325.95158 0 1077600 -325.95158 -325.95158 -0.0098164403 -0.024617957 -0.040252643 0.035421279 -325.95158 0 1077700 -325.95158 -325.95158 -0.0080943263 -0.0095875695 -0.011128128 -0.0035672813 -325.95158 0 1077800 -325.95158 -325.95158 -7.1047518e-05 -7.3431841e-05 -0.00013556298 -4.147737e-06 -325.95158 0 1077856 -325.95158 -325.95158 6.0991322e-07 1.5670051e-07 -2.3069487e-06 3.9799879e-06 -325.95158 0 Loop time of 1.53243 on 1 procs for 1095 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.951376695 -325.951579245 -325.951579245 Force two-norm initial, final = 0.227824 6.78824e-08 Force max component initial, final = 0.183348 1.66069e-08 Final line search alpha, max atom move = 1 1.66069e-08 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3146 | 1.3146 | 1.3146 | 0.0 | 85.78 Neigh | 0.025293 | 0.025293 | 0.025293 | 0.0 | 1.65 Comm | 0.048594 | 0.048594 | 0.048594 | 0.0 | 3.17 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.02 Modify | 0.0021133 | 0.0021133 | 0.0021133 | 0.0 | 0.14 Other | | 0.1416 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 36 Dangerous builds = 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 : 1077856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077856 -325.94933 -325.94933 -29.438499 -26.495724 -25.179404 -36.640369 -325.94933 0 1077900 -325.94933 -325.94933 -0.10049117 0.04287916 -0.11830767 -0.226045 -325.94933 0 1078000 -325.94933 -325.94933 -0.027462857 -0.20211587 -0.0052922374 0.12501954 -325.94933 0 1078100 -325.94933 -325.94933 -0.004386621 -0.027313728 0.0021240842 0.012029781 -325.94933 0 1078159 -325.94933 -325.94933 0.015753601 0.016141625 0.037989131 -0.0068699543 -325.94933 0 Loop time of 0.421221 on 1 procs for 303 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 = -325.949325439 -325.949334043 -325.949334043 Force two-norm initial, final = 0.0661816 5.268e-05 Force max component initial, final = 0.0457721 4.7456e-05 Final line search alpha, max atom move = 1 4.7456e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36233 | 0.36233 | 0.36233 | 0.0 | 86.02 Neigh | 0.0055575 | 0.0055575 | 0.0055575 | 0.0 | 1.32 Comm | 0.013457 | 0.013457 | 0.013457 | 0.0 | 3.19 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.14 Other | | 0.03921 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078159 -325.97018 -325.97018 -36.206289 64.309582 -8.6326234 -164.29583 -325.97018 0 1078200 -325.97034 -325.97034 -2.699569 -4.3596849 1.1585942 -4.8976162 -325.97034 0 1078300 -325.97035 -325.97035 -0.91731623 -0.42648783 -0.15192574 -2.1735351 -325.97035 0 1078400 -325.97035 -325.97035 1.4684395 2.3077433 1.5949968 0.50257839 -325.97035 0 1078500 -325.97035 -325.97035 0.071613737 0.61412521 0.44537478 -0.84465878 -325.97035 0 1078600 -325.97035 -325.97035 0.086945619 -0.28303193 0.38323301 0.16063578 -325.97035 0 1078700 -325.97035 -325.97035 0.0587956 0.13848554 -0.022345747 0.060247009 -325.97035 0 1078800 -325.97035 -325.97035 0.13697784 0.0099640946 0.19903586 0.20193357 -325.97035 0 1078900 -325.97035 -325.97035 0.00064475726 -0.0016212252 0.0021703307 0.0013851663 -325.97035 0 1079000 -325.97035 -325.97035 8.4711403e-06 1.4325397e-05 3.5374199e-06 7.5506043e-06 -325.97035 0 1079007 -325.97035 -325.97035 -6.7781775e-06 -2.3528749e-06 -2.2547064e-05 4.5654068e-06 -325.97035 0 Loop time of 1.19129 on 1 procs for 848 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 = -325.970180717 -325.970352046 -325.970352046 Force two-norm initial, final = 0.228236 6.37807e-08 Force max component initial, final = 0.205236 2.81646e-08 Final line search alpha, max atom move = 1 2.81646e-08 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0197 | 1.0197 | 1.0197 | 0.0 | 85.60 Neigh | 0.02091 | 0.02091 | 0.02091 | 0.0 | 1.76 Comm | 0.038183 | 0.038183 | 0.038183 | 0.0 | 3.21 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0017099 | 0.0017099 | 0.0017099 | 0.0 | 0.14 Other | | 0.1105 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 1079007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079007 -326.0138 -326.0138 -42.116096 168.20562 -7.7728549 -286.78105 -326.0138 0 1079100 -326.01438 -326.01438 -0.09284104 4.0202455 -2.8862973 -1.4124713 -326.01438 0 1079200 -326.01438 -326.01438 -1.4799178 -0.87301644 -2.9417475 -0.62498955 -326.01438 0 1079300 -326.01438 -326.01438 0.26142273 -0.20692187 0.38065693 0.61053314 -326.01438 0 1079400 -326.01438 -326.01438 -0.082746549 0.029601608 0.28406002 -0.56190127 -326.01438 0 1079500 -326.01438 -326.01438 -0.00026213319 0.00025953907 -0.00087539556 -0.00017054306 -326.01438 0 1079559 -326.01438 -326.01438 1.8708887e-05 9.0146532e-05 -5.571537e-05 2.1695501e-05 -326.01438 0 Loop time of 0.799803 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.013803723 -326.014377519 -326.014377519 Force two-norm initial, final = 0.429925 1.97213e-07 Force max component initial, final = 0.358225 1.12587e-07 Final line search alpha, max atom move = 1 1.12587e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66079 | 0.66079 | 0.66079 | 0.0 | 82.62 Neigh | 0.039321 | 0.039321 | 0.039321 | 0.0 | 4.92 Comm | 0.026866 | 0.026866 | 0.026866 | 0.0 | 3.36 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.13 Other | | 0.07161 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 56 Dangerous builds = 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 : 1079559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079559 -326.07954 -326.07954 -80.188314 225.19625 -14.397342 -451.36385 -326.07954 0 1079600 -326.08084 -326.08084 12.965921 51.871369 -23.084704 10.111098 -326.08084 0 1079700 -326.08091 -326.08091 0.048975001 -2.0926533 1.4987165 0.74086185 -326.08091 0 1079800 -326.08091 -326.08091 -1.2212377 -1.531573 -1.2146178 -0.91752241 -326.08091 0 1079900 -326.08091 -326.08091 0.19725149 0.43969289 0.41033931 -0.25827775 -326.08091 0 1080000 -326.08091 -326.08091 0.01270706 0.0055217177 -0.10650287 0.13910233 -326.08091 0 1080100 -326.08091 -326.08091 0.0039776607 0.0053063568 0.0026935284 0.0039330969 -326.08091 0 1080136 -326.08091 -326.08091 1.1468894e-05 2.6323011e-06 -2.6510047e-05 5.8284429e-05 -326.08091 0 Loop time of 0.839909 on 1 procs for 577 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.079535336 -326.08091129 -326.08091129 Force two-norm initial, final = 0.651935 2.91586e-07 Force max component initial, final = 0.563771 7.28042e-08 Final line search alpha, max atom move = 1 7.28042e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69346 | 0.69346 | 0.69346 | 0.0 | 82.56 Neigh | 0.04213 | 0.04213 | 0.04213 | 0.0 | 5.02 Comm | 0.028285 | 0.028285 | 0.028285 | 0.0 | 3.37 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.13 Other | | 0.07476 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 60 Dangerous builds = 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 : 1080136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080136 -326.16598 -326.16598 -131.50006 265.09961 -15.351391 -644.24839 -326.16598 0 1080200 -326.1684 -326.1684 10.883909 2.1744455 15.661121 14.816159 -326.1684 0 1080300 -326.16849 -326.16849 1.8563814 2.2874429 1.7777506 1.5039507 -326.16849 0 1080400 -326.16849 -326.16849 -0.0045845096 -0.36656162 0.35872715 -0.0059190603 -326.16849 0 1080500 -326.16849 -326.16849 0.041583599 -0.060779974 -0.026194103 0.21172487 -326.16849 0 1080600 -326.16849 -326.16849 0.3841045 0.38442804 0.49026303 0.27762242 -326.16849 0 1080700 -326.16849 -326.16849 -0.08741079 -0.12657949 -0.13163168 -0.0040211935 -326.16849 0 1080800 -326.16849 -326.16849 0.067078848 0.25323693 0.10564206 -0.15764245 -326.16849 0 1080900 -326.16849 -326.16849 0.019547095 0.026716646 0.020282005 0.011642634 -326.16849 0 1081000 -326.16849 -326.16849 -0.0079590643 0.005550233 -0.015207831 -0.014219595 -326.16849 0 1081100 -326.16849 -326.16849 -0.00099934902 -0.0055968937 -0.0112323 0.013831147 -326.16849 0 1081200 -326.16849 -326.16849 0.0001443141 0.0019030815 0.0018743416 -0.0033444808 -326.16849 0 1081300 -326.16849 -326.16849 6.3650977e-08 5.7884413e-08 2.9502797e-08 1.0356572e-07 -326.16849 0 1081385 -326.16849 -326.16849 1.6531303e-08 1.1892314e-07 -9.4415479e-08 2.5086246e-08 -326.16849 0 Loop time of 1.78472 on 1 procs for 1249 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 = -326.16598217 -326.168490805 -326.168490805 Force two-norm initial, final = 0.897239 1.98253e-10 Force max component initial, final = 0.804593 1.48472e-10 Final line search alpha, max atom move = 1 1.48472e-10 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4986 | 1.4986 | 1.4986 | 0.0 | 83.97 Neigh | 0.062797 | 0.062797 | 0.062797 | 0.0 | 3.52 Comm | 0.058882 | 0.058882 | 0.058882 | 0.0 | 3.30 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.02 Modify | 0.0023623 | 0.0023623 | 0.0023623 | 0.0 | 0.13 Other | | 0.1618 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081385 -326.27127 -326.27127 -195.25027 303.90972 -69.37116 -820.28938 -326.27127 0 1081400 -326.27449 -326.27449 -2.3880597 -111.19295 -10.668621 114.69739 -326.27449 0 1081500 -326.27526 -326.27526 1.448718 35.475949 -18.287434 -12.842361 -326.27526 0 1081600 -326.27531 -326.27531 -0.030281148 1.9716781 -0.39693486 -1.6655867 -326.27531 0 1081700 -326.27531 -326.27531 0.58863203 0.88414253 -1.6752289 2.5569824 -326.27531 0 1081800 -326.27531 -326.27531 0.087704226 0.067593443 0.098312421 0.097206813 -326.27531 0 1081900 -326.27531 -326.27531 -0.085792329 -0.15072503 -0.097321256 -0.0093307005 -326.27531 0 1082000 -326.27531 -326.27531 0.020151368 0.05057056 0.043019992 -0.033136449 -326.27531 0 1082085 -326.27531 -326.27531 -0.0024030427 0.0031104929 -0.00026209916 -0.010057522 -326.27531 0 Loop time of 1.09078 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 = -326.27126607 -326.275308233 -326.275308233 Force two-norm initial, final = 1.12799 1.37035e-05 Force max component initial, final = 1.02426 1.25592e-05 Final line search alpha, max atom move = 1 1.25592e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84801 | 0.84801 | 0.84801 | 0.0 | 77.74 Neigh | 0.11058 | 0.11058 | 0.11058 | 0.0 | 10.14 Comm | 0.039518 | 0.039518 | 0.039518 | 0.0 | 3.62 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0013256 | 0.0013256 | 0.0013256 | 0.0 | 0.12 Other | | 0.09112 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 159 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082085 -326.39287 -326.39287 -168.40873 351.27261 -29.610463 -826.88833 -326.39287 0 1082100 -326.39659 -326.39659 -63.985795 -119.2949 -19.323238 -53.339246 -326.39659 0 1082200 -326.3974 -326.3974 5.7896591 5.6095401 7.7373944 4.0220428 -326.3974 0 1082300 -326.39743 -326.39743 1.6566826 4.8670798 -2.4858091 2.5887773 -326.39743 0 1082400 -326.39743 -326.39743 1.2463012 -0.44488358 0.93790244 3.2458846 -326.39743 0 1082500 -326.39743 -326.39743 0.01019756 -0.021365489 0.068648387 -0.016690217 -326.39743 0 1082518 -326.39743 -326.39743 0.050344866 0.050776888 0.036926091 0.063331621 -326.39743 0 Loop time of 0.661598 on 1 procs for 433 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.39286609 -326.397431715 -326.397431715 Force two-norm initial, final = 1.16087 0.000136867 Force max component initial, final = 1.03219 7.90659e-05 Final line search alpha, max atom move = 1 7.90659e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52028 | 0.52028 | 0.52028 | 0.0 | 78.64 Neigh | 0.059842 | 0.059842 | 0.059842 | 0.0 | 9.05 Comm | 0.02386 | 0.02386 | 0.02386 | 0.0 | 3.61 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.13 Other | | 0.05658 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082518 -326.52443 -326.52443 -182.66102 362.80629 -23.260355 -887.52899 -326.52443 0 1082600 -326.52977 -326.52977 52.496505 -22.313738 117.9184 61.884854 -326.52977 0 1082700 -326.52988 -326.52988 1.026124 -3.0665599 13.87417 -7.729238 -326.52988 0 1082800 -326.52988 -326.52988 -0.15085109 1.4918884 -1.9116751 -0.032766534 -326.52988 0 1082900 -326.52989 -326.52989 0.036104889 -0.31447933 0.38251898 0.040275009 -326.52989 0 1083000 -326.52989 -326.52989 -0.34849245 -0.49776884 -0.51377506 -0.033933457 -326.52989 0 1083100 -326.52989 -326.52989 -0.016144398 -0.0069382105 -0.015498744 -0.025996239 -326.52989 0 1083191 -326.52989 -326.52989 0.00027634467 0.0036467814 -0.0048164875 0.00199874 -326.52989 0 Loop time of 1.01913 on 1 procs for 673 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 = -326.524433437 -326.529886651 -326.529886651 Force two-norm initial, final = 1.23924 8.07262e-06 Force max component initial, final = 1.10763 6.00978e-06 Final line search alpha, max atom move = 1 6.00978e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80782 | 0.80782 | 0.80782 | 0.0 | 79.27 Neigh | 0.086353 | 0.086353 | 0.086353 | 0.0 | 8.47 Comm | 0.036135 | 0.036135 | 0.036135 | 0.0 | 3.55 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0012891 | 0.0012891 | 0.0012891 | 0.0 | 0.13 Other | | 0.08733 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 124 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083191 -326.66046 -326.66046 -186.49329 355.5767 -11.513244 -903.54334 -326.66046 0 1083200 -326.66442 -326.66442 -213.37428 -16.832679 -374.02539 -249.26478 -326.66442 0 1083300 -326.66612 -326.66612 0.93783633 -1.5182455 -14.953846 19.285601 -326.66612 0 1083400 -326.66615 -326.66615 0.47190163 -0.82307007 2.301324 -0.062548997 -326.66615 0 1083500 -326.66616 -326.66616 0.25839227 -0.79706534 1.2959425 0.27629961 -326.66616 0 1083600 -326.66616 -326.66616 0.39467914 1.0601364 0.18528959 -0.061388598 -326.66616 0 1083700 -326.66616 -326.66616 -0.05373642 0.067459508 0.033518451 -0.26218722 -326.66616 0 1083800 -326.66616 -326.66616 0.0025100964 -0.0091206724 -0.005744566 0.022395528 -326.66616 0 1083899 -326.66616 -326.66616 0.00021043817 -0.0022197639 -0.0027359983 0.0055870767 -326.66616 0 Loop time of 1.06215 on 1 procs for 708 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 = -326.660462375 -326.666155698 -326.666155698 Force two-norm initial, final = 1.25546 9.46864e-06 Force max component initial, final = 1.1273 6.97186e-06 Final line search alpha, max atom move = 1 6.97186e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85268 | 0.85268 | 0.85268 | 0.0 | 80.28 Neigh | 0.07939 | 0.07939 | 0.07939 | 0.0 | 7.47 Comm | 0.036932 | 0.036932 | 0.036932 | 0.0 | 3.48 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0014062 | 0.0014062 | 0.0014062 | 0.0 | 0.13 Other | | 0.09153 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083899 -326.79262 -326.79262 -245.26731 222.55825 3.629901 -961.99008 -326.79262 0 1083900 -326.79297 -326.79297 145.70629 209.78635 132.84301 94.489527 -326.79297 0 1084000 -326.79854 -326.79854 -16.267846 -52.659547 -16.291914 20.147924 -326.79854 0 1084100 -326.79856 -326.79856 -2.2540465 -0.98948231 -2.3357386 -3.4369186 -326.79856 0 1084200 -326.79856 -326.79856 -0.18657457 0.37520218 0.88216623 -1.8170921 -326.79856 0 1084300 -326.79857 -326.79857 -1.1269564 -2.267148 -0.28001405 -0.83370714 -326.79857 0 1084400 -326.79857 -326.79857 -0.026036767 0.012534343 -0.050981528 -0.039663116 -326.79857 0 1084500 -326.79857 -326.79857 -0.00045836294 -0.00035278028 -0.00079937946 -0.00022292908 -326.79857 0 1084514 -326.79857 -326.79857 -0.00015762806 -0.0002368291 -0.00018550118 -5.0553905e-05 -326.79857 0 Loop time of 0.92916 on 1 procs for 615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.792622494 -326.798565372 -326.798565372 Force two-norm initial, final = 1.27415 6.16087e-07 Force max component initial, final = 1.19993 2.95257e-07 Final line search alpha, max atom move = 1 2.95257e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74105 | 0.74105 | 0.74105 | 0.0 | 79.75 Neigh | 0.073866 | 0.073866 | 0.073866 | 0.0 | 7.95 Comm | 0.032767 | 0.032767 | 0.032767 | 0.0 | 3.53 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 0.13 Other | | 0.08008 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084514 -326.9128 -326.9128 -240.13597 142.50752 5.5287809 -868.44421 -326.9128 0 1084600 -326.91756 -326.91756 7.0152351 -7.1960167 9.0959631 19.145759 -326.91756 0 1084700 -326.91771 -326.91771 -0.92226041 -1.379893 -1.2978359 -0.089052344 -326.91771 0 1084800 -326.91771 -326.91771 0.067441193 -0.87896 -0.25227438 1.333558 -326.91771 0 1084900 -326.91771 -326.91771 -0.11971855 -0.17003173 -0.034670645 -0.15445327 -326.91771 0 1085000 -326.91771 -326.91771 0.0055869627 0.0041175523 0.0099407547 0.0027025812 -326.91771 0 1085100 -326.91771 -326.91771 -0.00016922249 -0.00082795632 8.217424e-05 0.00023811462 -326.91771 0 1085200 -326.91771 -326.91771 -3.8314462e-06 -1.4451473e-05 -2.8124472e-06 5.7695811e-06 -326.91771 0 1085223 -326.91771 -326.91771 4.2949362e-08 1.3848773e-06 -1.2552443e-06 -7.8488025e-10 -326.91771 0 Loop time of 1.05764 on 1 procs for 709 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 = -326.912804019 -326.917710532 -326.917710532 Force two-norm initial, final = 1.13668 3.95649e-09 Force max component initial, final = 1.08292 1.72613e-09 Final line search alpha, max atom move = 1 1.72613e-09 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85292 | 0.85292 | 0.85292 | 0.0 | 80.64 Neigh | 0.074467 | 0.074467 | 0.074467 | 0.0 | 7.04 Comm | 0.036676 | 0.036676 | 0.036676 | 0.0 | 3.47 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.02 Modify | 0.0013876 | 0.0013876 | 0.0013876 | 0.0 | 0.13 Other | | 0.09194 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085223 -327.01166 -327.01166 -206.53001 56.355194 26.488568 -702.4338 -327.01166 0 1085300 -327.01482 -327.01482 1.4342457 -0.23156509 5.1924377 -0.65813536 -327.01482 0 1085400 -327.01486 -327.01486 2.680876 2.6292695 2.0733975 3.339961 -327.01486 0 1085500 -327.01486 -327.01486 1.3478642 0.69657135 0.59527074 2.7517505 -327.01486 0 1085600 -327.01486 -327.01486 -0.1718629 -0.31717785 -0.20433793 0.0059270899 -327.01486 0 1085700 -327.01486 -327.01486 -0.012973853 -0.010394206 -0.021915529 -0.0066118235 -327.01486 0 1085800 -327.01486 -327.01486 -0.00036772398 -0.00025836208 -0.00066556183 -0.00017924804 -327.01486 0 1085839 -327.01486 -327.01486 -2.3902551e-05 -0.00015899069 -7.2282254e-06 9.4511258e-05 -327.01486 0 Loop time of 0.934021 on 1 procs for 616 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.0116578 -327.014862101 -327.014862101 Force two-norm initial, final = 0.911292 4.93936e-07 Force max component initial, final = 0.875673 1.98135e-07 Final line search alpha, max atom move = 1 1.98135e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7457 | 0.7457 | 0.7457 | 0.0 | 79.84 Neigh | 0.073943 | 0.073943 | 0.073943 | 0.0 | 7.92 Comm | 0.032961 | 0.032961 | 0.032961 | 0.0 | 3.53 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.0011892 | 0.0011892 | 0.0011892 | 0.0 | 0.13 Other | | 0.08006 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085839 -327.07792 -327.07792 -155.60833 -67.063499 81.262012 -481.02351 -327.07792 0 1085900 -327.07937 -327.07937 -7.144542 -31.880846 5.9726634 4.4745562 -327.07937 0 1086000 -327.07942 -327.07942 -0.00064499889 0.16487639 -0.067626153 -0.099185237 -327.07942 0 1086100 -327.07942 -327.07942 0.77187893 0.77740868 0.38711744 1.1511107 -327.07942 0 1086200 -327.07943 -327.07943 -0.13164083 -0.14818903 -0.11247358 -0.13425989 -327.07943 0 1086277 -327.07943 -327.07943 -0.0037031859 0.019302192 0.0022498713 -0.032661621 -327.07943 0 Loop time of 0.65649 on 1 procs for 438 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 = -327.077920352 -327.079425146 -327.079425146 Force two-norm initial, final = 0.634921 6.97633e-05 Force max component initial, final = 0.599521 4.07099e-05 Final line search alpha, max atom move = 1 4.07099e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52826 | 0.52826 | 0.52826 | 0.0 | 80.47 Neigh | 0.047755 | 0.047755 | 0.047755 | 0.0 | 7.27 Comm | 0.022672 | 0.022672 | 0.022672 | 0.0 | 3.45 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.13 Other | | 0.05683 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 69 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086277 -327.10582 -327.10582 -62.550099 -139.61189 127.17403 -175.21243 -327.10582 0 1086300 -327.10606 -327.10606 -5.310228 -17.036081 -16.283939 17.389337 -327.10606 0 1086400 -327.10608 -327.10608 -0.72865 0.14122644 -0.41809955 -1.9090769 -327.10608 0 1086500 -327.10608 -327.10608 -3.6596934 -2.8321974 -4.7148472 -3.4320358 -327.10608 0 1086600 -327.10608 -327.10608 0.0069159415 0.0073534063 0.011357404 0.0020370142 -327.10608 0 1086634 -327.10608 -327.10608 0.0005457198 0.0010133405 0.00060731005 1.6508883e-05 -327.10608 0 Loop time of 0.520541 on 1 procs for 357 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.105819199 -327.106084447 -327.106084447 Force two-norm initial, final = 0.32836 2.04894e-06 Force max component initial, final = 0.218339 1.26278e-06 Final line search alpha, max atom move = 1 1.26278e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43209 | 0.43209 | 0.43209 | 0.0 | 83.01 Neigh | 0.023581 | 0.023581 | 0.023581 | 0.0 | 4.53 Comm | 0.017359 | 0.017359 | 0.017359 | 0.0 | 3.33 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.13 Other | | 0.0467 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086634 -327.0924 -327.0924 36.820321 -163.37887 166.59022 107.24961 -327.0924 0 1086700 -327.09255 -327.09255 6.4667404 11.018595 10.69854 -2.3169137 -327.09255 0 1086800 -327.09256 -327.09256 -0.8834292 -0.71648844 0.59295278 -2.5267519 -327.09256 0 1086900 -327.09256 -327.09256 -0.31089873 -0.39819327 -0.31384975 -0.22065316 -327.09256 0 1087000 -327.09256 -327.09256 0.059276957 0.065486509 0.064406608 0.047937756 -327.09256 0 1087100 -327.09256 -327.09256 -0.0089455213 -0.011725851 -0.014670792 -0.00043992131 -327.09256 0 1087144 -327.09256 -327.09256 -0.0018612374 -0.0038067015 -0.0018757124 9.8701692e-05 -327.09256 0 Loop time of 0.732058 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.09240316 -327.092555615 -327.092555615 Force two-norm initial, final = 0.323835 6.19587e-06 Force max component initial, final = 0.207581 4.74419e-06 Final line search alpha, max atom move = 1 4.74419e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63064 | 0.63064 | 0.63064 | 0.0 | 86.15 Neigh | 0.011836 | 0.011836 | 0.011836 | 0.0 | 1.62 Comm | 0.022764 | 0.022764 | 0.022764 | 0.0 | 3.11 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.13 Other | | 0.06568 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087144 -327.04345 -327.04345 111.34955 -257.26208 234.98666 356.32407 -327.04345 0 1087200 -327.04435 -327.04435 -4.8612098 -0.27069473 -5.7326995 -8.5802351 -327.04435 0 1087300 -327.04439 -327.04439 -1.0248872 -1.4586644 -0.78676403 -0.82923325 -327.04439 0 1087400 -327.0444 -327.0444 0.040451579 0.037275963 0.062561171 0.021517603 -327.0444 0 1087500 -327.0444 -327.0444 -0.010544575 0.0075414952 -0.038644619 -0.00053060247 -327.0444 0 1087600 -327.0444 -327.0444 3.5815928e-06 -4.0874751e-05 -4.9351837e-05 0.00010097137 -327.0444 0 1087700 -327.0444 -327.0444 2.4534973e-08 -5.1704526e-09 5.6971835e-08 2.1803535e-08 -327.0444 0 1087748 -327.0444 -327.0444 1.1260302e-08 1.4181646e-08 -7.4117113e-09 2.7010971e-08 -327.0444 0 Loop time of 0.868435 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.0434528 -327.044395433 -327.044395433 Force two-norm initial, final = 0.634956 3.978e-11 Force max component initial, final = 0.444017 3.36569e-11 Final line search alpha, max atom move = 1 3.36569e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72767 | 0.72767 | 0.72767 | 0.0 | 83.79 Neigh | 0.033338 | 0.033338 | 0.033338 | 0.0 | 3.84 Comm | 0.028387 | 0.028387 | 0.028387 | 0.0 | 3.27 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.13 Other | | 0.07772 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087748 -326.96762 -326.96762 140.32495 -366.13592 247.05601 540.05475 -326.96762 0 1087800 -326.96957 -326.96957 -0.0053582544 5.8093315 27.477955 -33.303361 -326.96957 0 1087900 -326.96963 -326.96963 2.9752666 3.1807261 2.6618244 3.0832491 -326.96963 0 1088000 -326.96963 -326.96963 0.56937122 1.0932289 2.8110227 -2.1961379 -326.96963 0 1088100 -326.96963 -326.96963 0.6665921 1.0815083 -0.057625877 0.97589392 -326.96963 0 1088200 -326.96963 -326.96963 0.36771346 -0.052474852 1.0653894 0.090225793 -326.96963 0 1088270 -326.96963 -326.96963 0.0035826669 0.0034996623 0.042116984 -0.034868646 -326.96963 0 Loop time of 0.76551 on 1 procs for 522 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 = -326.967615132 -326.969631708 -326.969631708 Force two-norm initial, final = 0.891425 7.7724e-05 Force max component initial, final = 0.673042 5.2486e-05 Final line search alpha, max atom move = 1 5.2486e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62903 | 0.62903 | 0.62903 | 0.0 | 82.17 Neigh | 0.041838 | 0.041838 | 0.041838 | 0.0 | 5.47 Comm | 0.025862 | 0.025862 | 0.025862 | 0.0 | 3.38 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.13 Other | | 0.06763 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 1088270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088270 -326.87493 -326.87493 154.50909 -399.69347 206.74635 656.47438 -326.87493 0 1088300 -326.87757 -326.87757 -8.0681113 -1.1852176 -6.2780126 -16.741104 -326.87757 0 1088400 -326.87781 -326.87781 -0.90465401 -0.16589308 -1.0438039 -1.5042651 -326.87781 0 1088500 -326.87781 -326.87781 -0.66195214 -0.097522521 -1.0882876 -0.80004635 -326.87781 0 1088600 -326.87781 -326.87781 5.3667323e-05 -0.00061158329 0.0082632371 -0.0074906519 -326.87781 0 1088700 -326.87781 -326.87781 -7.2501316e-06 -0.00027444527 0.00040239223 -0.00014969735 -326.87781 0 1088800 -326.87781 -326.87781 -2.2283172e-09 -2.015113e-08 9.2992279e-09 4.1669508e-09 -326.87781 0 1088816 -326.87781 -326.87781 7.2994079e-09 -8.5525418e-08 7.6579411e-08 3.0844231e-08 -326.87781 0 Loop time of 0.804806 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.874930804 -326.87781428 -326.87781428 Force two-norm initial, final = 1.0199 1.52764e-10 Force max component initial, final = 0.818252 1.06652e-10 Final line search alpha, max atom move = 1 1.06652e-10 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65892 | 0.65892 | 0.65892 | 0.0 | 81.87 Neigh | 0.045997 | 0.045997 | 0.045997 | 0.0 | 5.72 Comm | 0.027135 | 0.027135 | 0.027135 | 0.0 | 3.37 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.13 Other | | 0.07152 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 66 Dangerous builds = 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 : 1088816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088816 -326.77652 -326.77652 183.96016 -382.2075 219.58845 714.49953 -326.77652 0 1088900 -326.7799 -326.7799 3.221547 3.3065423 3.082971 3.2751278 -326.7799 0 1089000 -326.77994 -326.77994 -0.063274136 0.064756166 -0.34965228 0.095073704 -326.77994 0 1089100 -326.77994 -326.77994 -0.25079833 0.2729782 -0.86676991 -0.15860328 -326.77994 0 1089200 -326.77994 -326.77994 -0.074096972 -0.051764829 -0.05714594 -0.11338015 -326.77994 0 1089300 -326.77994 -326.77994 0.00036722143 -0.00073995924 0.00099737056 0.00084425297 -326.77994 0 1089400 -326.77994 -326.77994 0.00015839281 0.00046202418 -8.1192911e-05 9.4347172e-05 -326.77994 0 1089500 -326.77994 -326.77994 -8.3251096e-05 -0.00014892744 -2.2325016e-05 -7.8500828e-05 -326.77994 0 1089592 -326.77994 -326.77994 5.5267474e-09 -2.5167323e-08 3.8715249e-08 3.0323162e-09 -326.77994 0 Loop time of 1.12788 on 1 procs for 776 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 = -326.776522859 -326.77993724 -326.77993724 Force two-norm initial, final = 1.07732 1.70191e-10 Force max component initial, final = 0.890743 4.82675e-11 Final line search alpha, max atom move = 1 4.82675e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93149 | 0.93149 | 0.93149 | 0.0 | 82.59 Neigh | 0.056744 | 0.056744 | 0.056744 | 0.0 | 5.03 Comm | 0.037755 | 0.037755 | 0.037755 | 0.0 | 3.35 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.001472 | 0.001472 | 0.001472 | 0.0 | 0.13 Other | | 0.1002 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089592 -326.68204 -326.68204 196.67727 -348.24966 197.47354 740.80792 -326.68204 0 1089600 -326.68429 -326.68429 146.39406 41.596772 298.32922 99.256199 -326.68429 0 1089700 -326.6855 -326.6855 1.2138249 0.19311986 3.2115421 0.23681272 -326.6855 0 1089800 -326.6855 -326.6855 -1.311819 -0.82381951 -2.2179481 -0.89368949 -326.6855 0 1089900 -326.6855 -326.6855 -0.80510862 -1.3735107 -0.75062283 -0.2911923 -326.6855 0 1090000 -326.6855 -326.6855 0.13081934 0.10944067 0.1096363 0.17338106 -326.6855 0 1090100 -326.6855 -326.6855 0.016488257 0.014901484 0.012106846 0.022456442 -326.6855 0 1090200 -326.6855 -326.6855 0.0096935201 0.0055019787 0.017679741 0.0058988402 -326.6855 0 1090294 -326.6855 -326.6855 -0.0016290892 -0.0012096749 -0.0012744435 -0.0024031493 -326.6855 0 Loop time of 1.02656 on 1 procs for 702 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 = -326.682041064 -326.685501443 -326.685501443 Force two-norm initial, final = 1.07953 5.26843e-06 Force max component initial, final = 0.92376 2.9964e-06 Final line search alpha, max atom move = 1 2.9964e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84261 | 0.84261 | 0.84261 | 0.0 | 82.08 Neigh | 0.056985 | 0.056985 | 0.056985 | 0.0 | 5.55 Comm | 0.034697 | 0.034697 | 0.034697 | 0.0 | 3.38 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0013433 | 0.0013433 | 0.0013433 | 0.0 | 0.13 Other | | 0.09073 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090294 -326.59814 -326.59814 180.39998 -301.0756 170.14704 672.1285 -326.59814 0 1090300 -326.59986 -326.59986 46.473034 67.988934 26.389893 45.040275 -326.59986 0 1090400 -326.60077 -326.60077 12.1003 22.17676 16.976125 -2.8519841 -326.60077 0 1090500 -326.60078 -326.60078 0.023535387 0.0053406797 -0.037972626 0.10323811 -326.60078 0 1090600 -326.60078 -326.60078 -0.02178752 -0.059824707 0.068323516 -0.073861371 -326.60078 0 1090700 -326.60078 -326.60078 -0.092198662 -0.18193028 -0.080455851 -0.014209851 -326.60078 0 1090770 -326.60078 -326.60078 5.6644218e-05 2.0596587e-05 7.7825974e-05 7.1510092e-05 -326.60078 0 Loop time of 0.704125 on 1 procs for 476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.598140929 -326.600784535 -326.600784535 Force two-norm initial, final = 0.969467 1.65996e-06 Force max component initial, final = 0.838333 3.2801e-07 Final line search alpha, max atom move = 1 3.2801e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57093 | 0.57093 | 0.57093 | 0.0 | 81.08 Neigh | 0.046184 | 0.046184 | 0.046184 | 0.0 | 6.56 Comm | 0.024267 | 0.024267 | 0.024267 | 0.0 | 3.45 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.13 Other | | 0.06171 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090770 -326.52789 -326.52789 106.73652 -296.32933 102.00038 514.53852 -326.52789 0 1090800 -326.52943 -326.52943 -33.437961 -35.078057 -63.652329 -1.5834972 -326.52943 0 1090900 -326.52954 -326.52954 -2.5343351 -1.8073249 -1.3831838 -4.4124967 -326.52954 0 1091000 -326.52954 -326.52954 -1.0228279 -1.1833998 0.12036972 -2.0054536 -326.52954 0 1091100 -326.52954 -326.52954 0.065123195 0.11609945 0.25179815 -0.17252801 -326.52954 0 1091200 -326.52954 -326.52954 0.062986227 0.20979468 0.042458001 -0.063294002 -326.52954 0 1091300 -326.52954 -326.52954 0.009953682 0.0212871 -0.0098982678 0.018472213 -326.52954 0 1091400 -326.52954 -326.52954 0.056242624 0.020742397 0.043711988 0.10427349 -326.52954 0 1091481 -326.52954 -326.52954 0.011704623 0.027584256 0.0024480228 0.005081589 -326.52954 0 Loop time of 1.02771 on 1 procs for 711 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 = -326.52789242 -326.529539238 -326.529539238 Force two-norm initial, final = 0.77325 5.70381e-05 Force max component initial, final = 0.641906 3.44226e-05 Final line search alpha, max atom move = 1 3.44226e-05 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85501 | 0.85501 | 0.85501 | 0.0 | 83.20 Neigh | 0.044797 | 0.044797 | 0.044797 | 0.0 | 4.36 Comm | 0.03425 | 0.03425 | 0.03425 | 0.0 | 3.33 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.02 Modify | 0.0013704 | 0.0013704 | 0.0013704 | 0.0 | 0.13 Other | | 0.09203 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 64 Dangerous builds = 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 : 1091481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091481 -326.47518 -326.47518 75.936875 -228.35383 69.585316 386.57914 -326.47518 0 1091500 -326.476 -326.476 -117.83388 -120.96207 -177.65105 -54.888523 -326.476 0 1091600 -326.4761 -326.4761 -4.4505432 -5.6212799 4.1333221 -11.863672 -326.4761 0 1091700 -326.4761 -326.4761 -0.067123174 0.095372533 -0.29545662 -0.0012854374 -326.4761 0 1091800 -326.4761 -326.4761 -0.026278109 0.20224805 -0.10851959 -0.17256279 -326.4761 0 1091900 -326.4761 -326.4761 0.0097675661 0.070985383 -0.04860734 0.0069246555 -326.4761 0 1092000 -326.4761 -326.4761 0.00051660429 -0.0011473821 0.0027075623 -1.0367283e-05 -326.4761 0 1092010 -326.4761 -326.4761 0.00022072422 -0.00010587989 -0.00017172123 0.00093977379 -326.4761 0 Loop time of 0.765424 on 1 procs for 529 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.475177425 -326.476099714 -326.476099714 Force two-norm initial, final = 0.582853 1.29476e-06 Force max component initial, final = 0.482335 1.17248e-06 Final line search alpha, max atom move = 1 1.17248e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63797 | 0.63797 | 0.63797 | 0.0 | 83.35 Neigh | 0.032023 | 0.032023 | 0.032023 | 0.0 | 4.18 Comm | 0.025293 | 0.025293 | 0.025293 | 0.0 | 3.30 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.13 Other | | 0.06893 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092010 -326.44186 -326.44186 59.150865 -122.8834 52.105941 248.23005 -326.44186 0 1092100 -326.44224 -326.44224 0.93069332 1.0426568 0.83292792 0.91649529 -326.44224 0 1092200 -326.44224 -326.44224 1.4026301 1.4717167 1.847988 0.88818575 -326.44224 0 1092300 -326.44224 -326.44224 0.88865636 1.3218821 1.3310133 0.013073696 -326.44224 0 1092400 -326.44224 -326.44224 0.032559054 0.14558996 0.51974772 -0.56766052 -326.44224 0 1092500 -326.44224 -326.44224 -0.0097408995 0.069144343 -0.030355556 -0.068011486 -326.44224 0 1092600 -326.44224 -326.44224 -9.2704266e-05 -5.4167281e-05 -0.00022779867 3.8531571e-06 -326.44224 0 1092700 -326.44224 -326.44224 -0.00035912688 -0.00026946943 -0.00021305129 -0.00059485993 -326.44224 0 1092794 -326.44224 -326.44224 -4.9959515e-08 -5.3514645e-08 -5.6608537e-08 -3.9755363e-08 -326.44224 0 Loop time of 1.09343 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.441855989 -326.442239052 -326.442239052 Force two-norm initial, final = 0.362304 1.45876e-10 Force max component initial, final = 0.309747 7.06401e-11 Final line search alpha, max atom move = 1 7.06401e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93886 | 0.93886 | 0.93886 | 0.0 | 85.86 Neigh | 0.016761 | 0.016761 | 0.016761 | 0.0 | 1.53 Comm | 0.034768 | 0.034768 | 0.034768 | 0.0 | 3.18 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 0.13 Other | | 0.1014 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 1092794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092794 -326.42881 -326.42881 24.062455 -42.300466 20.125884 94.361946 -326.42881 0 1092800 -326.42886 -326.42886 -4.0180823 -4.2688024 0.5147343 -8.3001789 -326.42886 0 1092900 -326.42888 -326.42888 0.27242625 -0.34512982 0.23685159 0.92555697 -326.42888 0 1093000 -326.42888 -326.42888 -0.030128134 0.39569749 -0.062920521 -0.42316137 -326.42888 0 1093100 -326.42888 -326.42888 0.32288006 0.47248871 0.48664811 0.0095033583 -326.42888 0 1093200 -326.42888 -326.42888 0.0049495117 0.088566447 0.021241097 -0.094959009 -326.42888 0 1093300 -326.42888 -326.42888 0.004949517 0.0075624831 0.0027017248 0.0045843432 -326.42888 0 1093342 -326.42888 -326.42888 3.5680572e-05 -0.00010144079 7.6100589e-05 0.00013238192 -326.42888 0 Loop time of 0.766054 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 = -326.428814392 -326.428877933 -326.428877933 Force two-norm initial, final = 0.136076 3.43655e-07 Force max component initial, final = 0.117755 1.65199e-07 Final line search alpha, max atom move = 1 1.65199e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65727 | 0.65727 | 0.65727 | 0.0 | 85.80 Neigh | 0.01118 | 0.01118 | 0.01118 | 0.0 | 1.46 Comm | 0.024549 | 0.024549 | 0.024549 | 0.0 | 3.20 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.03 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.14 Other | | 0.07177 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093342 -326.43655 -326.43655 -45.64001 17.197918 -41.831165 -112.28678 -326.43655 0 1093400 -326.43663 -326.43663 6.0485335 2.8977652 9.1358614 6.111974 -326.43663 0 1093500 -326.43663 -326.43663 -0.23073395 -0.216421 1.1361146 -1.6118955 -326.43663 0 1093600 -326.43663 -326.43663 -0.5011593 -0.19511218 -0.44960333 -0.85876241 -326.43663 0 1093700 -326.43663 -326.43663 -0.11632715 0.13325784 -0.29357695 -0.18866233 -326.43663 0 1093800 -326.43663 -326.43663 0.23632315 0.16298061 0.39455099 0.15143787 -326.43663 0 1093900 -326.43663 -326.43663 0.0016097576 0.0021115982 0.0011835103 0.0015341641 -326.43663 0 1094000 -326.43663 -326.43663 1.2055291e-05 6.0841856e-06 9.6110158e-05 -6.6028469e-05 -326.43663 0 1094045 -326.43663 -326.43663 -2.1750755e-06 -4.7974811e-06 -1.8997865e-06 1.720411e-07 -326.43663 0 Loop time of 0.986575 on 1 procs for 703 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 = -326.436547133 -326.436634172 -326.436634172 Force two-norm initial, final = 0.154963 1.80017e-08 Force max component initial, final = 0.140128 5.98663e-09 Final line search alpha, max atom move = 1 5.98663e-09 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84153 | 0.84153 | 0.84153 | 0.0 | 85.30 Neigh | 0.020823 | 0.020823 | 0.020823 | 0.0 | 2.11 Comm | 0.031634 | 0.031634 | 0.031634 | 0.0 | 3.21 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.001363 | 0.001363 | 0.001363 | 0.0 | 0.14 Other | | 0.09103 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 1094045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094045 -326.46605 -326.46605 -49.400534 135.12663 -64.21748 -219.11075 -326.46605 0 1094100 -326.46635 -326.46635 3.0543872 15.261118 -6.2817232 0.18376686 -326.46635 0 1094200 -326.46637 -326.46637 -1.2657239 -3.9212379 1.5942373 -1.470171 -326.46637 0 1094300 -326.46637 -326.46637 0.016790635 0.79946736 -1.1377549 0.38865945 -326.46637 0 1094400 -326.46637 -326.46637 -0.0058303521 0.0045163689 0.091571347 -0.11357877 -326.46637 0 1094500 -326.46637 -326.46637 -0.36971321 -0.14591614 -0.18413542 -0.77908806 -326.46637 0 1094600 -326.46637 -326.46637 -0.0094514935 0.011017031 0.001672065 -0.041043577 -326.46637 0 1094700 -326.46637 -326.46637 0.042815714 0.042494404 0.098614861 -0.012662124 -326.46637 0 1094800 -326.46637 -326.46637 0.00060589213 0.00053268408 0.00058829509 0.00069669723 -326.46637 0 1094888 -326.46637 -326.46637 5.5694528e-08 -8.7638081e-07 1.7026053e-06 -6.5914091e-07 -326.46637 0 Loop time of 1.18678 on 1 procs for 843 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.466052725 -326.466366795 -326.466366795 Force two-norm initial, final = 0.340053 2.57627e-09 Force max component initial, final = 0.273425 2.12462e-09 Final line search alpha, max atom move = 1 2.12462e-09 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0075 | 1.0075 | 1.0075 | 0.0 | 84.89 Neigh | 0.03046 | 0.03046 | 0.03046 | 0.0 | 2.57 Comm | 0.038287 | 0.038287 | 0.038287 | 0.0 | 3.23 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.0015991 | 0.0015991 | 0.0015991 | 0.0 | 0.13 Other | | 0.1088 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094888 -326.51675 -326.51675 -35.082835 257.50697 -53.254291 -309.50118 -326.51675 0 1094900 -326.51735 -326.51735 -11.474831 -11.114643 -20.96876 -2.3410896 -326.51735 0 1095000 -326.51748 -326.51748 1.7580396 1.3930397 1.6983512 2.1827279 -326.51748 0 1095100 -326.51748 -326.51748 0.30049957 -0.19871746 1.9869728 -0.88675663 -326.51748 0 1095200 -326.51748 -326.51748 -1.0112875 0.21918409 -1.2147931 -2.0382534 -326.51748 0 1095300 -326.51748 -326.51748 -0.036495252 -0.25382209 -0.034383031 0.17871937 -326.51748 0 1095400 -326.51748 -326.51748 -5.9446112e-05 -0.0019178657 0.00058135076 0.0011581766 -326.51748 0 1095447 -326.51748 -326.51748 -5.3621488e-05 -0.00017694897 -6.1725209e-05 7.7809713e-05 -326.51748 0 Loop time of 0.821636 on 1 procs for 559 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.516747497 -326.517480804 -326.517480804 Force two-norm initial, final = 0.521086 2.81618e-07 Force max component initial, final = 0.386198 2.20755e-07 Final line search alpha, max atom move = 1 2.20755e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66718 | 0.66718 | 0.66718 | 0.0 | 81.20 Neigh | 0.05271 | 0.05271 | 0.05271 | 0.0 | 6.42 Comm | 0.028232 | 0.028232 | 0.028232 | 0.0 | 3.44 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.13 Other | | 0.07229 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095447 -326.58587 -326.58587 -99.765776 280.10609 -95.612091 -483.79132 -326.58587 0 1095500 -326.58733 -326.58733 -6.1575772 5.6966971 -13.295518 -10.873911 -326.58733 0 1095600 -326.58738 -326.58738 0.82103172 -0.41729108 2.3045398 0.57584649 -326.58738 0 1095700 -326.58738 -326.58738 -0.41557074 -0.99727127 0.014132302 -0.26357324 -326.58738 0 1095800 -326.58738 -326.58738 0.77320616 0.63944532 -0.26748995 1.9476631 -326.58738 0 1095900 -326.58738 -326.58738 0.0025454446 -0.028180737 0.019980454 0.015836617 -326.58738 0 1096000 -326.58738 -326.58738 0.00025285777 0.00033279821 0.00024056051 0.0001852146 -326.58738 0 1096030 -326.58738 -326.58738 1.4216692e-05 -1.8944409e-05 7.0585692e-05 -8.9912074e-06 -326.58738 0 Loop time of 0.845712 on 1 procs for 583 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 = -326.585865332 -326.587380823 -326.587380823 Force two-norm initial, final = 0.72752 1.19396e-07 Force max component initial, final = 0.603645 8.80678e-08 Final line search alpha, max atom move = 1 8.80678e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69467 | 0.69467 | 0.69467 | 0.0 | 82.14 Neigh | 0.045781 | 0.045781 | 0.045781 | 0.0 | 5.41 Comm | 0.028625 | 0.028625 | 0.028625 | 0.0 | 3.38 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.13 Other | | 0.07536 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096030 -326.66879 -326.66879 -137.56318 308.03779 -136.05698 -584.67034 -326.66879 0 1096100 -326.67101 -326.67101 -3.5661407 -0.7407285 5.8690768 -15.82677 -326.67101 0 1096200 -326.67104 -326.67104 -2.7297535 -1.7094927 -3.260013 -3.2197549 -326.67104 0 1096300 -326.67104 -326.67104 -0.032199163 0.025947427 -0.23582314 0.11327822 -326.67104 0 1096400 -326.67104 -326.67104 0.089336273 0.071548172 0.038060205 0.15840044 -326.67104 0 1096500 -326.67104 -326.67104 -0.014545795 -0.01375769 -0.0046508921 -0.025228802 -326.67104 0 1096552 -326.67104 -326.67104 0.0071852309 -0.0020020894 -0.0062136262 0.029771408 -326.67104 0 Loop time of 0.772415 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.668787419 -326.671039537 -326.671039537 Force two-norm initial, final = 0.866465 3.92316e-05 Force max component initial, final = 0.729421 3.71455e-05 Final line search alpha, max atom move = 1 3.71455e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62491 | 0.62491 | 0.62491 | 0.0 | 80.90 Neigh | 0.051299 | 0.051299 | 0.051299 | 0.0 | 6.64 Comm | 0.026618 | 0.026618 | 0.026618 | 0.0 | 3.45 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.13 Other | | 0.06843 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 1096552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096552 -326.7607 -326.7607 -149.79495 351.93663 -157.72623 -643.59527 -326.7607 0 1096600 -326.76332 -326.76332 -16.341986 12.810516 -54.259463 -7.5770113 -326.76332 0 1096700 -326.76349 -326.76349 2.9089144 3.8169609 2.0420362 2.867746 -326.76349 0 1096800 -326.7635 -326.7635 0.61534235 1.9306583 0.11964728 -0.20427856 -326.7635 0 1096900 -326.7635 -326.7635 0.069931469 -0.064260883 0.1928823 0.081172993 -326.7635 0 1097000 -326.7635 -326.7635 0.014412922 0.023135352 0.0049329593 0.015170454 -326.7635 0 1097100 -326.7635 -326.7635 1.850924e-05 -7.4881848e-05 -3.3430047e-06 0.00013375257 -326.7635 0 1097185 -326.7635 -326.7635 -3.8492542e-06 -5.526208e-06 -2.6051405e-06 -3.4164141e-06 -326.7635 0 Loop time of 0.929399 on 1 procs for 633 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 = -326.760699261 -326.763497174 -326.763497174 Force two-norm initial, final = 0.963293 8.76593e-09 Force max component initial, final = 0.802799 6.89032e-09 Final line search alpha, max atom move = 1 6.89032e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75418 | 0.75418 | 0.75418 | 0.0 | 81.15 Neigh | 0.059751 | 0.059751 | 0.059751 | 0.0 | 6.43 Comm | 0.032073 | 0.032073 | 0.032073 | 0.0 | 3.45 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0012188 | 0.0012188 | 0.0012188 | 0.0 | 0.13 Other | | 0.08194 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097185 -326.8553 -326.8553 -168.45036 358.32466 -199.96295 -663.71278 -326.8553 0 1097200 -326.85789 -326.85789 -25.178502 -19.629289 -29.499777 -26.406441 -326.85789 0 1097300 -326.85835 -326.85835 2.70579 5.4363769 -3.1578475 5.8388406 -326.85835 0 1097400 -326.85835 -326.85835 -0.60042499 -1.130116 -0.3621784 -0.30898061 -326.85835 0 1097500 -326.85835 -326.85835 -0.092940566 -0.12895544 -0.15555363 0.0056873733 -326.85835 0 1097600 -326.85835 -326.85835 -0.14035643 0.0051239644 -0.075489613 -0.35070363 -326.85835 0 1097700 -326.85835 -326.85835 0.00040529207 0.0018568286 -0.0022333781 0.0015924257 -326.85835 0 1097733 -326.85835 -326.85835 -0.00066016682 -0.00070906406 -0.00063379168 -0.00063764471 -326.85835 0 Loop time of 0.802083 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 = -326.85530162 -326.858354969 -326.858354969 Force two-norm initial, final = 1.00172 1.73642e-06 Force max component initial, final = 0.827742 8.83894e-07 Final line search alpha, max atom move = 1 8.83894e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65518 | 0.65518 | 0.65518 | 0.0 | 81.68 Neigh | 0.047147 | 0.047147 | 0.047147 | 0.0 | 5.88 Comm | 0.027467 | 0.027467 | 0.027467 | 0.0 | 3.42 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.13 Other | | 0.07103 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 1097733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097733 -326.94604 -326.94604 -160.57215 358.22757 -213.18843 -626.7556 -326.94604 0 1097800 -326.94878 -326.94878 48.946602 127.12018 39.544185 -19.824559 -326.94878 0 1097900 -326.94883 -326.94883 1.0035394 -0.29547674 1.9682866 1.3378085 -326.94883 0 1098000 -326.94883 -326.94883 0.49112191 1.1496001 1.770527 -1.4467614 -326.94883 0 1098100 -326.94883 -326.94883 -0.11194327 0.80378099 -0.27505805 -0.86455274 -326.94883 0 1098200 -326.94883 -326.94883 0.0067832917 -0.38464227 -0.34538483 0.75037697 -326.94883 0 1098300 -326.94883 -326.94883 0.010369733 0.036949856 -0.054185953 0.048345297 -326.94883 0 1098400 -326.94883 -326.94883 0.00056822331 -0.00089410274 0.0015674562 0.0010313165 -326.94883 0 1098500 -326.94883 -326.94883 -9.2536894e-06 -0.00024144417 -5.1040057e-05 0.00026472316 -326.94883 0 1098553 -326.94883 -326.94883 -1.4792228e-05 -1.0983004e-05 -1.1292951e-05 -2.2100727e-05 -326.94883 0 Loop time of 1.16877 on 1 procs for 820 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 = -326.946040672 -326.948829455 -326.948829455 Force two-norm initial, final = 0.965366 3.39001e-08 Force max component initial, final = 0.781496 2.75602e-08 Final line search alpha, max atom move = 1 2.75602e-08 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97675 | 0.97675 | 0.97675 | 0.0 | 83.57 Neigh | 0.044256 | 0.044256 | 0.044256 | 0.0 | 3.79 Comm | 0.039044 | 0.039044 | 0.039044 | 0.0 | 3.34 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0016124 | 0.0016124 | 0.0016124 | 0.0 | 0.14 Other | | 0.1069 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098553 -327.02381 -327.02381 -122.21058 348.46673 -189.60954 -525.48893 -327.02381 0 1098600 -327.0257 -327.0257 1.0235078 -29.641045 -19.587679 52.299248 -327.0257 0 1098700 -327.02583 -327.02583 -9.1225371 -7.8337959 -11.806492 -7.7273231 -327.02583 0 1098800 -327.02584 -327.02584 0.41836902 0.4499792 0.59298022 0.21214766 -327.02584 0 1098900 -327.02584 -327.02584 0.20546562 0.4756421 0.31202742 -0.17127267 -327.02584 0 1099000 -327.02584 -327.02584 -0.022896133 -0.28917527 -0.12434106 0.34482793 -327.02584 0 1099100 -327.02584 -327.02584 0.21617673 0.25245455 0.23153025 0.16454539 -327.02584 0 1099200 -327.02584 -327.02584 -0.16125561 -0.15152073 -0.10083684 -0.23140927 -327.02584 0 1099300 -327.02584 -327.02584 -0.0041929934 -0.00043493317 -0.0069054963 -0.0052385508 -327.02584 0 1099400 -327.02584 -327.02584 -0.0059289075 -0.0050834908 -0.0065620163 -0.0061412156 -327.02584 0 1099450 -327.02584 -327.02584 -0.00057967386 -0.0030586278 0.0013238989 -4.2926665e-06 -327.02584 0 Loop time of 1.29377 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.023806144 -327.025838672 -327.025838672 Force two-norm initial, final = 0.842411 8.31588e-06 Force max component initial, final = 0.655107 3.8114e-06 Final line search alpha, max atom move = 1 3.8114e-06 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0692 | 1.0692 | 1.0692 | 0.0 | 82.64 Neigh | 0.063081 | 0.063081 | 0.063081 | 0.0 | 4.88 Comm | 0.043547 | 0.043547 | 0.043547 | 0.0 | 3.37 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.02 Modify | 0.0017214 | 0.0017214 | 0.0017214 | 0.0 | 0.13 Other | | 0.116 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099450 -327.07848 -327.07848 -119.63915 243.04474 -224.68619 -377.27599 -327.07848 0 1099500 -327.07948 -327.07948 15.801597 47.089854 -15.027241 15.342179 -327.07948 0 1099600 -327.07954 -327.07954 -1.4278128 1.7180065 -4.8083964 -1.1930485 -327.07954 0 1099700 -327.07954 -327.07954 -1.3304801 -0.51561676 -1.1170488 -2.3587747 -327.07954 0 1099800 -327.07954 -327.07954 0.078921544 0.18849838 0.02484209 0.023424158 -327.07954 0 1099900 -327.07954 -327.07954 0.014139837 0.022757779 -0.0004406695 0.020102402 -327.07954 0 1099908 -327.07954 -327.07954 0.001697581 0.00092617605 -0.0037575323 0.0079240991 -327.07954 0 Loop time of 0.691982 on 1 procs for 458 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.078483106 -327.079539438 -327.079539438 Force two-norm initial, final = 0.640284 2.65319e-05 Force max component initial, final = 0.470263 9.87763e-06 Final line search alpha, max atom move = 1 9.87763e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54539 | 0.54539 | 0.54539 | 0.0 | 78.82 Neigh | 0.061595 | 0.061595 | 0.061595 | 0.0 | 8.90 Comm | 0.024665 | 0.024665 | 0.024665 | 0.0 | 3.56 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.13 Other | | 0.05932 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099908 -327.09951 -327.09951 -49.168238 159.95021 -162.82457 -144.63036 -327.09951 0 1100000 -327.09972 -327.09972 1.3204786 1.6277325 0.86122593 1.4724775 -327.09972 0 1100100 -327.09972 -327.09972 -0.4243152 -0.82324316 -0.96968471 0.51998229 -327.09972 0 1100200 -327.09972 -327.09972 0.024270347 0.048956614 0.003012825 0.020841601 -327.09972 0 1100300 -327.09972 -327.09972 -0.057082567 -0.1131993 -0.013860243 -0.04418816 -327.09972 0 1100333 -327.09972 -327.09972 -0.00072055861 0.0048877254 -0.011909227 0.004859826 -327.09972 0 Loop time of 0.602508 on 1 procs for 425 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 = -327.099507627 -327.099718622 -327.099718622 Force two-norm initial, final = 0.341838 1.78829e-05 Force max component initial, final = 0.20293 1.48437e-05 Final line search alpha, max atom move = 1 1.48437e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50686 | 0.50686 | 0.50686 | 0.0 | 84.13 Neigh | 0.019307 | 0.019307 | 0.019307 | 0.0 | 3.20 Comm | 0.020043 | 0.020043 | 0.020043 | 0.0 | 3.33 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.14 Other | | 0.05532 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 1100333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100333 -327.0801 -327.0801 49.478237 142.39022 -128.262 134.30649 -327.0801 0 1100400 -327.08027 -327.08027 -4.1342676 0.15080048 -7.9419096 -4.6116937 -327.08027 0 1100500 -327.08028 -327.08028 0.099656788 1.16186 -0.66230173 -0.20058793 -327.08028 0 1100600 -327.08028 -327.08028 -0.1335614 0.37164436 -1.4797874 0.70745882 -327.08028 0 1100700 -327.08028 -327.08028 -1.1508653 -0.36130973 -1.131151 -1.9601351 -327.08028 0 1100800 -327.08028 -327.08028 -0.048804701 -0.061251372 -0.23098201 0.14581928 -327.08028 0 1100900 -327.08028 -327.08028 0.0035070415 0.00067319479 0.005976706 0.0038712238 -327.08028 0 1101000 -327.08028 -327.08028 -8.5114121e-05 -7.9505485e-05 -5.9476204e-05 -0.00011636067 -327.08028 0 1101100 -327.08028 -327.08028 -5.1682755e-08 -4.5141627e-06 4.1919073e-06 1.6720719e-07 -327.08028 0 1101171 -327.08028 -327.08028 2.2678479e-09 4.5460725e-09 -9.5565648e-10 3.2131276e-09 -327.08028 0 Loop time of 1.16522 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.080095338 -327.08028119 -327.08028119 Force two-norm initial, final = 0.297347 7.3834e-12 Force max component initial, final = 0.177453 5.66531e-12 Final line search alpha, max atom move = 1 5.66531e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99697 | 0.99697 | 0.99697 | 0.0 | 85.56 Neigh | 0.020432 | 0.020432 | 0.020432 | 0.0 | 1.75 Comm | 0.037574 | 0.037574 | 0.037574 | 0.0 | 3.22 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.02 Modify | 0.0016148 | 0.0016148 | 0.0016148 | 0.0 | 0.14 Other | | 0.1084 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 1101171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101171 -327.02099 -327.02099 79.63042 -16.539884 -104.31373 359.74487 -327.02099 0 1101200 -327.02191 -327.02191 19.309424 18.736071 18.317521 20.874679 -327.02191 0 1101300 -327.02198 -327.02198 -0.46257954 -0.76079947 0.56583187 -1.192771 -327.02198 0 1101400 -327.02198 -327.02198 -0.33126677 -0.49047284 -0.93889038 0.4355629 -327.02198 0 1101500 -327.02198 -327.02198 0.074762596 0.15624443 0.0088396137 0.059203739 -327.02198 0 1101587 -327.02198 -327.02198 -0.00058953684 -0.0006737374 -0.00060511124 -0.0004897619 -327.02198 0 Loop time of 0.611927 on 1 procs for 416 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 = -327.020987761 -327.021983266 -327.021983266 Force two-norm initial, final = 0.489411 2.16181e-06 Force max component initial, final = 0.448353 8.39788e-07 Final line search alpha, max atom move = 1 8.39788e-07 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49597 | 0.49597 | 0.49597 | 0.0 | 81.05 Neigh | 0.039918 | 0.039918 | 0.039918 | 0.0 | 6.52 Comm | 0.021171 | 0.021171 | 0.021171 | 0.0 | 3.46 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.13 Other | | 0.05393 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 58 Dangerous builds = 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 : 1101587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101587 -326.92701 -326.92701 120.73922 -189.65558 -50.030669 601.90391 -326.92701 0 1101600 -326.9292 -326.9292 -67.315447 -35.404777 -181.72804 15.186476 -326.9292 0 1101700 -326.92961 -326.92961 -12.574763 -2.9730893 -21.617916 -13.133283 -326.92961 0 1101800 -326.92962 -326.92962 0.38800166 0.28291528 2.8347417 -1.953652 -326.92962 0 1101900 -326.92962 -326.92962 -1.5653439 -3.5883297 0.15458842 -1.2622905 -326.92962 0 1102000 -326.92962 -326.92962 -0.28046393 0.093815561 -0.72195094 -0.21325641 -326.92962 0 1102100 -326.92962 -326.92962 -0.019299407 0.083323455 0.015688716 -0.15691039 -326.92962 0 1102200 -326.92962 -326.92962 -0.066802968 -0.033302392 -0.0262803 -0.14082621 -326.92962 0 1102300 -326.92962 -326.92962 0.011168308 0.022661115 0.021955106 -0.011111297 -326.92962 0 1102400 -326.92962 -326.92962 0.0047198835 -0.0063309061 0.02723194 -0.0067413834 -326.92962 0 1102433 -326.92962 -326.92962 -4.133237e-05 0.0003325534 -0.00020807044 -0.00024848006 -326.92962 0 Loop time of 1.25063 on 1 procs for 846 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 = -326.927006359 -326.929624637 -326.929624637 Force two-norm initial, final = 0.8228 5.76046e-06 Force max component initial, final = 0.750223 1.35957e-06 Final line search alpha, max atom move = 1 1.35957e-06 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0209 | 1.0209 | 1.0209 | 0.0 | 81.63 Neigh | 0.073825 | 0.073825 | 0.073825 | 0.0 | 5.90 Comm | 0.043906 | 0.043906 | 0.043906 | 0.0 | 3.51 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.02 Modify | 0.0019274 | 0.0019274 | 0.0019274 | 0.0 | 0.15 Other | | 0.1098 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 107 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102433 -326.81006 -326.81006 227.73661 -164.22826 -8.4257042 855.86379 -326.81006 0 1102500 -326.81465 -326.81465 -0.20168647 -63.881062 -19.282869 82.558871 -326.81465 0 1102600 -326.81473 -326.81473 1.4157928 1.5966452 -0.6957712 3.3465045 -326.81473 0 1102700 -326.81473 -326.81473 1.1226299 2.4130332 1.0749609 -0.12010428 -326.81473 0 1102800 -326.81473 -326.81473 0.29417529 1.1070958 0.59140155 -0.81597148 -326.81473 0 1102900 -326.81473 -326.81473 -0.062914254 -0.23048245 0.2189532 -0.17721352 -326.81473 0 1103000 -326.81473 -326.81473 -0.066851332 -0.038566109 -0.06389578 -0.098092106 -326.81473 0 1103100 -326.81473 -326.81473 -0.015364914 0.02374121 -0.014038898 -0.055797054 -326.81473 0 1103200 -326.81473 -326.81473 0.00086332874 0.000770287 -0.0033179995 0.0051376987 -326.81473 0 1103300 -326.81473 -326.81473 5.7383111e-08 -6.520787e-07 6.2883034e-07 1.9539769e-07 -326.81473 0 1103400 -326.81473 -326.81473 -2.3299177e-08 -3.3865119e-09 -3.3989077e-08 -3.2521943e-08 -326.81473 0 1103430 -326.81473 -326.81473 -6.4288686e-09 -1.2033198e-08 -1.974799e-09 -5.2786095e-09 -326.81473 0 Loop time of 1.41842 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 = -326.810057206 -326.814732366 -326.814732366 Force two-norm initial, final = 1.12965 1.80642e-11 Force max component initial, final = 1.0669 1.50066e-11 Final line search alpha, max atom move = 1 1.50066e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1888 | 1.1888 | 1.1888 | 0.0 | 83.81 Neigh | 0.051788 | 0.051788 | 0.051788 | 0.0 | 3.65 Comm | 0.046834 | 0.046834 | 0.046834 | 0.0 | 3.30 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.02 Modify | 0.0019009 | 0.0019009 | 0.0019009 | 0.0 | 0.13 Other | | 0.1288 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 75 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103430 -326.67882 -326.67882 256.30439 -273.70104 23.287739 1019.3265 -326.67882 0 1103500 -326.68488 -326.68488 -2.627944 0.14111576 -0.51823972 -7.5067081 -326.68488 0 1103600 -326.68499 -326.68499 0.079083293 -1.67606 1.1700815 0.7432284 -326.68499 0 1103700 -326.68499 -326.68499 -0.88974322 -1.5197716 -0.78798514 -0.36147292 -326.68499 0 1103800 -326.68499 -326.68499 0.013643214 -0.22661257 0.085157702 0.18238451 -326.68499 0 1103900 -326.68499 -326.68499 0.12610723 0.10587941 0.1521102 0.12033208 -326.68499 0 1104000 -326.68499 -326.68499 0.00016776846 -0.00065643103 0.00067000703 0.00048972937 -326.68499 0 1104100 -326.68499 -326.68499 5.4382252e-05 5.202537e-06 0.00010156641 5.6377806e-05 -326.68499 0 1104164 -326.68499 -326.68499 1.1161371e-06 -1.013103e-05 5.1555654e-07 1.2963885e-05 -326.68499 0 Loop time of 1.07258 on 1 procs for 734 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.678817557 -326.684992172 -326.684992172 Force two-norm initial, final = 1.3626 2.05973e-08 Force max component initial, final = 1.27099 1.61621e-08 Final line search alpha, max atom move = 1 1.61621e-08 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87577 | 0.87577 | 0.87577 | 0.0 | 81.65 Neigh | 0.063226 | 0.063226 | 0.063226 | 0.0 | 5.89 Comm | 0.036787 | 0.036787 | 0.036787 | 0.0 | 3.43 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0014081 | 0.0014081 | 0.0014081 | 0.0 | 0.13 Other | | 0.09518 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 91 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104164 -326.54343 -326.54343 268.11557 -309.26664 41.78401 1071.8294 -326.54343 0 1104200 -326.54968 -326.54968 -3.329883 12.540897 10.367662 -32.898208 -326.54968 0 1104300 -326.55008 -326.55008 7.534422 14.533463 6.7414443 1.3283588 -326.55008 0 1104400 -326.5501 -326.5501 0.65843628 1.6241284 -1.0477597 1.3989402 -326.5501 0 1104500 -326.5501 -326.5501 -1.5000047 -1.0964714 -2.1404471 -1.2630954 -326.5501 0 1104600 -326.5501 -326.5501 -0.027301597 -0.018880101 -0.019531559 -0.04349313 -326.5501 0 1104700 -326.5501 -326.5501 -0.011603376 -0.024443226 -0.0026423029 -0.0077245977 -326.5501 0 1104800 -326.5501 -326.5501 -0.010742991 -0.029033987 -0.0030440345 -0.00015095198 -326.5501 0 1104900 -326.5501 -326.5501 0.00014381832 4.3913631e-05 4.8355101e-05 0.00033918623 -326.5501 0 1105000 -326.5501 -326.5501 -5.0619028e-08 -2.2896556e-06 -3.4873113e-06 5.6251098e-06 -326.5501 0 1105066 -326.5501 -326.5501 6.2320476e-08 1.7377342e-07 2.9006648e-08 -1.5818638e-08 -326.5501 0 Loop time of 1.32199 on 1 procs for 902 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.543431514 -326.550097817 -326.550097817 Force two-norm initial, final = 1.44003 2.23073e-10 Force max component initial, final = 1.33684 2.16856e-10 Final line search alpha, max atom move = 1 2.16856e-10 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0779 | 1.0779 | 1.0779 | 0.0 | 81.54 Neigh | 0.079826 | 0.079826 | 0.079826 | 0.0 | 6.04 Comm | 0.045432 | 0.045432 | 0.045432 | 0.0 | 3.44 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.0017076 | 0.0017076 | 0.0017076 | 0.0 | 0.13 Other | | 0.1169 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 114 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105066 -326.61002 -326.61002 -101.45365 -2.6210774 134.39349 -436.13337 -326.61002 0 1105100 -326.61115 -326.61115 0.62463366 -30.04781 12.299179 19.622532 -326.61115 0 1105200 -326.61124 -326.61124 -1.203946 -1.7765041 0.057103449 -1.8924374 -326.61124 0 1105300 -326.61124 -326.61124 0.30976451 0.31294263 0.016792282 0.59955863 -326.61124 0 1105400 -326.61124 -326.61124 0.13822328 0.21696942 0.11877069 0.078929734 -326.61124 0 1105500 -326.61124 -326.61124 0.00010156968 0.00021863944 0.0029720957 -0.0028860261 -326.61124 0 1105523 -326.61124 -326.61124 9.5192381e-07 6.9195951e-06 -2.5280275e-05 2.1216451e-05 -326.61124 0 Loop time of 0.673631 on 1 procs for 457 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.610023066 -326.611239308 -326.611239308 Force two-norm initial, final = 0.589555 3.42684e-07 Force max component initial, final = 0.544133 8.74893e-08 Final line search alpha, max atom move = 1 8.74893e-08 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5468 | 0.5468 | 0.5468 | 0.0 | 81.17 Neigh | 0.04337 | 0.04337 | 0.04337 | 0.0 | 6.44 Comm | 0.02317 | 0.02317 | 0.02317 | 0.0 | 3.44 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.13 Other | | 0.05927 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105523 -326.47937 -326.47937 219.70675 -349.56278 49.66538 959.01763 -326.47937 0 1105600 -326.48484 -326.48484 -9.2239176 12.272014 -34.384834 -5.5589332 -326.48484 0 1105700 -326.4849 -326.4849 1.4138624 2.8681405 0.38809935 0.98534749 -326.4849 0 1105800 -326.4849 -326.4849 -0.11387243 -0.068421375 0.061371167 -0.33456707 -326.4849 0 1105900 -326.4849 -326.4849 0.011498463 -0.011798034 0.060128922 -0.013835498 -326.4849 0 1106000 -326.4849 -326.4849 -0.00051614387 -0.0039362592 -0.0017449573 0.0041327849 -326.4849 0 1106100 -326.4849 -326.4849 -3.1163995e-05 -2.9462158e-05 -2.9980025e-05 -3.4049804e-05 -326.4849 0 1106200 -326.4849 -326.4849 -7.8805842e-07 1.5569271e-06 -1.5853538e-06 -2.3357486e-06 -326.4849 0 1106281 -326.4849 -326.4849 6.1918157e-08 -4.577013e-08 -3.8477361e-08 2.7000196e-07 -326.4849 0 Loop time of 1.10518 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.479373969 -326.484902065 -326.484902065 Force two-norm initial, final = 1.31907 3.48291e-10 Force max component initial, final = 1.19635 3.36774e-10 Final line search alpha, max atom move = 1 3.36774e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90373 | 0.90373 | 0.90373 | 0.0 | 81.77 Neigh | 0.06423 | 0.06423 | 0.06423 | 0.0 | 5.81 Comm | 0.037645 | 0.037645 | 0.037645 | 0.0 | 3.41 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0014474 | 0.0014474 | 0.0014474 | 0.0 | 0.13 Other | | 0.09794 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106281 -326.36092 -326.36092 209.21465 -335.365 53.262522 909.74643 -326.36092 0 1106300 -326.36526 -326.36526 6.0665023 24.012598 -5.5521871 -0.26090381 -326.36526 0 1106400 -326.36579 -326.36579 -0.81645344 -0.79761826 -0.51038848 -1.1413536 -326.36579 0 1106500 -326.3658 -326.3658 0.51588819 -1.8407805 0.42381252 2.9646325 -326.3658 0 1106600 -326.3658 -326.3658 -0.26231882 -0.017477774 -0.16754681 -0.60193187 -326.3658 0 1106700 -326.3658 -326.3658 0.0083845208 0.00851782 0.0061444479 0.010491295 -326.3658 0 1106800 -326.3658 -326.3658 5.2362546e-05 3.5173219e-06 0.00013518798 1.8382342e-05 -326.3658 0 1106900 -326.3658 -326.3658 2.4997108e-05 3.3442695e-05 1.6933645e-05 2.4614983e-05 -326.3658 0 1107000 -326.3658 -326.3658 -6.4539385e-08 -5.7693282e-08 -7.5090297e-08 -6.0834574e-08 -326.3658 0 1107020 -326.3658 -326.3658 1.5855759e-08 2.0053746e-07 -3.4105265e-07 1.8808247e-07 -326.3658 0 Loop time of 1.06504 on 1 procs for 739 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 = -326.360924783 -326.365798652 -326.365798652 Force two-norm initial, final = 1.25273 5.62335e-10 Force max component initial, final = 1.13518 4.25637e-10 Final line search alpha, max atom move = 1 4.25637e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88132 | 0.88132 | 0.88132 | 0.0 | 82.75 Neigh | 0.050447 | 0.050447 | 0.050447 | 0.0 | 4.74 Comm | 0.03581 | 0.03581 | 0.03581 | 0.0 | 3.36 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.0014067 | 0.0014067 | 0.0014067 | 0.0 | 0.13 Other | | 0.09579 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4210 ave 4210 max 4210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 72 Dangerous builds = 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 : 1107020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107020 -326.25564 -326.25564 171.21579 -333.24549 38.632063 808.2608 -326.25564 0 1107100 -326.25938 -326.25938 35.859604 27.839926 47.03658 32.702305 -326.25938 0 1107200 -326.25943 -326.25943 -0.65257238 2.0712254 -4.6634479 0.63450534 -326.25943 0 1107300 -326.25943 -326.25943 -0.7894759 -0.30879762 0.87824865 -2.9378787 -326.25943 0 1107400 -326.25943 -326.25943 0.019729197 -0.50796031 0.47982493 0.087322965 -326.25943 0 1107477 -326.25943 -326.25943 0.0036182639 -0.0011853226 -0.0070739729 0.019114087 -326.25943 0 Loop time of 0.704854 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.255635102 -326.259433533 -326.259433533 Force two-norm initial, final = 1.12759 3.79217e-05 Force max component initial, final = 1.00881 2.3854e-05 Final line search alpha, max atom move = 1 2.3854e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55893 | 0.55893 | 0.55893 | 0.0 | 79.30 Neigh | 0.060714 | 0.060714 | 0.060714 | 0.0 | 8.61 Comm | 0.024701 | 0.024701 | 0.024701 | 0.0 | 3.50 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.12 Other | | 0.0595 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107477 -326.16805 -326.16805 140.39387 -289.17291 30.984532 679.36998 -326.16805 0 1107500 -326.1704 -326.1704 8.7756214 -40.549317 88.876818 -22.000637 -326.1704 0 1107600 -326.17069 -326.17069 -12.742507 -21.834482 -0.85703322 -15.536007 -326.17069 0 1107700 -326.1707 -326.1707 -0.075165601 -0.3017361 0.075532997 0.00070630122 -326.1707 0 1107800 -326.1707 -326.1707 -0.20106579 -0.27869617 -0.10682504 -0.21767618 -326.1707 0 1107895 -326.1707 -326.1707 0.0061058519 -0.0018214988 0.013008042 0.0071310124 -326.1707 0 Loop time of 0.628776 on 1 procs for 418 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 = -326.168049083 -326.170701188 -326.170701188 Force two-norm initial, final = 0.951599 1.90702e-05 Force max component initial, final = 0.84812 1.62411e-05 Final line search alpha, max atom move = 1 1.62411e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50106 | 0.50106 | 0.50106 | 0.0 | 79.69 Neigh | 0.050319 | 0.050319 | 0.050319 | 0.0 | 8.00 Comm | 0.02223 | 0.02223 | 0.02223 | 0.0 | 3.54 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.13 Other | | 0.05422 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 72 Dangerous builds = 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 : 1107895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107895 -326.10008 -326.10008 122.64639 -201.79972 34.878313 534.86059 -326.10008 0 1107900 -326.10118 -326.10118 35.368287 43.835381 28.87149 33.39799 -326.10118 0 1108000 -326.10171 -326.10171 -13.954672 -10.765137 -23.869638 -7.2292418 -326.10171 0 1108100 -326.10172 -326.10172 -0.30823069 2.0739737 -3.4088564 0.41019058 -326.10172 0 1108200 -326.10172 -326.10172 0.48011077 0.86743278 0.16739009 0.40550944 -326.10172 0 1108300 -326.10172 -326.10172 0.0056829788 0.13046635 -0.068776852 -0.044640562 -326.10172 0 1108400 -326.10172 -326.10172 -0.0006341277 9.0533233e-05 -0.0021690554 0.00017613908 -326.10172 0 1108413 -326.10172 -326.10172 -3.6370054e-05 0.0021194267 -3.4482964e-05 -0.0021940539 -326.10172 0 Loop time of 0.757966 on 1 procs for 518 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.100083993 -326.10171827 -326.10171827 Force two-norm initial, final = 0.738033 3.84623e-06 Force max component initial, final = 0.667839 2.7394e-06 Final line search alpha, max atom move = 1 2.7394e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62016 | 0.62016 | 0.62016 | 0.0 | 81.82 Neigh | 0.044052 | 0.044052 | 0.044052 | 0.0 | 5.81 Comm | 0.025699 | 0.025699 | 0.025699 | 0.0 | 3.39 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.13 Other | | 0.0669 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108413 -326.05304 -326.05304 85.436601 -137.50557 24.940605 368.87477 -326.05304 0 1108500 -326.05382 -326.05382 2.5157574 -14.29296 13.527252 8.312981 -326.05382 0 1108600 -326.05382 -326.05382 -0.19610821 -0.914026 0.038361017 0.28734034 -326.05382 0 1108700 -326.05382 -326.05382 -0.58081749 -0.99822242 -0.83419037 0.089960324 -326.05382 0 1108800 -326.05382 -326.05382 0.0019817216 0.0036176336 0.0068591655 -0.0045316344 -326.05382 0 1108822 -326.05382 -326.05382 0.0058527411 -0.0039946337 -0.0024390914 0.023991948 -326.05382 0 Loop time of 0.596877 on 1 procs for 409 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.05304411 -326.053823271 -326.053823271 Force two-norm initial, final = 0.508274 3.71845e-05 Force max component initial, final = 0.460659 2.99607e-05 Final line search alpha, max atom move = 1 2.99607e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49053 | 0.49053 | 0.49053 | 0.0 | 82.18 Neigh | 0.031907 | 0.031907 | 0.031907 | 0.0 | 5.35 Comm | 0.02027 | 0.02027 | 0.02027 | 0.0 | 3.40 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.13 Other | | 0.05326 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 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 : 1108822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108822 -326.02818 -326.02818 11.747091 -93.642494 -12.514523 141.39829 -326.02818 0 1108900 -326.02837 -326.02837 1.0074517 -0.72294448 0.90081466 2.844485 -326.02837 0 1109000 -326.02837 -326.02837 1.4438747 2.1559214 1.8074337 0.36826886 -326.02837 0 1109100 -326.02837 -326.02837 1.355695 1.7354493 1.5969241 0.73471164 -326.02837 0 1109200 -326.02837 -326.02837 -0.4032525 -0.032220495 -0.78306796 -0.39446904 -326.02837 0 1109300 -326.02837 -326.02837 0.2670672 -0.20118693 0.42732956 0.57505897 -326.02837 0 1109400 -326.02837 -326.02837 0.088733786 -0.0043392229 0.045433329 0.22510725 -326.02837 0 1109450 -326.02837 -326.02837 0.0078052665 0.014748371 0.011821871 -0.003154442 -326.02837 0 Loop time of 0.880338 on 1 procs for 628 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.028181099 -326.028372523 -326.028372523 Force two-norm initial, final = 0.221754 2.87682e-05 Force max component initial, final = 0.176601 1.84214e-05 Final line search alpha, max atom move = 1 1.84214e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75388 | 0.75388 | 0.75388 | 0.0 | 85.63 Neigh | 0.015466 | 0.015466 | 0.015466 | 0.0 | 1.76 Comm | 0.028242 | 0.028242 | 0.028242 | 0.0 | 3.21 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 0.14 Other | | 0.08135 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 22 Dangerous builds = 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 : 1109450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109450 -326.02626 -326.02626 -29.523786 -24.699121 -25.345667 -38.526569 -326.02626 0 1109500 -326.02627 -326.02627 -3.4461864 -3.6964041 -4.2045126 -2.4376424 -326.02627 0 1109600 -326.02627 -326.02627 -0.12678431 -0.10352096 -0.13122142 -0.14561054 -326.02627 0 1109700 -326.02627 -326.02627 -0.0030929078 -0.0067374958 -0.0048103894 0.0022691617 -326.02627 0 1109718 -326.02627 -326.02627 -0.0020219074 -0.0058175769 0.00058873347 -0.00083687863 -326.02627 0 Loop time of 0.371714 on 1 procs for 268 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.026262279 -326.026271119 -326.026271119 Force two-norm initial, final = 0.0668253 7.39482e-06 Force max component initial, final = 0.0481195 7.26597e-06 Final line search alpha, max atom move = 1 7.26597e-06 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32062 | 0.32062 | 0.32062 | 0.0 | 86.26 Neigh | 0.0042231 | 0.0042231 | 0.0042231 | 0.0 | 1.14 Comm | 0.011758 | 0.011758 | 0.011758 | 0.0 | 3.16 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.13 Other | | 0.03453 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109718 -326.04733 -326.04733 -36.377801 67.432664 -12.130206 -164.43586 -326.04733 0 1109800 -326.0475 -326.0475 2.3462106 -4.8976919 4.2926826 7.643641 -326.0475 0 1109900 -326.0475 -326.0475 0.30811947 -0.72297461 2.9734182 -1.3260852 -326.0475 0 1110000 -326.0475 -326.0475 -0.15437542 -0.40451132 -0.022494821 -0.036120135 -326.0475 0 1110100 -326.0475 -326.0475 -0.0043972059 -0.052402546 0.049911857 -0.010700929 -326.0475 0 1110200 -326.0475 -326.0475 -1.7945823e-05 -4.9360998e-05 1.5060925e-05 -1.9537395e-05 -326.0475 0 1110300 -326.0475 -326.0475 -3.8539339e-06 1.0644144e-05 1.149059e-05 -3.3696536e-05 -326.0475 0 1110400 -326.0475 -326.0475 -4.8363069e-08 -3.7273897e-08 -5.5707069e-08 -5.2108241e-08 -326.0475 0 1110500 -326.0475 -326.0475 -1.8254076e-09 3.1372383e-10 -6.1474991e-09 3.5755255e-10 -326.0475 0 1110600 -326.0475 -326.0475 4.8935909e-10 1.9192767e-09 -9.9725124e-10 5.4605187e-10 -326.0475 0 1110613 -326.0475 -326.0475 2.0701478e-10 1.4754029e-11 -4.2747736e-09 4.881064e-09 -326.0475 0 Loop time of 1.25122 on 1 procs for 895 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 = -326.047330136 -326.047502886 -326.047502886 Force two-norm initial, final = 0.230055 8.46673e-12 Force max component initial, final = 0.205373 6.09634e-12 Final line search alpha, max atom move = 1 6.09634e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0739 | 1.0739 | 1.0739 | 0.0 | 85.83 Neigh | 0.01963 | 0.01963 | 0.01963 | 0.0 | 1.57 Comm | 0.039797 | 0.039797 | 0.039797 | 0.0 | 3.18 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.02 Modify | 0.0017643 | 0.0017643 | 0.0017643 | 0.0 | 0.14 Other | | 0.1158 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110613 -326.091 -326.091 -41.815634 172.85314 -14.25882 -284.04123 -326.091 0 1110700 -326.09156 -326.09156 -0.76880537 -8.9271721 10.084246 -3.4634903 -326.09156 0 1110800 -326.09156 -326.09156 0.043517497 0.01682698 -0.076051327 0.18977684 -326.09156 0 1110891 -326.09156 -326.09156 -0.023428445 -0.0083556571 -0.038033975 -0.023895703 -326.09156 0 Loop time of 0.420867 on 1 procs for 278 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.090996348 -326.091564827 -326.091564827 Force two-norm initial, final = 0.42999 5.89936e-05 Force max component initial, final = 0.354738 4.7499e-05 Final line search alpha, max atom move = 1 4.7499e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33403 | 0.33403 | 0.33403 | 0.0 | 79.37 Neigh | 0.035003 | 0.035003 | 0.035003 | 0.0 | 8.32 Comm | 0.014885 | 0.014885 | 0.014885 | 0.0 | 3.54 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.13 Other | | 0.03634 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 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 : 1110891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110891 -326.15634 -326.15634 -78.953784 231.58667 -24.305914 -444.14211 -326.15634 0 1110900 -326.15729 -326.15729 -75.547603 -34.970411 -160.70889 -30.963512 -326.15729 0 1111000 -326.15768 -326.15768 4.4146215 8.7282741 5.6216451 -1.1060548 -326.15768 0 1111100 -326.15768 -326.15768 0.0096667363 0.086018988 -0.75275207 0.69573329 -326.15768 0 1111200 -326.15769 -326.15769 -0.0052475141 0.060348559 -0.072634267 -0.0034568339 -326.15769 0 1111300 -326.15769 -326.15769 -0.0018369852 -0.060456611 -0.012786805 0.06773246 -326.15769 0 1111400 -326.15769 -326.15769 -0.00036925925 -0.0005623839 -0.00025276525 -0.00029262858 -326.15769 0 1111422 -326.15769 -326.15769 -0.00023454103 -0.00037377688 -0.00024848933 -8.1356882e-05 -326.15769 0 Loop time of 0.780408 on 1 procs for 531 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.156339198 -326.157685672 -326.157685672 Force two-norm initial, final = 0.647554 7.86395e-07 Force max component initial, final = 0.554649 4.66665e-07 Final line search alpha, max atom move = 1 4.66665e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6374 | 0.6374 | 0.6374 | 0.0 | 81.68 Neigh | 0.046221 | 0.046221 | 0.046221 | 0.0 | 5.92 Comm | 0.026644 | 0.026644 | 0.026644 | 0.0 | 3.41 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.13 Other | | 0.06893 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111422 -326.24185 -326.24185 -129.18327 272.26177 -29.01508 -630.7965 -326.24185 0 1111500 -326.24423 -326.24423 -9.339688 -10.600535 -19.060616 1.6420873 -326.24423 0 1111600 -326.24428 -326.24428 0.60163827 1.8789377 -1.1722184 1.0981955 -326.24428 0 1111700 -326.24428 -326.24428 -0.92974002 -0.74973776 -0.044716119 -1.9947662 -326.24428 0 1111800 -326.24428 -326.24428 -0.052394887 -0.078015176 -0.39730599 0.3181365 -326.24428 0 1111900 -326.24428 -326.24428 0.36866487 0.49050187 0.50982715 0.1056656 -326.24428 0 1112000 -326.24428 -326.24428 0.026723189 0.027183125 0.042207679 0.010778762 -326.24428 0 1112100 -326.24428 -326.24428 -0.0078928461 -0.015553321 0.033582527 -0.041707744 -326.24428 0 1112200 -326.24428 -326.24428 0.00036889206 -0.0021953919 -0.0026231522 0.0059252203 -326.24428 0 1112300 -326.24428 -326.24428 -1.4006798e-06 -1.3683714e-06 -1.3953872e-06 -1.4382809e-06 -326.24428 0 1112399 -326.24428 -326.24428 -1.0338439e-09 -7.8701151e-09 -3.8328392e-10 5.1518673e-09 -326.24428 0 Loop time of 1.41581 on 1 procs for 977 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.241848711 -326.24428014 -326.24428014 Force two-norm initial, final = 0.885144 1.4794e-11 Force max component initial, final = 0.787652 9.82387e-12 Final line search alpha, max atom move = 1 9.82387e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.172 | 1.172 | 1.172 | 0.0 | 82.78 Neigh | 0.066829 | 0.066829 | 0.066829 | 0.0 | 4.72 Comm | 0.047745 | 0.047745 | 0.047745 | 0.0 | 3.37 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.02 Modify | 0.0018904 | 0.0018904 | 0.0018904 | 0.0 | 0.13 Other | | 0.127 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112399 -326.34521 -326.34521 -157.28084 312.4008 -36.072169 -748.17117 -326.34521 0 1112400 -326.34545 -326.34545 106.89616 156.76902 61.380052 102.53939 -326.34545 0 1112500 -326.34869 -326.34869 1.7580457 12.856457 -8.6719293 1.0896097 -326.34869 0 1112600 -326.34871 -326.34871 -0.52962052 0.021636073 -0.65844041 -0.95205723 -326.34871 0 1112700 -326.34871 -326.34871 1.5622346 0.82078942 1.4568125 2.4091018 -326.34871 0 1112800 -326.34871 -326.34871 0.43836928 -0.28900676 0.0063147142 1.5977999 -326.34871 0 1112900 -326.34871 -326.34871 -0.014044893 0.0080459496 -0.049753424 -0.00042720598 -326.34871 0 1113000 -326.34871 -326.34871 -0.0016271838 -0.0007788419 -0.0016201663 -0.0024825432 -326.34871 0 1113006 -326.34871 -326.34871 -0.0012737452 0.0064142356 -0.0013767648 -0.0088587063 -326.34871 0 Loop time of 0.926 on 1 procs for 607 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.345208954 -326.348713828 -326.348713828 Force two-norm initial, final = 1.04533 1.38829e-05 Force max component initial, final = 0.934045 1.10607e-05 Final line search alpha, max atom move = 1 1.10607e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73594 | 0.73594 | 0.73594 | 0.0 | 79.48 Neigh | 0.077109 | 0.077109 | 0.077109 | 0.0 | 8.33 Comm | 0.032549 | 0.032549 | 0.032549 | 0.0 | 3.52 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.13 Other | | 0.07903 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113006 -326.46201 -326.46201 -159.82701 360.90929 -49.146574 -791.24375 -326.46201 0 1113100 -326.46629 -326.46629 45.515294 52.102806 32.396106 52.046968 -326.46629 0 1113200 -326.46637 -326.46637 3.4198111 5.472122 3.5795735 1.2077379 -326.46637 0 1113300 -326.46638 -326.46638 -1.6837805 -1.6338526 -1.7887935 -1.6286955 -326.46638 0 1113400 -326.46638 -326.46638 0.1934408 0.61829197 -0.0246657 -0.013303855 -326.46638 0 1113500 -326.46638 -326.46638 0.085845559 0.11751627 0.19851642 -0.058496013 -326.46638 0 1113600 -326.46638 -326.46638 0.0027753922 0.0026368542 0.00061578345 0.0050735389 -326.46638 0 1113649 -326.46638 -326.46638 0.0076359572 0.0062388218 -0.00018769704 0.016856747 -326.46638 0 Loop time of 1.03624 on 1 procs for 643 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.462010432 -326.466382027 -326.466382027 Force two-norm initial, final = 1.12448 2.24798e-05 Force max component initial, final = 0.987606 2.10421e-05 Final line search alpha, max atom move = 1 2.10421e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77304 | 0.77304 | 0.77304 | 0.0 | 74.60 Neigh | 0.13783 | 0.13783 | 0.13783 | 0.0 | 13.30 Comm | 0.039366 | 0.039366 | 0.039366 | 0.0 | 3.80 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0012395 | 0.0012395 | 0.0012395 | 0.0 | 0.12 Other | | 0.08459 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 198 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113649 -326.58805 -326.58805 -172.16824 374.0442 -46.403871 -844.14506 -326.58805 0 1113700 -326.59289 -326.59289 -19.500338 -68.756751 -51.305784 61.56152 -326.59289 0 1113800 -326.59318 -326.59318 2.0602437 2.0108906 -8.6259292 12.79577 -326.59318 0 1113900 -326.59321 -326.59321 0.24986719 0.27777204 0.18964774 0.28218178 -326.59321 0 1114000 -326.59321 -326.59321 -0.065395018 -0.15864691 0.013436248 -0.050974389 -326.59321 0 1114099 -326.59321 -326.59321 0.0081183127 -0.0070682356 0.014907392 0.016515781 -326.59321 0 Loop time of 0.730764 on 1 procs for 450 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 = -326.588048546 -326.593207241 -326.593207241 Force two-norm initial, final = 1.19384 3.76462e-05 Force max component initial, final = 1.05333 2.06113e-05 Final line search alpha, max atom move = 1 2.06113e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54068 | 0.54068 | 0.54068 | 0.0 | 73.99 Neigh | 0.10211 | 0.10211 | 0.10211 | 0.0 | 13.97 Comm | 0.028158 | 0.028158 | 0.028158 | 0.0 | 3.85 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.12 Other | | 0.05881 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 146 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114099 -326.71633 -326.71633 -172.51321 365.71007 -37.697655 -845.55205 -326.71633 0 1114100 -326.71665 -326.71665 124.49778 177.29504 67.900672 128.29762 -326.71665 0 1114200 -326.72162 -326.72162 7.5015343 9.8944824 7.8232328 4.7868878 -326.72162 0 1114300 -326.72165 -326.72165 -0.015042869 -0.79377085 -0.54211026 1.2907525 -326.72165 0 1114400 -326.72165 -326.72165 0.75419834 2.1075766 1.5179793 -1.3629609 -326.72165 0 1114500 -326.72165 -326.72165 -0.011374722 0.082773202 -0.14162157 0.024724203 -326.72165 0 1114600 -326.72165 -326.72165 -0.044606445 -0.026940417 -0.035110645 -0.071768274 -326.72165 0 1114700 -326.72165 -326.72165 -0.044893905 -0.019649383 -0.043768431 -0.071263902 -326.72165 0 1114800 -326.72165 -326.72165 -0.025418524 0.015255011 -0.069019453 -0.022491131 -326.72165 0 1114900 -326.72165 -326.72165 -0.00035806949 0.00047888356 5.8108494e-05 -0.0016112005 -326.72165 0 1115000 -326.72165 -326.72165 -4.0984278e-07 9.1159139e-07 -1.162159e-06 -9.7896072e-07 -326.72165 0 1115100 -326.72165 -326.72165 -2.068434e-09 4.7080041e-09 -4.1310613e-09 -6.7822448e-09 -326.72165 0 1115143 -326.72165 -326.72165 7.9890428e-09 4.4034771e-09 -2.534951e-09 2.2098602e-08 -326.72165 0 Loop time of 1.49357 on 1 procs for 1044 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.71632904 -326.72165456 -326.72165456 Force two-norm initial, final = 1.19139 4.17403e-11 Force max component initial, final = 1.05481 2.75718e-11 Final line search alpha, max atom move = 1 2.75718e-11 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2549 | 1.2549 | 1.2549 | 0.0 | 84.02 Neigh | 0.052812 | 0.052812 | 0.052812 | 0.0 | 3.54 Comm | 0.04881 | 0.04881 | 0.04881 | 0.0 | 3.27 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.02 Modify | 0.0019877 | 0.0019877 | 0.0019877 | 0.0 | 0.13 Other | | 0.1347 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115143 -326.83859 -326.83859 -194.29686 281.01678 -23.365438 -840.54192 -326.83859 0 1115200 -326.84323 -326.84323 -51.727587 -18.652839 -73.807251 -62.722672 -326.84323 0 1115300 -326.8436 -326.8436 2.3002705 -0.17611523 5.1813173 1.8956095 -326.8436 0 1115400 -326.84361 -326.84361 3.9529807 0.77448728 6.7148941 4.3695608 -326.84361 0 1115500 -326.84361 -326.84361 -0.014611713 -0.044890753 -0.058402216 0.05945783 -326.84361 0 1115600 -326.84361 -326.84361 -0.0165666 -0.0015817081 -0.021662535 -0.026455556 -326.84361 0 1115700 -326.84361 -326.84361 -0.0010992833 -0.0029963375 -0.00058799439 0.000286482 -326.84361 0 1115800 -326.84361 -326.84361 -0.00011837862 -0.00032890465 3.5906023e-05 -6.2137244e-05 -326.84361 0 1115813 -326.84361 -326.84361 1.0204075e-05 1.5569851e-05 1.9863803e-07 1.4843736e-05 -326.84361 0 Loop time of 1.03271 on 1 procs for 670 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.838594496 -326.843610983 -326.843610983 Force two-norm initial, final = 1.14508 3.84564e-08 Force max component initial, final = 1.04829 1.94087e-08 Final line search alpha, max atom move = 1 1.94087e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80689 | 0.80689 | 0.80689 | 0.0 | 78.13 Neigh | 0.099995 | 0.099995 | 0.099995 | 0.0 | 9.68 Comm | 0.037232 | 0.037232 | 0.037232 | 0.0 | 3.61 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0013149 | 0.0013149 | 0.0013149 | 0.0 | 0.13 Other | | 0.08704 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 144 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115813 -326.94587 -326.94587 -219.68283 141.90844 -58.986737 -741.97018 -326.94587 0 1115900 -326.94954 -326.94954 -4.1889537 -11.336693 5.0545315 -6.2846991 -326.94954 0 1116000 -326.94964 -326.94964 5.8774854 -0.092232638 7.9955881 9.7291006 -326.94964 0 1116100 -326.94964 -326.94964 -0.021233739 -0.2421711 -0.44826534 0.62673522 -326.94964 0 1116200 -326.94964 -326.94964 -0.83639527 -0.81832562 -0.37312356 -1.3177366 -326.94964 0 1116300 -326.94964 -326.94964 -0.29972379 -0.27154241 -0.25316383 -0.37446514 -326.94964 0 1116400 -326.94964 -326.94964 0.21980857 0.24224313 0.26422767 0.15295492 -326.94964 0 1116500 -326.94964 -326.94964 -0.1352083 -0.16125425 -0.19130693 -0.053063717 -326.94964 0 1116600 -326.94964 -326.94964 0.0025774712 0.0029544633 0.0028689581 0.0019089921 -326.94964 0 1116700 -326.94964 -326.94964 1.7142992e-06 5.1323992e-06 -7.5031275e-06 7.5136259e-06 -326.94964 0 1116800 -326.94964 -326.94964 3.5563759e-08 5.4172374e-08 3.6750918e-08 1.5767985e-08 -326.94964 0 1116900 -326.94964 -326.94964 1.032621e-08 3.8189974e-08 -4.235621e-09 -2.9757239e-09 -326.94964 0 1116905 -326.94964 -326.94964 -1.433962e-08 -1.3325778e-09 -4.4417179e-08 2.7308977e-09 -326.94964 0 Loop time of 1.59074 on 1 procs for 1092 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.945866333 -326.94964301 -326.94964301 Force two-norm initial, final = 0.981136 5.5636e-11 Force max component initial, final = 0.925105 5.53709e-11 Final line search alpha, max atom move = 1 5.53709e-11 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3173 | 1.3173 | 1.3173 | 0.0 | 82.81 Neigh | 0.076874 | 0.076874 | 0.076874 | 0.0 | 4.83 Comm | 0.052911 | 0.052911 | 0.052911 | 0.0 | 3.33 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.02 Modify | 0.002146 | 0.002146 | 0.002146 | 0.0 | 0.13 Other | | 0.1411 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116905 -327.02783 -327.02783 -112.13693 160.62655 34.474473 -531.51182 -327.02783 0 1117000 -327.02991 -327.02991 1.0821251 -4.3768832 7.8737787 -0.25052022 -327.02991 0 1117100 -327.02993 -327.02993 0.19319384 0.72972058 -0.11613438 -0.034004675 -327.02993 0 1117200 -327.02993 -327.02993 0.477887 0.70505911 0.62589552 0.10270638 -327.02993 0 1117300 -327.02993 -327.02993 0.03217498 -0.042384987 0.048665977 0.09024395 -327.02993 0 1117376 -327.02993 -327.02993 0.0087750438 -0.0027622616 0.0038116699 0.025275723 -327.02993 0 Loop time of 0.709979 on 1 procs for 471 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.027828598 -327.029929361 -327.029929361 Force two-norm initial, final = 0.719785 3.22291e-05 Force max component initial, final = 0.662537 3.15102e-05 Final line search alpha, max atom move = 1 3.15102e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57185 | 0.57185 | 0.57185 | 0.0 | 80.55 Neigh | 0.050019 | 0.050019 | 0.050019 | 0.0 | 7.05 Comm | 0.024627 | 0.024627 | 0.024627 | 0.0 | 3.47 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.13 Other | | 0.06243 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117376 -327.07469 -327.07469 -74.423454 20.183843 58.752441 -302.20665 -327.07469 0 1117400 -327.07524 -327.07524 -55.746314 -79.056875 -19.023242 -69.158823 -327.07524 0 1117500 -327.07535 -327.07535 7.7012678 4.2902153 8.0393548 10.774233 -327.07535 0 1117600 -327.07536 -327.07536 -0.047510534 -1.0288957 -2.4699316 3.3562957 -327.07536 0 1117700 -327.07536 -327.07536 -0.13044419 -0.24263584 0.034635186 -0.18333192 -327.07536 0 1117800 -327.07536 -327.07536 -0.002152205 0.067645704 -0.01233193 -0.061770389 -327.07536 0 1117900 -327.07536 -327.07536 0.0060228197 -0.026253801 0.13980626 -0.095484 -327.07536 0 1117944 -327.07536 -327.07536 -5.6814758e-05 -7.4762801e-05 -1.3194945e-05 -8.2486528e-05 -327.07536 0 Loop time of 0.851509 on 1 procs for 568 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.074694971 -327.075356248 -327.075356248 Force two-norm initial, final = 0.400446 1.10661e-06 Force max component initial, final = 0.376644 2.87879e-07 Final line search alpha, max atom move = 1 2.87879e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68736 | 0.68736 | 0.68736 | 0.0 | 80.72 Neigh | 0.059874 | 0.059874 | 0.059874 | 0.0 | 7.03 Comm | 0.029357 | 0.029357 | 0.029357 | 0.0 | 3.45 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.13 Other | | 0.07365 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 86 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 : 1117944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117944 -327.08209 -327.08209 -47.145588 -217.41434 161.47665 -85.499077 -327.08209 0 1118000 -327.08221 -327.08221 3.310893 -2.2178678 7.0418516 5.1086953 -327.08221 0 1118100 -327.08223 -327.08223 0.026151698 -0.34806101 0.074514691 0.35200141 -327.08223 0 1118200 -327.08223 -327.08223 -0.83674194 -2.2743905 0.54066448 -0.77649975 -327.08223 0 1118300 -327.08223 -327.08223 0.048792457 0.21695953 0.58877415 -0.65935631 -327.08223 0 1118400 -327.08223 -327.08223 -0.028479637 0.010238896 -0.039938662 -0.055739144 -327.08223 0 1118500 -327.08223 -327.08223 0.021355735 0.020799658 0.024739738 0.018527809 -327.08223 0 1118600 -327.08223 -327.08223 0.003667388 0.0041670886 0.001850107 0.0049849684 -327.08223 0 1118644 -327.08223 -327.08223 0.00019477929 0.00039957256 -6.2260974e-05 0.00024702629 -327.08223 0 Loop time of 1.01345 on 1 procs for 700 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.08208856 -327.082227907 -327.082227907 Force two-norm initial, final = 0.355842 6.14368e-07 Force max component initial, final = 0.270944 4.97989e-07 Final line search alpha, max atom move = 1 4.97989e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84662 | 0.84662 | 0.84662 | 0.0 | 83.54 Neigh | 0.04169 | 0.04169 | 0.04169 | 0.0 | 4.11 Comm | 0.033307 | 0.033307 | 0.033307 | 0.0 | 3.29 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.0013468 | 0.0013468 | 0.0013468 | 0.0 | 0.13 Other | | 0.09028 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118644 -327.05 -327.05 83.885568 -157.93429 168.45449 241.1365 -327.05 0 1118700 -327.05045 -327.05045 0.8282918 -2.351546 3.9107691 0.92565237 -327.05045 0 1118800 -327.05046 -327.05046 -0.20521016 2.2636497 -0.32441431 -2.5548658 -327.05046 0 1118900 -327.05046 -327.05046 -0.19398717 -0.4745658 0.26827212 -0.37566784 -327.05046 0 1119000 -327.05046 -327.05046 -0.0044944263 -0.053259865 -0.035577598 0.075354184 -327.05046 0 1119100 -327.05046 -327.05046 -2.2757946e-06 -5.6826778e-06 -6.1972619e-06 5.0525558e-06 -327.05046 0 1119200 -327.05046 -327.05046 6.5122707e-08 -1.655802e-06 1.9538168e-06 -1.0264666e-07 -327.05046 0 1119300 -327.05046 -327.05046 7.1501044e-09 2.3343901e-08 1.2853096e-08 -1.4746684e-08 -327.05046 0 1119314 -327.05046 -327.05046 1.4737715e-08 1.5986291e-08 7.4660444e-09 2.0760808e-08 -327.05046 0 Loop time of 0.959051 on 1 procs for 670 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.050001338 -327.05046252 -327.05046252 Force two-norm initial, final = 0.426231 3.53443e-11 Force max component initial, final = 0.300488 2.58702e-11 Final line search alpha, max atom move = 1 2.58702e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80793 | 0.80793 | 0.80793 | 0.0 | 84.24 Neigh | 0.032045 | 0.032045 | 0.032045 | 0.0 | 3.34 Comm | 0.031146 | 0.031146 | 0.031146 | 0.0 | 3.25 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.0012693 | 0.0012693 | 0.0012693 | 0.0 | 0.13 Other | | 0.08647 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 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 : 1119314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119314 -326.98482 -326.98482 121.43314 -253.27173 151.14527 466.42588 -326.98482 0 1119400 -326.98631 -326.98631 -11.625932 -2.3555969 -11.499072 -21.023127 -326.98631 0 1119500 -326.98633 -326.98633 0.1206516 -0.23631331 0.15622176 0.44204636 -326.98633 0 1119600 -326.98633 -326.98633 0.0066647701 -0.04356926 0.13676116 -0.073197592 -326.98633 0 1119700 -326.98633 -326.98633 0.00012254936 0.00011812544 0.00013286525 0.0001166574 -326.98633 0 1119752 -326.98633 -326.98633 1.5059587e-07 -4.6605306e-06 -1.4133439e-06 6.5256621e-06 -326.98633 0 Loop time of 0.664239 on 1 procs for 438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.984821556 -326.986327601 -326.986327601 Force two-norm initial, final = 0.708678 1.017e-08 Force max component initial, final = 0.581279 8.13185e-09 Final line search alpha, max atom move = 1 8.13185e-09 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52787 | 0.52787 | 0.52787 | 0.0 | 79.47 Neigh | 0.055597 | 0.055597 | 0.055597 | 0.0 | 8.37 Comm | 0.02325 | 0.02325 | 0.02325 | 0.0 | 3.50 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.13 Other | | 0.05657 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119752 -326.8955 -326.8955 146.901 -358.8368 165.88135 633.65843 -326.8955 0 1119800 -326.89812 -326.89812 -45.964196 -52.451371 -19.747933 -65.693284 -326.89812 0 1119900 -326.89823 -326.89823 -0.33899116 0.41968084 -1.6255453 0.18889097 -326.89823 0 1120000 -326.89823 -326.89823 0.70389763 -0.010849545 1.7020584 0.42048403 -326.89823 0 1120100 -326.89823 -326.89823 -0.0095935936 -0.28675137 0.22653841 0.031432172 -326.89823 0 1120200 -326.89823 -326.89823 0.0037917068 0.018250435 0.015646594 -0.022521909 -326.89823 0 1120300 -326.89823 -326.89823 1.1385828e-05 0.00017657477 -7.0055056e-05 -7.2362228e-05 -326.89823 0 1120400 -326.89823 -326.89823 5.0853524e-08 1.3285995e-07 1.7299703e-07 -1.5329641e-07 -326.89823 0 1120405 -326.89823 -326.89823 -7.1822819e-06 -1.0330143e-05 -9.3207897e-06 -1.8959129e-06 -326.89823 0 Loop time of 0.964163 on 1 procs for 653 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.895497319 -326.898229177 -326.898229177 Force two-norm initial, final = 0.958771 1.75338e-08 Force max component initial, final = 0.789793 1.28817e-08 Final line search alpha, max atom move = 1 1.28817e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78843 | 0.78843 | 0.78843 | 0.0 | 81.77 Neigh | 0.057177 | 0.057177 | 0.057177 | 0.0 | 5.93 Comm | 0.032627 | 0.032627 | 0.032627 | 0.0 | 3.38 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.03 Modify | 0.0012317 | 0.0012317 | 0.0012317 | 0.0 | 0.13 Other | | 0.08446 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120405 -326.79354 -326.79354 205.19741 -349.17105 217.96088 746.80241 -326.79354 0 1120500 -326.79725 -326.79725 15.844041 27.103881 8.2268442 12.201399 -326.79725 0 1120600 -326.79728 -326.79728 1.4522159 1.3173204 0.78694638 2.2523809 -326.79728 0 1120700 -326.79728 -326.79728 -0.011955575 1.1331778 -0.7520994 -0.41694513 -326.79728 0 1120800 -326.79728 -326.79728 -0.0028784943 0.061496439 -0.067550195 -0.0025817272 -326.79728 0 1120852 -326.79728 -326.79728 -0.00071743629 0.00049887393 -0.0011614666 -0.0014897162 -326.79728 0 Loop time of 0.694016 on 1 procs for 447 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.793540118 -326.797277574 -326.797277574 Force two-norm initial, final = 1.09633 1.28724e-05 Force max component initial, final = 0.930996 3.06127e-06 Final line search alpha, max atom move = 1 3.06127e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53849 | 0.53849 | 0.53849 | 0.0 | 77.59 Neigh | 0.071331 | 0.071331 | 0.071331 | 0.0 | 10.28 Comm | 0.025085 | 0.025085 | 0.025085 | 0.0 | 3.61 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.12 Other | | 0.05813 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120852 -326.68969 -326.68969 211.61925 -359.03349 181.66837 812.22287 -326.68969 0 1120900 -326.69342 -326.69342 -15.977811 -3.5159813 -4.3195803 -40.09787 -326.69342 0 1121000 -326.69361 -326.69361 0.36600371 -3.1853158 1.3436152 2.9397118 -326.69361 0 1121100 -326.69361 -326.69361 -0.57549292 -1.2870798 -0.25286582 -0.18653311 -326.69361 0 1121200 -326.69361 -326.69361 -0.24002308 -0.17133597 -0.31189273 -0.23684054 -326.69361 0 1121300 -326.69361 -326.69361 -0.10690219 -0.014496532 -0.12218474 -0.1840253 -326.69361 0 1121375 -326.69361 -326.69361 1.0873105e-06 2.5888829e-05 -0.00040017569 0.0003775488 -326.69361 0 Loop time of 0.779411 on 1 procs for 523 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 = -326.689689583 -326.693612691 -326.693612691 Force two-norm initial, final = 1.16363 9.82161e-07 Force max component initial, final = 1.01281 4.99055e-07 Final line search alpha, max atom move = 1 4.99055e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62776 | 0.62776 | 0.62776 | 0.0 | 80.54 Neigh | 0.055673 | 0.055673 | 0.055673 | 0.0 | 7.14 Comm | 0.027003 | 0.027003 | 0.027003 | 0.0 | 3.46 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.13 Other | | 0.06784 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121375 -326.59133 -326.59133 204.54857 -333.46125 166.12126 780.98568 -326.59133 0 1121400 -326.59448 -326.59448 7.1183611 64.25885 -130.60253 87.698767 -326.59448 0 1121500 -326.59487 -326.59487 -12.042222 -18.496769 -0.52784997 -17.102048 -326.59487 0 1121600 -326.5949 -326.5949 2.1680739 0.11168868 4.6455423 1.7469907 -326.5949 0 1121700 -326.5949 -326.5949 -0.70818659 -3.7288015 2.9585136 -1.3542718 -326.5949 0 1121800 -326.5949 -326.5949 0.058109194 0.24123344 0.14248941 -0.20939527 -326.5949 0 1121900 -326.5949 -326.5949 -0.20855773 0.1651422 -0.066156144 -0.72465923 -326.5949 0 1122000 -326.5949 -326.5949 -0.010403438 -0.048663245 0.076122681 -0.058669749 -326.5949 0 1122100 -326.5949 -326.5949 -0.0040895689 -0.018629511 -0.022281257 0.028642061 -326.5949 0 1122164 -326.5949 -326.5949 -2.3974829e-06 5.5691552e-05 -4.0986522e-05 -2.1897478e-05 -326.5949 0 Loop time of 1.19114 on 1 procs for 789 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.591332198 -326.594902485 -326.594902485 Force two-norm initial, final = 1.11111 3.57322e-07 Force max component initial, final = 0.974093 7.26693e-08 Final line search alpha, max atom move = 1 7.26693e-08 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95005 | 0.95005 | 0.95005 | 0.0 | 79.76 Neigh | 0.093666 | 0.093666 | 0.093666 | 0.0 | 7.86 Comm | 0.042192 | 0.042192 | 0.042192 | 0.0 | 3.54 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.02 Modify | 0.0015149 | 0.0015149 | 0.0015149 | 0.0 | 0.13 Other | | 0.1034 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 134 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122164 -326.5042 -326.5042 152.92805 -314.67992 119.97384 653.49023 -326.5042 0 1122200 -326.50664 -326.50664 0.028845814 -1.7434461 7.0932405 -5.263257 -326.50664 0 1122300 -326.5068 -326.5068 -3.9990677 -3.7559496 -5.2313757 -3.0098778 -326.5068 0 1122400 -326.50682 -326.50682 -1.929143 -2.1403682 -1.8511411 -1.7959197 -326.50682 0 1122500 -326.50682 -326.50682 0.1174888 0.034034729 0.16829991 0.15013177 -326.50682 0 1122600 -326.50682 -326.50682 -0.00035262881 -0.0021278271 -0.0014654488 0.0025353895 -326.50682 0 1122700 -326.50682 -326.50682 9.6163203e-07 6.0413072e-07 9.9526326e-07 1.2855021e-06 -326.50682 0 1122800 -326.50682 -326.50682 -1.3009753e-08 7.7886266e-08 -1.2625737e-07 9.34184e-09 -326.50682 0 1122827 -326.50682 -326.50682 -3.9191796e-09 1.1999726e-08 -8.9674381e-09 -1.4789826e-08 -326.50682 0 Loop time of 0.982289 on 1 procs for 663 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 = -326.504204021 -326.506819598 -326.506819598 Force two-norm initial, final = 0.945656 2.75828e-11 Force max component initial, final = 0.815264 1.84494e-11 Final line search alpha, max atom move = 1 1.84494e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79529 | 0.79529 | 0.79529 | 0.0 | 80.96 Neigh | 0.065766 | 0.065766 | 0.065766 | 0.0 | 6.70 Comm | 0.033994 | 0.033994 | 0.033994 | 0.0 | 3.46 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.0012753 | 0.0012753 | 0.0012753 | 0.0 | 0.13 Other | | 0.08577 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122827 -326.43183 -326.43183 110.87384 -286.0879 82.496455 536.21297 -326.43183 0 1122900 -326.43354 -326.43354 8.3949724 46.204449 1.9266826 -22.946214 -326.43354 0 1123000 -326.43358 -326.43358 -4.1768081 -5.2956793 -3.9932771 -3.241468 -326.43358 0 1123100 -326.43358 -326.43358 0.031809744 -0.05548284 0.019479078 0.13143299 -326.43358 0 1123200 -326.43358 -326.43358 0.010774176 0.14574065 -0.26888826 0.15547014 -326.43358 0 1123300 -326.43358 -326.43358 0.00067544095 -0.00090001225 -0.00037834673 0.0033046818 -326.43358 0 1123400 -326.43358 -326.43358 2.4187841e-07 1.9991882e-07 5.7065857e-07 -4.4942162e-08 -326.43358 0 1123479 -326.43358 -326.43358 -2.6942201e-07 -1.1754165e-07 -4.1466049e-07 -2.7606388e-07 -326.43358 0 Loop time of 0.968268 on 1 procs for 652 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 = -326.431826787 -326.433578595 -326.433578595 Force two-norm initial, final = 0.788044 6.39994e-10 Force max component initial, final = 0.669077 5.17442e-10 Final line search alpha, max atom move = 1 5.17442e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78095 | 0.78095 | 0.78095 | 0.0 | 80.65 Neigh | 0.068379 | 0.068379 | 0.068379 | 0.0 | 7.06 Comm | 0.033381 | 0.033381 | 0.033381 | 0.0 | 3.45 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.0012469 | 0.0012469 | 0.0012469 | 0.0 | 0.13 Other | | 0.08415 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123479 -326.37817 -326.37817 78.103766 -220.64328 55.312431 399.64214 -326.37817 0 1123500 -326.37904 -326.37904 -6.7376784 -9.2621415 -12.031033 1.0801388 -326.37904 0 1123600 -326.37913 -326.37913 1.0321964 7.8354277 -4.4593126 -0.27952594 -326.37913 0 1123700 -326.37913 -326.37913 0.82715563 2.4474449 0.083791831 -0.049769789 -326.37913 0 1123800 -326.37913 -326.37913 -0.026015378 -0.39009622 1.1231321 -0.811082 -326.37913 0 1123900 -326.37913 -326.37913 0.01898478 -0.024307508 0.10352181 -0.022259959 -326.37913 0 1124000 -326.37913 -326.37913 0.00023901253 0.0005394864 -5.4357431e-05 0.00023190863 -326.37913 0 1124070 -326.37913 -326.37913 3.4811864e-06 5.8059987e-06 9.660073e-06 -5.0225126e-06 -326.37913 0 Loop time of 0.85913 on 1 procs for 591 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 = -326.378168669 -326.37913451 -326.37913451 Force two-norm initial, final = 0.590452 2.51247e-08 Force max component initial, final = 0.498736 1.2056e-08 Final line search alpha, max atom move = 1 1.2056e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70816 | 0.70816 | 0.70816 | 0.0 | 82.43 Neigh | 0.044264 | 0.044264 | 0.044264 | 0.0 | 5.15 Comm | 0.028852 | 0.028852 | 0.028852 | 0.0 | 3.36 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.13 Other | | 0.07656 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 64 Dangerous builds = 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 : 1124070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124070 -326.34433 -326.34433 60.435103 -116.79914 43.313569 254.79088 -326.34433 0 1124100 -326.3447 -326.3447 12.435393 28.254544 7.9606833 1.0909516 -326.3447 0 1124200 -326.34473 -326.34473 -1.2781058 -1.3747919 2.8242967 -5.2838222 -326.34473 0 1124300 -326.34473 -326.34473 -0.91166496 -0.89227484 -0.016392096 -1.8263279 -326.34473 0 1124400 -326.34473 -326.34473 -0.29418856 -0.18068553 -0.66127819 -0.040601951 -326.34473 0 1124500 -326.34473 -326.34473 -0.0086028162 0.02869259 -0.026331326 -0.028169712 -326.34473 0 1124600 -326.34473 -326.34473 -0.00074122978 -0.0022271545 0.00041172367 -0.00040825855 -326.34473 0 1124677 -326.34473 -326.34473 2.7699724e-06 1.7672565e-05 2.0327852e-05 -2.96905e-05 -326.34473 0 Loop time of 0.855546 on 1 procs for 607 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.344331715 -326.344727657 -326.344727657 Force two-norm initial, final = 0.364906 1.08232e-07 Force max component initial, final = 0.318 3.70551e-08 Final line search alpha, max atom move = 1 3.70551e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72594 | 0.72594 | 0.72594 | 0.0 | 84.85 Neigh | 0.022326 | 0.022326 | 0.022326 | 0.0 | 2.61 Comm | 0.02774 | 0.02774 | 0.02774 | 0.0 | 3.24 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.13 Other | | 0.07821 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 1124677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124677 -326.33129 -326.33129 24.207893 -39.249377 16.71063 95.162424 -326.33129 0 1124700 -326.33135 -326.33135 -1.2429428 0.44376864 -3.015337 -1.1572599 -326.33135 0 1124800 -326.33135 -326.33135 0.10116667 0.25810923 0.31706027 -0.27166948 -326.33135 0 1124900 -326.33135 -326.33135 0.13084351 0.020618653 0.49092113 -0.11900926 -326.33135 0 1124999 -326.33135 -326.33135 -0.003543099 -0.0016772813 -0.0063473258 -0.0026046899 -326.33135 0 Loop time of 0.459744 on 1 procs for 322 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.331288352 -326.331352206 -326.331352206 Force two-norm initial, final = 0.134846 1.13739e-05 Force max component initial, final = 0.11878 7.92274e-06 Final line search alpha, max atom move = 1 7.92274e-06 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38924 | 0.38924 | 0.38924 | 0.0 | 84.67 Neigh | 0.012558 | 0.012558 | 0.012558 | 0.0 | 2.73 Comm | 0.014961 | 0.014961 | 0.014961 | 0.0 | 3.25 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.14 Other | | 0.04226 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 1124999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124999 -326.33983 -326.33983 -47.322349 16.494479 -39.837419 -118.62411 -326.33983 0 1125000 -326.33984 -326.33984 16.939507 35.314194 12.64561 2.8587165 -326.33984 0 1125100 -326.33993 -326.33993 1.5372601 1.1812379 1.147133 2.2834093 -326.33993 0 1125200 -326.33993 -326.33993 0.77801793 0.88451076 0.20048245 1.2490606 -326.33993 0 1125300 -326.33993 -326.33993 0.62378984 -0.1105203 0.54592993 1.4359599 -326.33993 0 1125400 -326.33993 -326.33993 -0.32980297 -0.50735066 0.080441796 -0.56250003 -326.33993 0 1125500 -326.33993 -326.33993 0.091195024 -0.0026121403 0.22487082 0.051326393 -326.33993 0 1125600 -326.33993 -326.33993 -0.0077279122 -0.10380348 0.074739249 0.0058804985 -326.33993 0 1125700 -326.33993 -326.33993 -0.029624465 -0.071459738 -0.0010735844 -0.016340074 -326.33993 0 1125800 -326.33993 -326.33993 -1.4308265e-05 -1.8398933e-05 -9.2401597e-06 -1.5285702e-05 -326.33993 0 1125832 -326.33993 -326.33993 -9.7080019e-05 -0.00010265905 -0.00011944934 -6.9131663e-05 -326.33993 0 Loop time of 1.16685 on 1 procs for 833 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 = -326.339834689 -326.339929608 -326.339929608 Force two-norm initial, final = 0.161655 2.22629e-07 Force max component initial, final = 0.148068 1.49093e-07 Final line search alpha, max atom move = 1 1.49093e-07 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99428 | 0.99428 | 0.99428 | 0.0 | 85.21 Neigh | 0.025009 | 0.025009 | 0.025009 | 0.0 | 2.14 Comm | 0.037686 | 0.037686 | 0.037686 | 0.0 | 3.23 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.02 Modify | 0.0016985 | 0.0016985 | 0.0016985 | 0.0 | 0.15 Other | | 0.1079 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 1125832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125832 -326.37057 -326.37057 -51.949284 131.63651 -57.389731 -230.09463 -326.37057 0 1125900 -326.37091 -326.37091 5.3709916 3.8699755 7.9225702 4.3204292 -326.37091 0 1126000 -326.37091 -326.37091 0.079802252 -0.51126793 0.41882753 0.33184716 -326.37091 0 1126100 -326.37091 -326.37091 -0.038542951 -0.40721563 0.29689808 -0.0053113034 -326.37091 0 1126200 -326.37091 -326.37091 -0.21256277 0.48598558 -1.1746304 0.050956463 -326.37091 0 1126300 -326.37091 -326.37091 -0.01736854 -0.16938151 0.2147265 -0.097450615 -326.37091 0 1126400 -326.37091 -326.37091 -7.4744579e-05 -0.00090205842 0.0028414119 -0.0021635872 -326.37091 0 1126500 -326.37091 -326.37091 4.0591498e-06 -2.9777175e-06 2.8408482e-06 1.2314319e-05 -326.37091 0 1126600 -326.37091 -326.37091 -3.9614697e-07 1.0005309e-08 -9.9136526e-07 -2.0708096e-07 -326.37091 0 1126636 -326.37091 -326.37091 5.5689158e-09 9.4901143e-09 5.8559173e-09 1.3607157e-09 -326.37091 0 Loop time of 1.12837 on 1 procs for 804 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 = -326.37057305 -326.370911671 -326.370911671 Force two-norm initial, final = 0.348017 1.73069e-11 Force max component initial, final = 0.287192 1.18434e-11 Final line search alpha, max atom move = 1 1.18434e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96356 | 0.96356 | 0.96356 | 0.0 | 85.39 Neigh | 0.02228 | 0.02228 | 0.02228 | 0.0 | 1.97 Comm | 0.036398 | 0.036398 | 0.036398 | 0.0 | 3.23 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.001574 | 0.001574 | 0.001574 | 0.0 | 0.14 Other | | 0.1043 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 32 Dangerous builds = 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 : 1126636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126636 -326.42255 -326.42255 -37.575835 252.69483 -41.207381 -324.21496 -326.42255 0 1126700 -326.42332 -326.42332 -11.750144 -19.896241 -7.1519655 -8.2022246 -326.42332 0 1126800 -326.42334 -326.42334 -1.2572335 -2.1102731 -1.6866104 0.025182951 -326.42334 0 1126900 -326.42334 -326.42334 -0.64524048 0.15792636 0.55408129 -2.6477291 -326.42334 0 1127000 -326.42334 -326.42334 0.0075396027 -0.10166553 0.021882305 0.10240203 -326.42334 0 1127100 -326.42334 -326.42334 -0.0070710279 0.0063754033 -0.031400884 0.0038123966 -326.42334 0 1127200 -326.42334 -326.42334 -0.00011676702 -0.0010166633 0.00029326188 0.00037310033 -326.42334 0 1127291 -326.42334 -326.42334 1.2340404e-06 7.2333149e-06 2.5725615e-06 -6.1037551e-06 -326.42334 0 Loop time of 0.954199 on 1 procs for 655 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 = -326.422553784 -326.423339929 -326.423339929 Force two-norm initial, final = 0.53074 1.3769e-08 Force max component initial, final = 0.404641 9.02585e-09 Final line search alpha, max atom move = 1 9.02585e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78277 | 0.78277 | 0.78277 | 0.0 | 82.03 Neigh | 0.051593 | 0.051593 | 0.051593 | 0.0 | 5.41 Comm | 0.032696 | 0.032696 | 0.032696 | 0.0 | 3.43 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0012796 | 0.0012796 | 0.0012796 | 0.0 | 0.13 Other | | 0.08566 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127291 -326.49389 -326.49389 -104.02078 272.06332 -78.032203 -506.09346 -326.49389 0 1127300 -326.49503 -326.49503 -17.402992 85.775619 -206.03471 68.050112 -326.49503 0 1127400 -326.49551 -326.49551 0.3147371 -1.1525003 3.6648642 -1.5681525 -326.49551 0 1127500 -326.49552 -326.49552 0.0090924304 0.72831802 0.16813726 -0.86917799 -326.49552 0 1127600 -326.49552 -326.49552 0.025513189 0.11457024 0.853583 -0.89161367 -326.49552 0 1127700 -326.49552 -326.49552 0.0078129374 0.0151448 0.0022328739 0.0060611385 -326.49552 0 1127800 -326.49552 -326.49552 -0.0026236251 -0.003848266 -0.0021773129 -0.0018452964 -326.49552 0 1127900 -326.49552 -326.49552 1.0450714e-05 -6.8379343e-05 0.00011676709 -1.7035603e-05 -326.49552 0 1128000 -326.49552 -326.49552 -7.2746151e-08 -9.2267923e-07 -5.3367724e-07 1.238118e-06 -326.49552 0 1128031 -326.49552 -326.49552 -1.0716701e-08 1.2426684e-07 7.9111185e-08 -2.3552813e-07 -326.49552 0 Loop time of 1.06179 on 1 procs for 740 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.493888675 -326.495519892 -326.495519892 Force two-norm initial, final = 0.74465 3.50461e-10 Force max component initial, final = 0.631598 2.93961e-10 Final line search alpha, max atom move = 1 2.93961e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88645 | 0.88645 | 0.88645 | 0.0 | 83.49 Neigh | 0.041932 | 0.041932 | 0.041932 | 0.0 | 3.95 Comm | 0.035435 | 0.035435 | 0.035435 | 0.0 | 3.34 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.0014443 | 0.0014443 | 0.0014443 | 0.0 | 0.14 Other | | 0.09628 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 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 : 1128031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128031 -326.58037 -326.58037 -144.23675 296.54759 -113.67115 -615.58667 -326.58037 0 1128100 -326.58275 -326.58275 17.495562 28.460078 11.480953 12.545656 -326.58275 0 1128200 -326.58282 -326.58282 2.1053373 3.2710111 0.23257908 2.8124219 -326.58282 0 1128300 -326.58283 -326.58283 -0.10700732 -0.0048151322 0.25086546 -0.56707228 -326.58283 0 1128400 -326.58283 -326.58283 0.14715554 0.076135013 -0.052295649 0.41762724 -326.58283 0 1128500 -326.58283 -326.58283 0.00034266675 -0.00087417988 -0.001861814 0.0037639941 -326.58283 0 1128518 -326.58283 -326.58283 0.00033614738 0.0023441825 -0.0048110772 0.0034753369 -326.58283 0 Loop time of 0.738263 on 1 procs for 487 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 = -326.580371786 -326.58282678 -326.58282678 Force two-norm initial, final = 0.890666 1.14745e-05 Force max component initial, final = 0.768139 6.00281e-06 Final line search alpha, max atom move = 1 6.00281e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58141 | 0.58141 | 0.58141 | 0.0 | 78.75 Neigh | 0.065394 | 0.065394 | 0.065394 | 0.0 | 8.86 Comm | 0.026605 | 0.026605 | 0.026605 | 0.0 | 3.60 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.13 Other | | 0.06374 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128518 -326.67737 -326.67737 -158.9543 338.70553 -130.75215 -684.81628 -326.67737 0 1128600 -326.68045 -326.68045 -1.8822846 -1.8325649 2.8851766 -6.6994656 -326.68045 0 1128700 -326.68048 -326.68048 0.43083061 0.67208288 0.19759321 0.42281575 -326.68048 0 1128800 -326.68048 -326.68048 -0.57148538 0.17587302 -0.64059435 -1.2497348 -326.68048 0 1128900 -326.68048 -326.68048 -0.010110916 -0.044045701 0.045719266 -0.032006312 -326.68048 0 1129000 -326.68048 -326.68048 0.00087456279 0.00074236192 -0.00055152621 0.0024328527 -326.68048 0 1129017 -326.68048 -326.68048 -0.0010958942 0.0011352787 -0.00035259569 -0.0040703655 -326.68048 0 Loop time of 0.748475 on 1 procs for 499 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 = -326.677368739 -326.680481335 -326.680481335 Force two-norm initial, final = 0.99663 5.75377e-06 Force max component initial, final = 0.854369 5.07871e-06 Final line search alpha, max atom move = 1 5.07871e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59474 | 0.59474 | 0.59474 | 0.0 | 79.46 Neigh | 0.061176 | 0.061176 | 0.061176 | 0.0 | 8.17 Comm | 0.026542 | 0.026542 | 0.026542 | 0.0 | 3.55 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.13 Other | | 0.06488 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129017 -326.77888 -326.77888 -163.4038 363.72337 -143.03936 -710.89542 -326.77888 0 1129100 -326.78226 -326.78226 -26.658561 -57.193655 -8.3677815 -14.414245 -326.78226 0 1129200 -326.78232 -326.78232 -0.66176012 0.56361752 -2.0352715 -0.51362637 -326.78232 0 1129300 -326.78232 -326.78232 0.35386109 -0.371392 0.63630393 0.79667135 -326.78232 0 1129400 -326.78232 -326.78232 1.0550286 0.9001902 1.2066958 1.0581999 -326.78232 0 1129475 -326.78232 -326.78232 0.0018095312 -0.030412014 0.017295972 0.018544635 -326.78232 0 Loop time of 0.690657 on 1 procs for 458 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.778882431 -326.782324991 -326.782324991 Force two-norm initial, final = 1.04299 7.13703e-05 Force max component initial, final = 0.88673 3.79169e-05 Final line search alpha, max atom move = 1 3.79169e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54696 | 0.54696 | 0.54696 | 0.0 | 79.19 Neigh | 0.058441 | 0.058441 | 0.058441 | 0.0 | 8.46 Comm | 0.024749 | 0.024749 | 0.024749 | 0.0 | 3.58 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.13 Other | | 0.05948 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129475 -326.87844 -326.87844 -192.07118 326.67188 -202.11769 -700.76772 -326.87844 0 1129500 -326.88156 -326.88156 36.387365 71.205513 -9.1592758 47.115858 -326.88156 0 1129600 -326.88185 -326.88185 -6.4852704 -4.0722211 -2.3790974 -13.004493 -326.88185 0 1129700 -326.88185 -326.88185 -1.9559847 0.52124894 -5.5013474 -0.88785557 -326.88185 0 1129800 -326.88186 -326.88186 0.83045422 -0.038350829 1.8717105 0.65800304 -326.88186 0 1129900 -326.88186 -326.88186 -0.15478991 -0.23559043 -0.21389635 -0.014882951 -326.88186 0 1130000 -326.88186 -326.88186 -0.22760891 -0.007338744 -0.60505732 -0.070430671 -326.88186 0 1130100 -326.88186 -326.88186 -0.042493891 -0.052260275 -0.049062825 -0.026158574 -326.88186 0 1130200 -326.88186 -326.88186 -0.0058381999 -0.0070959247 -0.0027601681 -0.0076585071 -326.88186 0 1130300 -326.88186 -326.88186 -6.0687734e-05 -2.6132368e-05 2.2194113e-05 -0.00017812495 -326.88186 0 1130400 -326.88186 -326.88186 -2.4010703e-06 8.1220188e-06 -2.0864685e-05 5.5394554e-06 -326.88186 0 1130500 -326.88186 -326.88186 -2.3692844e-08 1.1340677e-07 -3.8243742e-09 -1.8066093e-07 -326.88186 0 1130593 -326.88186 -326.88186 2.1615637e-07 3.5454837e-07 7.3918359e-08 2.2000238e-07 -326.88186 0 Loop time of 1.60553 on 1 procs for 1118 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.878444883 -326.88185696 -326.88185696 Force two-norm initial, final = 1.0277 5.29966e-10 Force max component initial, final = 0.873923 4.41941e-10 Final line search alpha, max atom move = 1 4.41941e-10 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3304 | 1.3304 | 1.3304 | 0.0 | 82.86 Neigh | 0.073785 | 0.073785 | 0.073785 | 0.0 | 4.60 Comm | 0.053853 | 0.053853 | 0.053853 | 0.0 | 3.35 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.02 Modify | 0.0021541 | 0.0021541 | 0.0021541 | 0.0 | 0.13 Other | | 0.145 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 107 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130593 -326.96854 -326.96854 -142.27496 335.46153 -152.17587 -610.11055 -326.96854 0 1130600 -326.97031 -326.97031 19.675551 -24.77695 39.232669 44.570935 -326.97031 0 1130700 -326.97116 -326.97116 2.1595119 12.135139 -4.183433 -1.4731698 -326.97116 0 1130800 -326.97117 -326.97117 -0.70540742 -0.69023632 -0.47607993 -0.949906 -326.97117 0 1130900 -326.97117 -326.97117 0.59666879 1.2904031 1.3510054 -0.85140208 -326.97117 0 1131000 -326.97117 -326.97117 -0.28253621 -0.19882239 -0.25815814 -0.39062809 -326.97117 0 1131100 -326.97117 -326.97117 0.18600378 0.11607434 0.27936982 0.16256718 -326.97117 0 1131200 -326.97117 -326.97117 0.0016041817 0.00096468311 0.0025709522 0.0012769099 -326.97117 0 1131238 -326.97117 -326.97117 0.00015814564 0.00020428678 0.00019768041 7.2469744e-05 -326.97117 0 Loop time of 0.937846 on 1 procs for 645 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.968540941 -326.971168005 -326.971168005 Force two-norm initial, final = 0.91512 4.06612e-07 Force max component initial, final = 0.760697 2.54598e-07 Final line search alpha, max atom move = 1 2.54598e-07 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76795 | 0.76795 | 0.76795 | 0.0 | 81.88 Neigh | 0.053314 | 0.053314 | 0.053314 | 0.0 | 5.68 Comm | 0.031963 | 0.031963 | 0.031963 | 0.0 | 3.41 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.001204 | 0.001204 | 0.001204 | 0.0 | 0.13 Other | | 0.08324 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131238 -327.03779 -327.03779 -125.89142 234.70537 -141.39387 -470.98578 -327.03779 0 1131300 -327.0393 -327.0393 40.623594 26.182763 10.427704 85.260315 -327.0393 0 1131400 -327.03936 -327.03936 -5.6089497 -0.78564851 -11.904443 -4.1367572 -327.03936 0 1131500 -327.03937 -327.03937 1.1676135 3.6719984 0.36740749 -0.53656548 -327.03937 0 1131600 -327.03937 -327.03937 -0.073188347 -0.091804647 0.0074860841 -0.13524648 -327.03937 0 1131700 -327.03937 -327.03937 1.5948368e-05 0.00028909104 -7.6990746e-05 -0.00016425519 -327.03937 0 1131775 -327.03937 -327.03937 -1.3019482e-05 -1.3288481e-05 -1.6304791e-05 -9.4651743e-06 -327.03937 0 Loop time of 0.831739 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 = -327.037789685 -327.039365525 -327.039365525 Force two-norm initial, final = 0.699986 3.75495e-08 Force max component initial, final = 0.587137 2.03255e-08 Final line search alpha, max atom move = 1 2.03255e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63981 | 0.63981 | 0.63981 | 0.0 | 76.92 Neigh | 0.090259 | 0.090259 | 0.090259 | 0.0 | 10.85 Comm | 0.030684 | 0.030684 | 0.030684 | 0.0 | 3.69 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.13 Other | | 0.06976 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 132 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131775 -327.07557 -327.07557 -75.69126 151.14476 -120.3304 -257.88815 -327.07557 0 1131800 -327.07603 -327.07603 7.6001281 13.192381 13.353432 -3.7454291 -327.07603 0 1131900 -327.07608 -327.07608 1.1741237 3.2710518 2.6730794 -2.4217602 -327.07608 0 1132000 -327.07608 -327.07608 0.11642309 -0.13672001 0.31322572 0.17276356 -327.07608 0 1132100 -327.07608 -327.07608 -0.18994359 0.37949881 -0.70697216 -0.24235743 -327.07608 0 1132200 -327.07608 -327.07608 -0.025685302 -0.018483631 -0.028454834 -0.030117441 -327.07608 0 1132300 -327.07608 -327.07608 0.0024417395 0.0011483704 0.0014443487 0.0047324995 -327.07608 0 1132324 -327.07608 -327.07608 0.0027161281 -0.0020424678 0.014402273 -0.0042114214 -327.07608 0 Loop time of 0.801235 on 1 procs for 549 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 = -327.075565321 -327.076081073 -327.076081073 Force two-norm initial, final = 0.413023 1.90578e-05 Force max component initial, final = 0.321442 1.79519e-05 Final line search alpha, max atom move = 1 1.79519e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66032 | 0.66032 | 0.66032 | 0.0 | 82.41 Neigh | 0.04128 | 0.04128 | 0.04128 | 0.0 | 5.15 Comm | 0.027034 | 0.027034 | 0.027034 | 0.0 | 3.37 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.13 Other | | 0.07133 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 1132324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132324 -327.07458 -327.07458 2.8137008 170.78131 -168.74243 6.40222 -327.07458 0 1132400 -327.07465 -327.07465 -1.0371262 0.1260527 -5.50485 2.2674186 -327.07465 0 1132500 -327.07465 -327.07465 0.36923709 -0.040091879 0.42398271 0.72382045 -327.07465 0 1132600 -327.07465 -327.07465 0.15946244 -0.4583817 -0.016978009 0.95374704 -327.07465 0 1132700 -327.07465 -327.07465 -0.1871975 -0.13442429 -0.1922016 -0.23496662 -327.07465 0 1132800 -327.07465 -327.07465 -5.4400327e-05 -0.0013396088 0.00085188974 0.00032451803 -327.07465 0 1132900 -327.07465 -327.07465 -1.9380952e-05 2.1841369e-05 5.0147672e-05 -0.0001301319 -327.07465 0 1133000 -327.07465 -327.07465 -4.6444436e-08 -3.1019318e-09 2.5334001e-07 -3.8957138e-07 -327.07465 0 1133100 -327.07465 -327.07465 7.1280964e-09 -9.58418e-09 7.1787884e-08 -4.0819415e-08 -327.07465 0 1133177 -327.07465 -327.07465 -3.9876993e-09 9.4463518e-09 -1.7216309e-08 -4.1931412e-09 -327.07465 0 Loop time of 1.1741 on 1 procs for 853 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 = -327.074581435 -327.074648991 -327.074648991 Force two-norm initial, final = 0.300631 2.5346e-11 Force max component initial, final = 0.212852 2.14601e-11 Final line search alpha, max atom move = 1 2.14601e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.015 | 1.015 | 1.015 | 0.0 | 86.45 Neigh | 0.0095222 | 0.0095222 | 0.0095222 | 0.0 | 0.81 Comm | 0.037205 | 0.037205 | 0.037205 | 0.0 | 3.17 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.02 Modify | 0.0016339 | 0.0016339 | 0.0016339 | 0.0 | 0.14 Other | | 0.1104 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 1133177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133177 -327.03392 -327.03392 31.931875 -64.222088 -70.101519 230.11923 -327.03392 0 1133200 -327.03434 -327.03434 6.2153954 2.9971482 12.210265 3.4387732 -327.03434 0 1133300 -327.03438 -327.03438 5.1899041 1.1756948 3.3958413 10.998176 -327.03438 0 1133400 -327.03438 -327.03438 -0.88430665 -0.68041895 -1.9652411 -0.0072598452 -327.03438 0 1133500 -327.03438 -327.03438 -0.070927905 0.28403071 0.31257908 -0.80939351 -327.03438 0 1133600 -327.03438 -327.03438 0.023755249 0.020629522 0.021347441 0.029288785 -327.03438 0 1133685 -327.03438 -327.03438 0.00046376991 0.0018392897 0.00069492114 -0.0011429011 -327.03438 0 Loop time of 0.750039 on 1 procs for 508 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.033922619 -327.034378434 -327.034378434 Force two-norm initial, final = 0.32605 2.84983e-06 Force max component initial, final = 0.286807 2.29259e-06 Final line search alpha, max atom move = 1 2.29259e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61132 | 0.61132 | 0.61132 | 0.0 | 81.51 Neigh | 0.045187 | 0.045187 | 0.045187 | 0.0 | 6.02 Comm | 0.025455 | 0.025455 | 0.025455 | 0.0 | 3.39 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.13 Other | | 0.0669 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133685 -326.95662 -326.95662 58.033546 -253.31292 -46.299038 473.71259 -326.95662 0 1133700 -326.95807 -326.95807 9.917861 10.456508 9.2089213 10.088154 -326.95807 0 1133800 -326.95834 -326.95834 0.35643925 7.3229836 -1.4999738 -4.7536921 -326.95834 0 1133900 -326.95834 -326.95834 1.4765033 2.6754126 -0.092501 1.8465984 -326.95834 0 1134000 -326.95834 -326.95834 -0.057144977 0.143899 -0.21860788 -0.096726051 -326.95834 0 1134100 -326.95834 -326.95834 -0.14024739 -0.21743043 -0.11256615 -0.090745572 -326.95834 0 1134200 -326.95834 -326.95834 -0.0042202354 -0.0076544446 -0.0020245783 -0.0029816833 -326.95834 0 1134241 -326.95834 -326.95834 5.7096806e-06 3.9551026e-05 -8.3754059e-05 6.1332075e-05 -326.95834 0 Loop time of 0.801825 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.95662193 -326.958341082 -326.958341082 Force two-norm initial, final = 0.69783 1.50057e-07 Force max component initial, final = 0.59043 1.04394e-07 Final line search alpha, max atom move = 1 1.04394e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66412 | 0.66412 | 0.66412 | 0.0 | 82.83 Neigh | 0.037429 | 0.037429 | 0.037429 | 0.0 | 4.67 Comm | 0.027065 | 0.027065 | 0.027065 | 0.0 | 3.38 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.13 Other | | 0.07199 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134241 -326.85246 -326.85246 221.95981 -130.44296 33.712909 762.60947 -326.85246 0 1134300 -326.85615 -326.85615 -18.135861 -45.245477 15.717305 -24.879411 -326.85615 0 1134400 -326.85626 -326.85626 -0.44992169 -1.3717118 2.085383 -2.0634363 -326.85626 0 1134500 -326.85626 -326.85626 0.43407374 -1.4937049 1.9027203 0.89320582 -326.85626 0 1134600 -326.85626 -326.85626 0.86963649 -0.42316812 1.7647159 1.2673617 -326.85626 0 1134700 -326.85626 -326.85626 0.35000299 0.42513437 -0.04588653 0.67076112 -326.85626 0 1134800 -326.85626 -326.85626 0.44649274 0.42925526 0.61733553 0.29288744 -326.85626 0 1134900 -326.85626 -326.85626 0.27985566 0.39245815 0.32266832 0.12444051 -326.85626 0 1135000 -326.85626 -326.85626 -0.002916393 -0.018165323 0.00011466599 0.0093014782 -326.85626 0 1135100 -326.85626 -326.85626 0.040096364 0.040753788 0.019692509 0.059842795 -326.85626 0 1135200 -326.85626 -326.85626 -0.0022241297 -0.0014841219 -0.0030464868 -0.0021417803 -326.85626 0 1135300 -326.85626 -326.85626 -0.00059860673 0.0010435468 -0.00054663498 -0.002292732 -326.85626 0 1135400 -326.85626 -326.85626 -3.0236845e-08 1.0745582e-07 -2.1505684e-08 -1.7666067e-07 -326.85626 0 1135495 -326.85626 -326.85626 -1.1914126e-09 -6.8926994e-09 1.9736392e-09 1.3448224e-09 -326.85626 0 Loop time of 1.79101 on 1 procs for 1254 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.852461487 -326.85626184 -326.85626184 Force two-norm initial, final = 1.00422 1.2075e-11 Force max component initial, final = 0.950573 8.59501e-12 Final line search alpha, max atom move = 1 8.59501e-12 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4949 | 1.4949 | 1.4949 | 0.0 | 83.47 Neigh | 0.072474 | 0.072474 | 0.072474 | 0.0 | 4.05 Comm | 0.059363 | 0.059363 | 0.059363 | 0.0 | 3.31 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.02 Modify | 0.0024011 | 0.0024011 | 0.0024011 | 0.0 | 0.13 Other | | 0.1615 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 105 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135495 -326.73148 -326.73148 203.42909 -304.37078 26.544497 888.11357 -326.73148 0 1135500 -326.73478 -326.73478 47.117077 46.053841 47.345283 47.952106 -326.73478 0 1135600 -326.73648 -326.73648 -18.465666 -47.059833 -25.116744 16.779577 -326.73648 0 1135700 -326.73652 -326.73652 -1.9812864 -1.7408871 -3.9026962 -0.300276 -326.73652 0 1135800 -326.73652 -326.73652 -2.0183102 -1.0391876 -0.83590075 -4.1798422 -326.73652 0 1135900 -326.73653 -326.73653 -0.018161027 -0.031486429 -0.044649534 0.021652881 -326.73653 0 1136000 -326.73653 -326.73653 -0.0099627102 0.0042572693 -0.017148379 -0.01699702 -326.73653 0 1136093 -326.73653 -326.73653 3.2193942e-06 7.6462035e-06 1.4112545e-06 6.0072451e-07 -326.73653 0 Loop time of 0.887998 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 = -326.731481902 -326.736525667 -326.736525667 Force two-norm initial, final = 1.21358 1.84956e-08 Force max component initial, final = 1.10729 9.53796e-09 Final line search alpha, max atom move = 1 9.53796e-09 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71338 | 0.71338 | 0.71338 | 0.0 | 80.34 Neigh | 0.065192 | 0.065192 | 0.065192 | 0.0 | 7.34 Comm | 0.030902 | 0.030902 | 0.030902 | 0.0 | 3.48 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.001122 | 0.001122 | 0.001122 | 0.0 | 0.13 Other | | 0.07722 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136093 -326.60335 -326.60335 219.50748 -340.68544 41.997158 957.21072 -326.60335 0 1136100 -326.60739 -326.60739 -183.9009 -624.77587 224.71258 -151.63942 -326.60739 0 1136200 -326.60905 -326.60905 -4.2952038 -13.598056 -1.9391026 2.6515477 -326.60905 0 1136300 -326.60907 -326.60907 -0.076243305 -0.1560338 0.15692279 -0.22961891 -326.60907 0 1136400 -326.60907 -326.60907 0.014773497 0.038509024 -0.013735799 0.019547265 -326.60907 0 1136500 -326.60907 -326.60907 0.0043552651 0.0039966932 0.0040765502 0.0049925518 -326.60907 0 1136556 -326.60907 -326.60907 -1.2505665e-08 1.8781699e-07 -1.5645768e-07 -6.88763e-08 -326.60907 0 Loop time of 0.679333 on 1 procs for 463 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 = -326.60335076 -326.60907182 -326.60907182 Force two-norm initial, final = 1.31317 1.60198e-09 Force max component initial, final = 1.19376 3.37112e-10 Final line search alpha, max atom move = 1 3.37112e-10 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55319 | 0.55319 | 0.55319 | 0.0 | 81.43 Neigh | 0.041758 | 0.041758 | 0.041758 | 0.0 | 6.15 Comm | 0.023287 | 0.023287 | 0.023287 | 0.0 | 3.43 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.13 Other | | 0.06005 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 60 Dangerous builds = 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 : 1136556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136556 -326.67304 -326.67304 -124.97886 -25.485339 155.66016 -505.11139 -326.67304 0 1136600 -326.67441 -326.67441 3.0467897 43.164639 -6.0699143 -27.954355 -326.67441 0 1136700 -326.67456 -326.67456 10.015593 15.692154 4.7265528 9.6280729 -326.67456 0 1136800 -326.67458 -326.67458 -0.7786733 -0.42624411 -0.63288692 -1.2768889 -326.67458 0 1136900 -326.67458 -326.67458 -0.35907555 -0.40705937 0.58555993 -1.2557272 -326.67458 0 1137000 -326.67458 -326.67458 -0.25776902 -0.48378822 -0.040415584 -0.24910325 -326.67458 0 1137100 -326.67458 -326.67458 -0.24802244 -0.30659451 -0.24443025 -0.19304255 -326.67458 0 1137200 -326.67458 -326.67458 -0.065793407 0.028669208 -0.15556102 -0.070488408 -326.67458 0 1137300 -326.67458 -326.67458 0.0068328391 -0.058894681 0.059374538 0.020018661 -326.67458 0 1137400 -326.67458 -326.67458 1.5909742e-05 -1.7527008e-05 4.5937622e-05 1.9318612e-05 -326.67458 0 1137420 -326.67458 -326.67458 8.6421636e-05 7.3541177e-05 0.000169121 1.6602732e-05 -326.67458 0 Loop time of 1.30198 on 1 procs for 864 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.673039191 -326.674582453 -326.674582453 Force two-norm initial, final = 0.680358 2.64387e-07 Force max component initial, final = 0.630116 2.10925e-07 Final line search alpha, max atom move = 1 2.10925e-07 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.044 | 1.044 | 1.044 | 0.0 | 80.19 Neigh | 0.097664 | 0.097664 | 0.097664 | 0.0 | 7.50 Comm | 0.045293 | 0.045293 | 0.045293 | 0.0 | 3.48 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.02 Modify | 0.0016801 | 0.0016801 | 0.0016801 | 0.0 | 0.13 Other | | 0.113 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 140 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137420 -326.54897 -326.54897 242.30928 -335.97206 107.15361 955.74628 -326.54897 0 1137500 -326.55422 -326.55422 -18.343857 -27.406614 -6.5313819 -21.093576 -326.55422 0 1137600 -326.55427 -326.55427 0.88416965 -0.17077745 1.7549701 1.0683163 -326.55427 0 1137700 -326.55428 -326.55428 -0.42737161 -0.25836084 -1.3171552 0.29340118 -326.55428 0 1137800 -326.55428 -326.55428 -0.24624122 0.90003462 -0.90115564 -0.73760265 -326.55428 0 1137900 -326.55428 -326.55428 -0.21082878 -0.46776097 -0.14654659 -0.018178784 -326.55428 0 1138000 -326.55428 -326.55428 -0.02023335 0.057222406 0.050313375 -0.16823583 -326.55428 0 1138100 -326.55428 -326.55428 -0.0078806308 0.03636782 -0.070493654 0.010483942 -326.55428 0 1138156 -326.55428 -326.55428 0.00025727099 0.00094533787 -0.00059878517 0.00042526028 -326.55428 0 Loop time of 1.08662 on 1 procs for 736 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.548972403 -326.554279762 -326.554279762 Force two-norm initial, final = 1.31173 8.67542e-06 Force max component initial, final = 1.19207 2.0073e-06 Final line search alpha, max atom move = 1 2.0073e-06 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88176 | 0.88176 | 0.88176 | 0.0 | 81.15 Neigh | 0.069888 | 0.069888 | 0.069888 | 0.0 | 6.43 Comm | 0.037553 | 0.037553 | 0.037553 | 0.0 | 3.46 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0014215 | 0.0014215 | 0.0014215 | 0.0 | 0.13 Other | | 0.09577 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138156 -326.43548 -326.43548 199.37868 -345.42604 77.35481 866.20728 -326.43548 0 1138200 -326.43971 -326.43971 -83.406475 -104.6872 -111.1307 -34.401518 -326.43971 0 1138300 -326.43997 -326.43997 0.85070137 0.88346143 0.84236634 0.82627633 -326.43997 0 1138400 -326.43997 -326.43997 0.37993569 -0.075246452 -2.5257432 3.7407967 -326.43997 0 1138500 -326.43997 -326.43997 0.021759839 0.17378521 0.18391772 -0.29242341 -326.43997 0 1138600 -326.43997 -326.43997 -0.011884786 -0.013124447 -0.014041631 -0.0084882812 -326.43997 0 1138700 -326.43997 -326.43997 -0.0001662128 -0.00011649559 -1.6703263e-05 -0.00036543956 -326.43997 0 1138800 -326.43997 -326.43997 -6.5735697e-06 -2.4290139e-05 9.8628652e-06 -5.2934354e-06 -326.43997 0 1138824 -326.43997 -326.43997 -4.6917004e-07 -1.1202876e-06 8.9587359e-07 -1.1830961e-06 -326.43997 0 Loop time of 0.990302 on 1 procs for 668 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.435480283 -326.439970019 -326.439970019 Force two-norm initial, final = 1.20651 5.20859e-09 Force max component initial, final = 1.0807 1.47588e-09 Final line search alpha, max atom move = 1 1.47588e-09 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79792 | 0.79792 | 0.79792 | 0.0 | 80.57 Neigh | 0.069137 | 0.069137 | 0.069137 | 0.0 | 6.98 Comm | 0.034205 | 0.034205 | 0.034205 | 0.0 | 3.45 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0012701 | 0.0012701 | 0.0012701 | 0.0 | 0.13 Other | | 0.08758 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138824 -326.33337 -326.33337 181.10666 -311.07803 71.769735 782.62826 -326.33337 0 1138900 -326.33693 -326.33693 -7.753831 -11.499121 -2.7509854 -9.0113863 -326.33693 0 1139000 -326.33698 -326.33698 -0.16892752 1.2343578 -1.4191618 -0.32197854 -326.33698 0 1139100 -326.33698 -326.33698 0.24995078 -0.57294779 1.4243082 -0.10150804 -326.33698 0 1139200 -326.33698 -326.33698 0.0082494869 0.0014675769 0.010976238 0.012304646 -326.33698 0 1139286 -326.33698 -326.33698 0.013192177 -0.0090014899 0.012783909 0.035794111 -326.33698 0 Loop time of 0.699233 on 1 procs for 462 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 = -326.333372242 -326.336979669 -326.336979669 Force two-norm initial, final = 1.08946 5.06986e-05 Force max component initial, final = 0.976656 4.46639e-05 Final line search alpha, max atom move = 1 4.46639e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55359 | 0.55359 | 0.55359 | 0.0 | 79.17 Neigh | 0.060292 | 0.060292 | 0.060292 | 0.0 | 8.62 Comm | 0.024672 | 0.024672 | 0.024672 | 0.0 | 3.53 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.13 Other | | 0.05968 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139286 -326.24773 -326.24773 119.21764 -325.39483 34.130071 648.91768 -326.24773 0 1139300 -326.2498 -326.2498 44.049589 10.621369 96.40151 25.125888 -326.2498 0 1139400 -326.25018 -326.25018 -10.539634 -5.2365896 18.194899 -44.577213 -326.25018 0 1139500 -326.25019 -326.25019 0.90336994 2.1852674 -1.6248698 2.1497121 -326.25019 0 1139600 -326.25019 -326.25019 0.1627293 0.94666288 -1.2020914 0.7436164 -326.25019 0 1139700 -326.25019 -326.25019 -0.029939468 -0.40525967 0.21604265 0.099398619 -326.25019 0 1139800 -326.25019 -326.25019 0.00026977682 0.0016611763 0.00076998229 -0.0016218281 -326.25019 0 1139900 -326.25019 -326.25019 5.9454701e-07 -5.9611244e-06 3.7638513e-06 3.9809141e-06 -326.25019 0 1140000 -326.25019 -326.25019 -3.4303065e-07 2.7267714e-06 -2.851423e-06 -9.0444036e-07 -326.25019 0 1140038 -326.25019 -326.25019 -4.9398677e-08 7.188607e-08 7.7131554e-09 -2.2779526e-07 -326.25019 0 Loop time of 1.09679 on 1 procs for 752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.24772567 -326.250190306 -326.250190306 Force two-norm initial, final = 0.934418 3.04302e-10 Force max component initial, final = 0.809978 2.84302e-10 Final line search alpha, max atom move = 1 2.84302e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89901 | 0.89901 | 0.89901 | 0.0 | 81.97 Neigh | 0.062189 | 0.062189 | 0.062189 | 0.0 | 5.67 Comm | 0.037068 | 0.037068 | 0.037068 | 0.0 | 3.38 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.0014234 | 0.0014234 | 0.0014234 | 0.0 | 0.13 Other | | 0.09686 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 89 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140038 -326.18129 -326.18129 119.02553 -207.38697 46.786879 517.67667 -326.18129 0 1140100 -326.18281 -326.18281 -4.1289987 -7.1369267 -10.154541 4.9044714 -326.18281 0 1140200 -326.18284 -326.18284 -1.9596212 -8.0404249 -1.6231677 3.7847291 -326.18284 0 1140300 -326.18284 -326.18284 0.028581144 -0.59507958 0.45672275 0.22410026 -326.18284 0 1140400 -326.18284 -326.18284 0.022257672 0.37282946 -0.019960512 -0.28609593 -326.18284 0 1140500 -326.18284 -326.18284 0.012246412 0.011122452 0.0039679522 0.021648833 -326.18284 0 1140600 -326.18284 -326.18284 0.00050066914 0.00095670266 0.00014653011 0.00039877465 -326.18284 0 1140700 -326.18284 -326.18284 2.3893474e-05 2.1164199e-05 3.4464943e-05 1.6051279e-05 -326.18284 0 1140800 -326.18284 -326.18284 6.2593424e-08 -1.2774489e-07 2.0784416e-07 1.07681e-07 -326.18284 0 1140886 -326.18284 -326.18284 4.8511487e-09 8.7889687e-11 6.4553379e-09 8.0102184e-09 -326.18284 0 Loop time of 1.21634 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.181285062 -326.182837857 -326.182837857 Force two-norm initial, final = 0.720889 1.4059e-11 Force max component initial, final = 0.646266 9.99939e-12 Final line search alpha, max atom move = 1 9.99939e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0147 | 1.0147 | 1.0147 | 0.0 | 83.42 Neigh | 0.050359 | 0.050359 | 0.050359 | 0.0 | 4.14 Comm | 0.040052 | 0.040052 | 0.040052 | 0.0 | 3.29 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0015972 | 0.0015972 | 0.0015972 | 0.0 | 0.13 Other | | 0.1095 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140886 -326.13535 -326.13535 82.931744 -140.95556 32.787871 356.96292 -326.13535 0 1140900 -326.13597 -326.13597 -35.42952 -13.685327 -37.002738 -55.600495 -326.13597 0 1141000 -326.13608 -326.13608 -1.1591109 3.6061929 -3.9666581 -3.1168676 -326.13608 0 1141100 -326.13609 -326.13609 0.11240984 0.67458457 0.25977647 -0.59713153 -326.13609 0 1141200 -326.13609 -326.13609 0.13815666 0.71303834 0.58370863 -0.882277 -326.13609 0 1141300 -326.13609 -326.13609 -0.0014585178 -0.025850844 -0.0080269938 0.029502284 -326.13609 0 1141400 -326.13609 -326.13609 -0.00025587712 0.0013371107 -0.00064604562 -0.0014586965 -326.13609 0 1141500 -326.13609 -326.13609 3.1563982e-06 3.0145224e-06 3.8591052e-06 2.5955671e-06 -326.13609 0 1141518 -326.13609 -326.13609 -2.708497e-06 3.8604608e-06 -4.8257046e-07 -1.1503381e-05 -326.13609 0 Loop time of 0.901306 on 1 procs for 632 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 = -326.135345697 -326.13608568 -326.13608568 Force two-norm initial, final = 0.496158 1.52222e-08 Force max component initial, final = 0.4457 1.43625e-08 Final line search alpha, max atom move = 1 1.43625e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75497 | 0.75497 | 0.75497 | 0.0 | 83.76 Neigh | 0.033422 | 0.033422 | 0.033422 | 0.0 | 3.71 Comm | 0.029831 | 0.029831 | 0.029831 | 0.0 | 3.31 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.13 Other | | 0.08169 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 48 Dangerous builds = 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 : 1141518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141518 -326.11092 -326.11092 10.84834 -94.144058 -8.8496139 135.53869 -326.11092 0 1141600 -326.11109 -326.11109 -6.8494917 -4.2253717 -12.933809 -3.389294 -326.11109 0 1141700 -326.1111 -326.1111 0.84750097 -1.1303282 -0.59627618 4.2691073 -326.1111 0 1141800 -326.1111 -326.1111 0.15688122 0.32405993 0.51045762 -0.36387389 -326.1111 0 1141900 -326.1111 -326.1111 0.19804074 -0.29880887 0.78989615 0.10303493 -326.1111 0 1142000 -326.1111 -326.1111 0.030255033 0.092574892 -0.10869561 0.10688582 -326.1111 0 1142021 -326.1111 -326.1111 -0.011266757 0.022088601 -0.050383921 -0.005504951 -326.1111 0 Loop time of 0.712759 on 1 procs for 503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.110917675 -326.111097639 -326.111097639 Force two-norm initial, final = 0.215414 7.61054e-05 Force max component initial, final = 0.16925 6.29164e-05 Final line search alpha, max atom move = 1 6.29164e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60237 | 0.60237 | 0.60237 | 0.0 | 84.51 Neigh | 0.0213 | 0.0213 | 0.0213 | 0.0 | 2.99 Comm | 0.023192 | 0.023192 | 0.023192 | 0.0 | 3.25 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.14 Other | | 0.06479 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 1142021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142021 -326.10921 -326.10921 4.0341728 0.39216032 0.81430365 10.896054 -326.10921 0 1142100 -326.10922 -326.10922 -0.23137137 -0.89955932 0.40982625 -0.20438105 -326.10922 0 1142200 -326.10922 -326.10922 0.42260028 0.81586339 0.3994626 0.052474832 -326.10922 0 1142300 -326.10922 -326.10922 -0.27062347 -0.29602908 -0.57254241 0.056701076 -326.10922 0 1142400 -326.10922 -326.10922 -0.032903232 0.012628912 -0.096347128 -0.014991481 -326.10922 0 1142500 -326.10922 -326.10922 0.0058278545 0.009125841 0.003700362 0.0046573605 -326.10922 0 1142600 -326.10922 -326.10922 -0.001285914 -0.0046035269 0.0023310924 -0.0015853074 -326.10922 0 1142652 -326.10922 -326.10922 1.458805e-05 -0.0001658291 0.00019258522 1.7008029e-05 -326.10922 0 Loop time of 0.884053 on 1 procs for 631 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 = -326.109208554 -326.109223897 -326.109223897 Force two-norm initial, final = 0.0219434 4.57539e-07 Force max component initial, final = 0.0136065 2.40492e-07 Final line search alpha, max atom move = 1 2.40492e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76565 | 0.76565 | 0.76565 | 0.0 | 86.61 Neigh | 0.0070245 | 0.0070245 | 0.0070245 | 0.0 | 0.79 Comm | 0.027774 | 0.027774 | 0.027774 | 0.0 | 3.14 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.14 Other | | 0.08219 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 10 Dangerous builds = 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 : 1142652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142652 -326.13032 -326.13032 -70.017577 47.558248 -42.556534 -215.05444 -326.13032 0 1142700 -326.13054 -326.13054 3.4557677 1.0540944 6.8977894 2.4154193 -326.13054 0 1142800 -326.13055 -326.13055 0.59371188 0.47605055 0.25569214 1.0493929 -326.13055 0 1142900 -326.13055 -326.13055 -0.013785601 0.57419115 0.02032143 -0.63586938 -326.13055 0 1143000 -326.13055 -326.13055 -0.077685992 -0.19511365 -0.056922285 0.018977963 -326.13055 0 1143092 -326.13055 -326.13055 0.0075172797 0.0053468474 0.0087079912 0.0084970005 -326.13055 0 Loop time of 0.642011 on 1 procs for 440 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.130324278 -326.130548848 -326.130548848 Force two-norm initial, final = 0.286946 1.72466e-05 Force max component initial, final = 0.268551 1.08735e-05 Final line search alpha, max atom move = 1 1.08735e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53131 | 0.53131 | 0.53131 | 0.0 | 82.76 Neigh | 0.030702 | 0.030702 | 0.030702 | 0.0 | 4.78 Comm | 0.021546 | 0.021546 | 0.021546 | 0.0 | 3.36 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.14 Other | | 0.05746 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 44 Dangerous builds = 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 : 1143092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143092 -326.17397 -326.17397 -41.29629 178.06702 -21.686306 -280.26958 -326.17397 0 1143100 -326.17438 -326.17438 2.3979628 7.3647811 -21.986694 21.815801 -326.17438 0 1143200 -326.17453 -326.17453 -1.5727693 -15.212076 6.809686 3.6840824 -326.17453 0 1143300 -326.17453 -326.17453 -0.31710656 -0.24364372 -0.51867749 -0.18899847 -326.17453 0 1143400 -326.17453 -326.17453 0.017386823 -0.02184531 0.02082071 0.05318507 -326.17453 0 1143415 -326.17453 -326.17453 -0.0043970011 -0.042157925 -0.0079005906 0.036867512 -326.17453 0 Loop time of 0.473566 on 1 procs for 323 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.173974012 -326.174534208 -326.174534208 Force two-norm initial, final = 0.429618 7.66426e-05 Force max component initial, final = 0.349959 5.26323e-05 Final line search alpha, max atom move = 1 5.26323e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.388 | 0.388 | 0.388 | 0.0 | 81.93 Neigh | 0.026464 | 0.026464 | 0.026464 | 0.0 | 5.59 Comm | 0.01616 | 0.01616 | 0.01616 | 0.0 | 3.41 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.13 Other | | 0.0422 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143415 -326.23875 -326.23875 -77.344026 238.71858 -35.505088 -435.24557 -326.23875 0 1143500 -326.24004 -326.24004 3.4100143 2.2830011 -0.65451749 8.6015594 -326.24004 0 1143600 -326.24005 -326.24005 0.56969983 -0.32663723 -1.0602963 3.096033 -326.24005 0 1143700 -326.24005 -326.24005 0.036379973 0.90643626 -0.45427015 -0.34302619 -326.24005 0 1143800 -326.24005 -326.24005 0.085782338 0.63930679 0.53553999 -0.91749976 -326.24005 0 1143900 -326.24005 -326.24005 0.26905192 0.20594014 0.041799835 0.55941579 -326.24005 0 1144000 -326.24005 -326.24005 -0.061953553 0.12012516 0.097969724 -0.40395555 -326.24005 0 1144100 -326.24005 -326.24005 0.22807676 0.18648924 0.32579988 0.17194116 -326.24005 0 1144200 -326.24005 -326.24005 -0.059767005 0.044720929 -0.05963436 -0.16438758 -326.24005 0 1144300 -326.24005 -326.24005 -0.012182443 -0.040077692 -6.6410177e-06 0.003537005 -326.24005 0 1144338 -326.24005 -326.24005 -0.0018512859 -0.00087301177 0.001890695 -0.006571541 -326.24005 0 Loop time of 1.31772 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 = -326.238745102 -326.240054832 -326.240054832 Force two-norm initial, final = 0.642249 1.46465e-05 Force max component initial, final = 0.543434 8.20561e-06 Final line search alpha, max atom move = 1 8.20561e-06 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1074 | 1.1074 | 1.1074 | 0.0 | 84.04 Neigh | 0.044782 | 0.044782 | 0.044782 | 0.0 | 3.40 Comm | 0.043334 | 0.043334 | 0.043334 | 0.0 | 3.29 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.02 Modify | 0.0017767 | 0.0017767 | 0.0017767 | 0.0 | 0.13 Other | | 0.1201 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 64 Dangerous builds = 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 : 1144338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144338 -326.32322 -326.32322 -109.88576 310.2502 -31.528567 -608.3789 -326.32322 0 1144400 -326.32548 -326.32548 15.108191 -29.528766 38.886542 35.966798 -326.32548 0 1144500 -326.32552 -326.32552 -1.8873246 -3.3222305 2.0281187 -4.3678621 -326.32552 0 1144600 -326.32552 -326.32552 -0.91868955 -1.0772235 -2.2343971 0.55555198 -326.32552 0 1144700 -326.32552 -326.32552 2.0898341 0.71272148 1.8924841 3.6642966 -326.32552 0 1144800 -326.32552 -326.32552 0.065935179 -0.022533274 0.30525206 -0.084913253 -326.32552 0 1144900 -326.32552 -326.32552 0.0039674926 0.0029689814 -0.00289658 0.011830076 -326.32552 0 1144932 -326.32552 -326.32552 0.0020448016 0.0021807637 0.0040105671 -5.6925876e-05 -326.32552 0 Loop time of 0.886424 on 1 procs for 594 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.323224294 -326.325522997 -326.325522997 Force two-norm initial, final = 0.878606 5.97909e-06 Force max component initial, final = 0.759517 5.00644e-06 Final line search alpha, max atom move = 1 5.00644e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71122 | 0.71122 | 0.71122 | 0.0 | 80.24 Neigh | 0.066024 | 0.066024 | 0.066024 | 0.0 | 7.45 Comm | 0.030934 | 0.030934 | 0.030934 | 0.0 | 3.49 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.13 Other | | 0.07696 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144932 -326.42404 -326.42404 -152.12403 291.96863 -24.461596 -723.87912 -326.42404 0 1145000 -326.42735 -326.42735 6.6111256 14.473243 -0.69338769 6.0535211 -326.42735 0 1145100 -326.42741 -326.42741 2.8261663 4.0269208 4.8140715 -0.36249337 -326.42741 0 1145200 -326.42742 -326.42742 -0.070970691 0.035949756 -0.46409861 0.21523678 -326.42742 0 1145300 -326.42742 -326.42742 -0.7851682 -1.7482118 -1.104373 0.4970802 -326.42742 0 1145400 -326.42742 -326.42742 -0.084458865 -0.1949514 -0.10199258 0.043567394 -326.42742 0 1145500 -326.42742 -326.42742 -0.013742173 -0.010181585 0.0043577525 -0.035402685 -326.42742 0 1145600 -326.42742 -326.42742 -0.015381193 -0.023978743 0.0066116853 -0.028776522 -326.42742 0 1145670 -326.42742 -326.42742 3.0051907e-06 0.00018946517 0.00017914035 -0.00035958995 -326.42742 0 Loop time of 1.08249 on 1 procs for 738 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 = -326.424041894 -326.427415827 -326.427415827 Force two-norm initial, final = 1.00634 1.1303e-06 Force max component initial, final = 0.903569 4.48894e-07 Final line search alpha, max atom move = 1 4.48894e-07 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8863 | 0.8863 | 0.8863 | 0.0 | 81.88 Neigh | 0.062264 | 0.062264 | 0.062264 | 0.0 | 5.75 Comm | 0.036706 | 0.036706 | 0.036706 | 0.0 | 3.39 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0014169 | 0.0014169 | 0.0014169 | 0.0 | 0.13 Other | | 0.09558 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145670 -326.53666 -326.53666 -151.57682 324.0891 14.068274 -792.88784 -326.53666 0 1145700 -326.54051 -326.54051 8.3900159 -1.2100416 18.582462 7.7976271 -326.54051 0 1145800 -326.54084 -326.54084 -2.5445951 -0.3535141 -5.6856876 -1.5945835 -326.54084 0 1145900 -326.54085 -326.54085 -1.5268695 -3.3446508 -0.14486002 -1.0910976 -326.54085 0 1146000 -326.54085 -326.54085 -0.034580236 -2.7967795 1.1797893 1.5132495 -326.54085 0 1146100 -326.54085 -326.54085 0.010651338 0.14502505 0.10227674 -0.21534777 -326.54085 0 1146200 -326.54085 -326.54085 0.17243434 0.27439657 0.16392105 0.078985387 -326.54085 0 1146300 -326.54085 -326.54085 0.0093507595 -0.045687836 -0.0018936772 0.075633792 -326.54085 0 1146400 -326.54085 -326.54085 -0.0039793837 0.0048964033 -0.0077723337 -0.0090622208 -326.54085 0 Loop time of 1.05692 on 1 procs for 730 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 = -326.536661029 -326.540848419 -326.540848419 Force two-norm initial, final = 1.10427 3.04031e-05 Force max component initial, final = 0.989489 1.13106e-05 Final line search alpha, max atom move = 1 1.13106e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87599 | 0.87599 | 0.87599 | 0.0 | 82.88 Neigh | 0.049516 | 0.049516 | 0.049516 | 0.0 | 4.68 Comm | 0.035333 | 0.035333 | 0.035333 | 0.0 | 3.34 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0013986 | 0.0013986 | 0.0013986 | 0.0 | 0.13 Other | | 0.0945 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 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 : 1146400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146400 -326.65631 -326.65631 -126.50065 386.63646 14.646406 -780.7848 -326.65631 0 1146500 -326.66066 -326.66066 -0.57009091 -10.127708 -2.4788641 10.8963 -326.66066 0 1146600 -326.66069 -326.66069 1.7811812 2.7398437 0.53105749 2.0726423 -326.66069 0 1146700 -326.66069 -326.66069 0.03085526 -0.34721694 0.4910376 -0.051254884 -326.66069 0 1146800 -326.66069 -326.66069 0.011416114 0.0071432566 0.019671523 0.0074335631 -326.66069 0 1146900 -326.66069 -326.66069 7.8462739e-05 -0.0012354311 0.0025701499 -0.0010993305 -326.66069 0 1146918 -326.66069 -326.66069 -1.558768e-05 -0.00080052971 0.0010977456 -0.00034397895 -326.66069 0 Loop time of 0.771545 on 1 procs for 518 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 = -326.656313861 -326.660687096 -326.660687096 Force two-norm initial, final = 1.12447 2.06255e-06 Force max component initial, final = 0.974152 1.36948e-06 Final line search alpha, max atom move = 1 1.36948e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62354 | 0.62354 | 0.62354 | 0.0 | 80.82 Neigh | 0.052776 | 0.052776 | 0.052776 | 0.0 | 6.84 Comm | 0.026478 | 0.026478 | 0.026478 | 0.0 | 3.43 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.13 Other | | 0.06759 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146918 -326.77523 -326.77523 -157.08519 325.25881 18.808328 -815.32272 -326.77523 0 1147000 -326.77973 -326.77973 30.929401 39.866981 25.579436 27.341786 -326.77973 0 1147100 -326.77985 -326.77985 0.88761262 3.6771781 0.52110975 -1.53545 -326.77985 0 1147200 -326.77985 -326.77985 -2.1423413 -3.6629978 -1.8091881 -0.95483812 -326.77985 0 1147300 -326.77986 -326.77986 -0.55394041 -0.52074485 0.054010717 -1.1950871 -326.77986 0 1147400 -326.77986 -326.77986 0.049777612 -0.024880349 0.10433467 0.069878516 -326.77986 0 1147500 -326.77986 -326.77986 0.064757785 0.11468807 -0.0068763605 0.086461644 -326.77986 0 1147584 -326.77986 -326.77986 -0.0035020821 0.014947264 -0.0085965422 -0.016856968 -326.77986 0 Loop time of 1.00038 on 1 procs for 666 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.775229428 -326.779856391 -326.779856391 Force two-norm initial, final = 1.13254 3.21284e-05 Force max component initial, final = 1.01703 2.10301e-05 Final line search alpha, max atom move = 1 2.10301e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8063 | 0.8063 | 0.8063 | 0.0 | 80.60 Neigh | 0.06922 | 0.06922 | 0.06922 | 0.0 | 6.92 Comm | 0.035043 | 0.035043 | 0.035043 | 0.0 | 3.50 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0012743 | 0.0012743 | 0.0012743 | 0.0 | 0.13 Other | | 0.08833 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147584 -326.88622 -326.88622 -193.01748 221.08474 1.4355505 -801.57271 -326.88622 0 1147600 -326.88985 -326.88985 -9.1292329 -11.113945 3.3336222 -19.607376 -326.88985 0 1147700 -326.89058 -326.89058 -0.89959952 -8.1891171 0.72988507 4.7604335 -326.89058 0 1147800 -326.89059 -326.89059 -0.28135929 1.2321725 -5.4498217 3.3735712 -326.89059 0 1147900 -326.89059 -326.89059 1.7113562 0.79367648 2.9286925 1.4116996 -326.89059 0 1148000 -326.89059 -326.89059 0.42029266 0.21044646 -0.055728119 1.1061596 -326.89059 0 1148050 -326.89059 -326.89059 0.020999699 -0.03919041 -0.015758133 0.11794764 -326.89059 0 Loop time of 0.710504 on 1 procs for 466 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.886215721 -326.890592086 -326.890592086 Force two-norm initial, final = 1.07199 0.000169208 Force max component initial, final = 0.99961 0.000147108 Final line search alpha, max atom move = 1 0.000147108 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56149 | 0.56149 | 0.56149 | 0.0 | 79.03 Neigh | 0.062408 | 0.062408 | 0.062408 | 0.0 | 8.78 Comm | 0.025208 | 0.025208 | 0.025208 | 0.0 | 3.55 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.13 Other | | 0.06034 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 90 Dangerous builds = 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 : 1148050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148050 -326.97965 -326.97965 -197.62489 118.35021 -69.109632 -642.11526 -326.97965 0 1148100 -326.98239 -326.98239 -54.211868 -129.46622 -6.7387589 -26.430619 -326.98239 0 1148200 -326.9825 -326.9825 -0.80211542 -1.217433 -2.7219352 1.5330219 -326.9825 0 1148300 -326.9825 -326.9825 0.30338979 -0.12502162 0.80043787 0.23475312 -326.9825 0 1148400 -326.9825 -326.9825 0.018402452 -0.0022383587 -0.093195075 0.15064079 -326.9825 0 1148451 -326.9825 -326.9825 -0.0042345398 -0.0045179548 -0.0044448338 -0.0037408309 -326.9825 0 Loop time of 0.613354 on 1 procs for 401 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.979650284 -326.982503575 -326.982503575 Force two-norm initial, final = 0.85036 1.08148e-05 Force max component initial, final = 0.800547 5.63062e-06 Final line search alpha, max atom move = 1 5.63062e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48701 | 0.48701 | 0.48701 | 0.0 | 79.40 Neigh | 0.051556 | 0.051556 | 0.051556 | 0.0 | 8.41 Comm | 0.02149 | 0.02149 | 0.02149 | 0.0 | 3.50 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.13 Other | | 0.0524 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 74 Dangerous builds = 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 : 1148451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148451 -327.04365 -327.04365 -66.66233 210.20397 -2.6624382 -407.52852 -327.04365 0 1148500 -327.04476 -327.04476 -24.696503 -37.141036 2.7740816 -39.722554 -327.04476 0 1148600 -327.04484 -327.04484 3.3146872 3.0745321 1.5365986 5.3329309 -327.04484 0 1148700 -327.04485 -327.04485 0.16532826 1.5595412 0.87017772 -1.9337342 -327.04485 0 1148800 -327.04485 -327.04485 0.13581599 0.95408512 0.12460929 -0.67124643 -327.04485 0 1148900 -327.04485 -327.04485 0.0052701444 -0.0053098409 -0.0052754901 0.026395764 -327.04485 0 1149000 -327.04485 -327.04485 0.001130602 -0.00022754989 0.0034512232 0.00016813256 -327.04485 0 1149013 -327.04485 -327.04485 -0.010110864 -0.0067788193 0.0035469792 -0.027100752 -327.04485 0 Loop time of 0.852819 on 1 procs for 562 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 = -327.043645462 -327.044847037 -327.044847037 Force two-norm initial, final = 0.590631 3.57106e-05 Force max component initial, final = 0.507969 3.37843e-05 Final line search alpha, max atom move = 1 3.37843e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67606 | 0.67606 | 0.67606 | 0.0 | 79.27 Neigh | 0.073008 | 0.073008 | 0.073008 | 0.0 | 8.56 Comm | 0.030029 | 0.030029 | 0.030029 | 0.0 | 3.52 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 0.13 Other | | 0.07248 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149013 -327.07056 -327.07056 -77.002756 -21.763818 10.210896 -219.45534 -327.07056 0 1149100 -327.07084 -327.07084 -13.684783 -7.4839836 -12.770101 -20.800266 -327.07084 0 1149200 -327.07084 -327.07084 -0.27566705 -0.11236203 -0.16169882 -0.55294031 -327.07084 0 1149300 -327.07084 -327.07084 0.18155641 0.33939195 -0.17818795 0.38346524 -327.07084 0 1149400 -327.07084 -327.07084 -0.0032826171 -0.0036883023 -0.0060444279 -0.00011512121 -327.07084 0 1149500 -327.07084 -327.07084 -0.00015807325 0.00011876887 -0.00024633181 -0.00034665681 -327.07084 0 1149600 -327.07084 -327.07084 -7.9962478e-07 -9.4540177e-07 8.7888658e-07 -2.3323591e-06 -327.07084 0 1149700 -327.07084 -327.07084 8.4435888e-10 4.5452177e-09 -1.0733401e-09 -9.3880094e-10 -327.07084 0 1149799 -327.07084 -327.07084 -1.5444618e-08 -1.0173143e-08 -2.4072465e-08 -1.2088247e-08 -327.07084 0 Loop time of 1.11628 on 1 procs for 786 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.070555487 -327.070840495 -327.070840495 Force two-norm initial, final = 0.283947 3.6043e-11 Force max component initial, final = 0.273521 3.00004e-11 Final line search alpha, max atom move = 1 3.00004e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94539 | 0.94539 | 0.94539 | 0.0 | 84.69 Neigh | 0.032013 | 0.032013 | 0.032013 | 0.0 | 2.87 Comm | 0.036126 | 0.036126 | 0.036126 | 0.0 | 3.24 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.0014994 | 0.0014994 | 0.0014994 | 0.0 | 0.13 Other | | 0.1011 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 46 Dangerous builds = 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 : 1149799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149799 -327.05736 -327.05736 -47.655851 -215.89328 35.469665 37.456061 -327.05736 0 1149800 -327.05738 -327.05738 40.017066 15.439912 68.57777 36.033516 -327.05738 0 1149900 -327.05747 -327.05747 -1.7826835 1.1889428 -6.3237809 -0.2132125 -327.05747 0 1150000 -327.05748 -327.05748 -1.3695138 2.2080631 -2.258596 -4.0580085 -327.05748 0 1150100 -327.05748 -327.05748 0.30162878 1.0204153 -0.71601181 0.60048282 -327.05748 0 1150200 -327.05748 -327.05748 -0.16578169 -0.17931832 0.24857554 -0.56660227 -327.05748 0 1150300 -327.05748 -327.05748 0.0020285772 -0.00031695185 0.0026209627 0.0037817208 -327.05748 0 1150400 -327.05748 -327.05748 0.0028246583 0.0059499242 0.0034725695 -0.00094851879 -327.05748 0 1150500 -327.05748 -327.05748 5.6910017e-06 -1.8395925e-05 7.1328772e-05 -3.5859841e-05 -327.05748 0 1150525 -327.05748 -327.05748 4.9561445e-06 5.3808061e-06 5.1721316e-06 4.3154958e-06 -327.05748 0 Loop time of 1.01948 on 1 procs for 726 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.057360572 -327.057481623 -327.057481623 Force two-norm initial, final = 0.279978 2.04278e-08 Force max component initial, final = 0.26906 6.70652e-09 Final line search alpha, max atom move = 1 6.70652e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87563 | 0.87563 | 0.87563 | 0.0 | 85.89 Neigh | 0.016672 | 0.016672 | 0.016672 | 0.0 | 1.64 Comm | 0.032345 | 0.032345 | 0.032345 | 0.0 | 3.17 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0013759 | 0.0013759 | 0.0013759 | 0.0 | 0.13 Other | | 0.09326 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 1150525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150525 -327.00634 -327.00634 98.009319 -156.82861 87.023959 363.83261 -327.00634 0 1150600 -327.00735 -327.00735 -2.8903881 -2.790481 -1.9647297 -3.9159535 -327.00735 0 1150700 -327.00737 -327.00737 0.5905476 1.147138 -0.2586078 0.88311254 -327.00737 0 1150800 -327.00737 -327.00737 -0.25950708 2.8355537 -1.3039608 -2.3101142 -327.00737 0 1150900 -327.00737 -327.00737 0.045600835 0.10947163 -0.057530813 0.084861691 -327.00737 0 1150993 -327.00737 -327.00737 -0.00066998268 0.049346977 -0.028884261 -0.022472664 -327.00737 0 Loop time of 0.686889 on 1 procs for 468 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.006335547 -327.007370415 -327.007370415 Force two-norm initial, final = 0.523496 7.70447e-05 Force max component initial, final = 0.453411 6.15147e-05 Final line search alpha, max atom move = 1 6.15147e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56472 | 0.56472 | 0.56472 | 0.0 | 82.21 Neigh | 0.037676 | 0.037676 | 0.037676 | 0.0 | 5.48 Comm | 0.023041 | 0.023041 | 0.023041 | 0.0 | 3.35 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.14 Other | | 0.06042 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 54 Dangerous builds = 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 : 1150993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150993 -326.92556 -326.92556 148.21832 -246.53176 111.59104 579.59569 -326.92556 0 1151000 -326.92711 -326.92711 115.56236 42.89799 202.72238 101.0667 -326.92711 0 1151100 -326.92795 -326.92795 -1.3262232 11.318965 -20.286167 4.9885325 -326.92795 0 1151200 -326.92796 -326.92796 -2.6448319 -0.011180647 -4.4473552 -3.47596 -326.92796 0 1151300 -326.92796 -326.92796 0.63280118 -0.074747352 1.5659181 0.40723275 -326.92796 0 1151400 -326.92797 -326.92797 0.012567941 0.030139985 0.064799541 -0.057235704 -326.92797 0 1151472 -326.92797 -326.92797 0.0091041683 0.0059329781 0.0090719506 0.012307576 -326.92797 0 Loop time of 0.729854 on 1 procs for 479 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.925557231 -326.927965451 -326.927965451 Force two-norm initial, final = 0.824752 2.77194e-05 Force max component initial, final = 0.722397 1.53386e-05 Final line search alpha, max atom move = 1 1.53386e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57608 | 0.57608 | 0.57608 | 0.0 | 78.93 Neigh | 0.065141 | 0.065141 | 0.065141 | 0.0 | 8.93 Comm | 0.025696 | 0.025696 | 0.025696 | 0.0 | 3.52 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.12 Other | | 0.0619 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151472 -326.82474 -326.82474 184.64151 -329.44892 151.47105 731.90241 -326.82474 0 1151500 -326.82795 -326.82795 43.371784 20.449629 40.756041 68.909682 -326.82795 0 1151600 -326.8282 -326.8282 -13.968985 -18.715149 -21.556558 -1.6352497 -326.8282 0 1151700 -326.82822 -326.82822 -2.6524918 0.10039008 -4.8261591 -3.2317064 -326.82822 0 1151800 -326.82822 -326.82822 -0.16726613 -0.39339331 -0.10240244 -0.0060026459 -326.82822 0 1151807 -326.82822 -326.82822 0.018652915 0.0013152 0.023417749 0.031225796 -326.82822 0 Loop time of 0.53603 on 1 procs for 335 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.824736226 -326.828220512 -326.828220512 Force two-norm initial, final = 1.05195 8.62828e-05 Force max component initial, final = 0.912405 3.8922e-05 Final line search alpha, max atom move = 1 3.8922e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40319 | 0.40319 | 0.40319 | 0.0 | 75.22 Neigh | 0.068281 | 0.068281 | 0.068281 | 0.0 | 12.74 Comm | 0.020106 | 0.020106 | 0.020106 | 0.0 | 3.75 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.12 Other | | 0.0437 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151807 -326.71433 -326.71433 203.96302 -356.51243 154.15433 814.24714 -326.71433 0 1151900 -326.71863 -326.71863 -1.4005233 -4.7381805 -14.722787 15.259398 -326.71863 0 1152000 -326.71865 -326.71865 -0.91673667 -2.5475881 -0.66027996 0.45765805 -326.71865 0 1152100 -326.71865 -326.71865 0.30069655 -0.068972636 0.49217719 0.47888511 -326.71865 0 1152200 -326.71865 -326.71865 -0.73228277 -0.99214753 -0.24898455 -0.95571624 -326.71865 0 1152300 -326.71865 -326.71865 -0.11658282 -0.083920277 -0.1328099 -0.13301828 -326.71865 0 1152400 -326.71865 -326.71865 -0.029257506 0.06054003 -0.17575267 0.027440121 -326.71865 0 1152426 -326.71865 -326.71865 -0.02159035 -0.01547896 -0.021225319 -0.028066773 -326.71865 0 Loop time of 0.910698 on 1 procs for 619 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.714331315 -326.718653305 -326.718653305 Force two-norm initial, final = 1.16186 6.13702e-05 Force max component initial, final = 1.01526 3.4992e-05 Final line search alpha, max atom move = 1 3.4992e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74825 | 0.74825 | 0.74825 | 0.0 | 82.16 Neigh | 0.049993 | 0.049993 | 0.049993 | 0.0 | 5.49 Comm | 0.030666 | 0.030666 | 0.030666 | 0.0 | 3.37 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.13 Other | | 0.08042 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152426 -326.60448 -326.60448 189.38951 -372.32989 122.77137 817.72706 -326.60448 0 1152500 -326.6087 -326.6087 15.598787 21.678725 25.53516 -0.41752284 -326.6087 0 1152600 -326.60875 -326.60875 0.49890896 0.40455468 1.3443967 -0.25222452 -326.60875 0 1152700 -326.60875 -326.60875 0.84583168 0.63981509 0.62269532 1.2749846 -326.60875 0 1152800 -326.60875 -326.60875 0.0096314377 0.010243028 -0.012700687 0.031351972 -326.60875 0 1152900 -326.60875 -326.60875 0.00032765524 -0.0022958482 0.0018990106 0.0013798034 -326.60875 0 1152936 -326.60875 -326.60875 0.0021610721 -0.0062272511 -0.0017022753 0.014412743 -326.60875 0 Loop time of 0.799181 on 1 procs for 510 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.604481277 -326.608754097 -326.608754097 Force two-norm initial, final = 1.1677 1.97783e-05 Force max component initial, final = 1.01987 1.79736e-05 Final line search alpha, max atom move = 1 1.79736e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61195 | 0.61195 | 0.61195 | 0.0 | 76.57 Neigh | 0.090354 | 0.090354 | 0.090354 | 0.0 | 11.31 Comm | 0.029446 | 0.029446 | 0.029446 | 0.0 | 3.68 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.12 Other | | 0.06632 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 128 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152936 -326.50222 -326.50222 178.53109 -346.39145 111.32774 770.65699 -326.50222 0 1153000 -326.50575 -326.50575 -4.9470774 -29.933799 -34.862956 49.955523 -326.50575 0 1153100 -326.50583 -326.50583 -0.21655067 -2.556324 2.0250562 -0.11838419 -326.50583 0 1153200 -326.50583 -326.50583 0.071620677 0.3057205 -0.35761384 0.26675537 -326.50583 0 1153300 -326.50584 -326.50584 -0.1259826 -0.22943102 -0.029550555 -0.11896624 -326.50584 0 1153400 -326.50584 -326.50584 0.017675434 0.019739394 0.024609747 0.0086771603 -326.50584 0 1153500 -326.50584 -326.50584 -6.577807e-05 -1.7629774e-05 -0.00013963428 -4.0070156e-05 -326.50584 0 1153600 -326.50584 -326.50584 1.2087023e-06 2.0459318e-06 5.7224099e-08 1.5229509e-06 -326.50584 0 1153644 -326.50584 -326.50584 -2.8508415e-09 -2.8982407e-08 -3.0276965e-08 5.0706847e-08 -326.50584 0 Loop time of 1.03918 on 1 procs for 708 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.502216534 -326.505835306 -326.505835306 Force two-norm initial, final = 1.09742 1.62773e-10 Force max component initial, final = 0.961409 6.32508e-11 Final line search alpha, max atom move = 1 6.32508e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85688 | 0.85688 | 0.85688 | 0.0 | 82.46 Neigh | 0.054718 | 0.054718 | 0.054718 | 0.0 | 5.27 Comm | 0.034562 | 0.034562 | 0.034562 | 0.0 | 3.33 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.0013301 | 0.0013301 | 0.0013301 | 0.0 | 0.13 Other | | 0.09146 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153644 -326.41177 -326.41177 159.54857 -302.31964 97.228837 683.7365 -326.41177 0 1153700 -326.41452 -326.41452 22.16791 17.970827 1.4512755 47.081628 -326.41452 0 1153800 -326.41458 -326.41458 -1.7900581 -2.2504422 0.61605043 -3.7357825 -326.41458 0 1153900 -326.41458 -326.41458 0.86825643 1.2619271 1.4727927 -0.12995053 -326.41458 0 1154000 -326.41458 -326.41458 -0.020425837 -0.12992922 -0.22182837 0.29048008 -326.41458 0 1154099 -326.41458 -326.41458 -0.0035120785 0.0006336865 -0.0083878678 -0.0027820541 -326.41458 0 Loop time of 0.678372 on 1 procs for 455 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.411771017 -326.41457846 -326.41457846 Force two-norm initial, final = 0.97067 1.16783e-05 Force max component initial, final = 0.853156 1.04674e-05 Final line search alpha, max atom move = 1 1.04674e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54708 | 0.54708 | 0.54708 | 0.0 | 80.65 Neigh | 0.047605 | 0.047605 | 0.047605 | 0.0 | 7.02 Comm | 0.02354 | 0.02354 | 0.02354 | 0.0 | 3.47 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.13 Other | | 0.05914 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154099 -326.33794 -326.33794 97.279189 -307.22829 50.084806 548.98105 -326.33794 0 1154100 -326.3381 -326.3381 -77.370036 -100.96512 -24.820344 -106.32464 -326.3381 0 1154200 -326.33974 -326.33974 -2.4236422 -0.39762224 -4.1519131 -2.7213912 -326.33974 0 1154300 -326.33975 -326.33975 -2.4244718 -1.925059 -2.6724399 -2.6759166 -326.33975 0 1154400 -326.33975 -326.33975 0.9517552 -0.13276877 0.22943326 2.7586011 -326.33975 0 1154500 -326.33975 -326.33975 0.26164095 0.084934417 0.60675164 0.093236805 -326.33975 0 1154600 -326.33975 -326.33975 0.024074685 0.091350837 0.033731003 -0.052857784 -326.33975 0 1154608 -326.33975 -326.33975 0.0058957782 0.03803839 -0.0059968962 -0.01435416 -326.33975 0 Loop time of 0.765177 on 1 procs for 509 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 = -326.337943726 -326.33974784 -326.33974784 Force two-norm initial, final = 0.810417 5.26124e-05 Force max component initial, final = 0.685144 4.74869e-05 Final line search alpha, max atom move = 1 4.74869e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61106 | 0.61106 | 0.61106 | 0.0 | 79.86 Neigh | 0.060124 | 0.060124 | 0.060124 | 0.0 | 7.86 Comm | 0.02678 | 0.02678 | 0.02678 | 0.0 | 3.50 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.13 Other | | 0.06607 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154608 -326.28334 -326.28334 97.221156 -183.20399 56.453259 418.4142 -326.28334 0 1154700 -326.28437 -326.28437 4.4711793 8.6539158 -0.59734314 5.3569654 -326.28437 0 1154800 -326.28438 -326.28438 1.1032375 1.8240684 1.0699154 0.41572887 -326.28438 0 1154900 -326.28438 -326.28438 2.0629989 2.9423112 1.7451691 1.5015166 -326.28438 0 1155000 -326.28438 -326.28438 0.066144973 0.31960026 0.3357634 -0.45692874 -326.28438 0 1155100 -326.28438 -326.28438 -0.21500705 0.13872003 -0.57906495 -0.20467623 -326.28438 0 1155200 -326.28438 -326.28438 0.018834881 -0.097675008 -0.062575912 0.21675556 -326.28438 0 1155300 -326.28438 -326.28438 -0.014133037 0.039303428 -0.053005247 -0.028697293 -326.28438 0 1155338 -326.28438 -326.28438 -0.00091240329 -0.037881891 0.060591112 -0.02544643 -326.28438 0 Loop time of 1.04626 on 1 procs for 730 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.283342566 -326.284381233 -326.284381233 Force two-norm initial, final = 0.592398 9.51675e-05 Force max component initial, final = 0.52226 7.56349e-05 Final line search alpha, max atom move = 1 7.56349e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87471 | 0.87471 | 0.87471 | 0.0 | 83.60 Neigh | 0.040446 | 0.040446 | 0.040446 | 0.0 | 3.87 Comm | 0.034746 | 0.034746 | 0.034746 | 0.0 | 3.32 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.0014 | 0.0014 | 0.0014 | 0.0 | 0.13 Other | | 0.09474 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 58 Dangerous builds = 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 : 1155338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155338 -326.24914 -326.24914 61.536014 -111.16323 35.350009 260.42126 -326.24914 0 1155400 -326.24954 -326.24954 3.2238644 4.4291113 3.0289832 2.2134987 -326.24954 0 1155500 -326.24954 -326.24954 -0.89669009 -1.926157 0.5855286 -1.3494419 -326.24954 0 1155600 -326.24955 -326.24955 0.0304019 -0.96466382 0.91418099 0.14168853 -326.24955 0 1155700 -326.24955 -326.24955 -0.18982661 -0.24176288 -0.086445569 -0.24127139 -326.24955 0 1155800 -326.24955 -326.24955 0.024443458 0.0041175402 0.035691738 0.033521096 -326.24955 0 1155900 -326.24955 -326.24955 -0.00047941019 -0.00029862111 -0.00024353876 -0.00089607071 -326.24955 0 1155924 -326.24955 -326.24955 -0.0002199798 -0.00034717559 -0.00067132059 0.00035855677 -326.24955 0 Loop time of 0.843823 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.249138888 -326.249545524 -326.249545524 Force two-norm initial, final = 0.367393 1.05501e-06 Force max component initial, final = 0.325095 8.3808e-07 Final line search alpha, max atom move = 1 8.3808e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.701 | 0.701 | 0.701 | 0.0 | 83.07 Neigh | 0.037664 | 0.037664 | 0.037664 | 0.0 | 4.46 Comm | 0.028128 | 0.028128 | 0.028128 | 0.0 | 3.33 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.13 Other | | 0.07575 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155924 -326.23615 -326.23615 -9.5893436 -58.90545 -14.276111 44.41353 -326.23615 0 1156000 -326.23621 -326.23621 -0.19353223 -0.021243094 -0.032283743 -0.52706985 -326.23621 0 1156100 -326.23621 -326.23621 -0.56281401 0.94093107 0.60252502 -3.2318981 -326.23621 0 1156200 -326.23621 -326.23621 0.6474553 0.80240776 1.1094989 0.030459211 -326.23621 0 1156300 -326.23621 -326.23621 0.06383336 0.056999377 0.054680144 0.079820559 -326.23621 0 1156400 -326.23621 -326.23621 0.027811966 0.04406084 0.015329224 0.024045834 -326.23621 0 1156500 -326.23621 -326.23621 -3.124454e-05 0.00047388742 0.00040030032 -0.00096792137 -326.23621 0 1156600 -326.23621 -326.23621 -7.001564e-05 -8.4025302e-05 -0.00015631572 3.0294105e-05 -326.23621 0 1156700 -326.23621 -326.23621 -2.1016638e-09 4.3064271e-08 -6.276588e-08 1.3396617e-08 -326.23621 0 1156755 -326.23621 -326.23621 -8.0238656e-09 -1.1763904e-08 -5.8829082e-09 -6.424784e-09 -326.23621 0 Loop time of 1.1556 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.236149978 -326.236212 -326.236212 Force two-norm initial, final = 0.099885 2.80946e-11 Force max component initial, final = 0.07354 1.46869e-11 Final line search alpha, max atom move = 1 1.46869e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9954 | 0.9954 | 0.9954 | 0.0 | 86.14 Neigh | 0.013966 | 0.013966 | 0.013966 | 0.0 | 1.21 Comm | 0.036522 | 0.036522 | 0.036522 | 0.0 | 3.16 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0015953 | 0.0015953 | 0.0015953 | 0.0 | 0.14 Other | | 0.1079 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 1156755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156755 -326.24556 -326.24556 -15.257286 38.384476 -9.9419365 -74.214398 -326.24556 0 1156800 -326.24561 -326.24561 -8.3854685 -10.606444 -16.128041 1.578079 -326.24561 0 1156900 -326.24561 -326.24561 -0.080419213 -0.33884135 0.030166648 0.067417066 -326.24561 0 1157000 -326.24561 -326.24561 0.0081431068 0.11796718 -0.097788662 0.0042508063 -326.24561 0 1157100 -326.24561 -326.24561 0.0001756308 -0.001198402 -0.00087941804 0.0026047125 -326.24561 0 1157200 -326.24561 -326.24561 6.293686e-07 6.5756511e-07 6.3948617e-07 5.9105454e-07 -326.24561 0 1157225 -326.24561 -326.24561 7.7645391e-08 6.6689642e-08 9.244897e-08 7.3797563e-08 -326.24561 0 Loop time of 0.65665 on 1 procs for 470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.245562142 -326.245610936 -326.245610936 Force two-norm initial, final = 0.109585 2.12074e-10 Force max component initial, final = 0.0926519 1.15415e-10 Final line search alpha, max atom move = 1 1.15415e-10 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56242 | 0.56242 | 0.56242 | 0.0 | 85.65 Neigh | 0.011128 | 0.011128 | 0.011128 | 0.0 | 1.69 Comm | 0.020995 | 0.020995 | 0.020995 | 0.0 | 3.20 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.14 Other | | 0.06103 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 1157225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157225 -326.27743 -326.27743 -54.443674 128.34149 -50.930163 -240.74235 -326.27743 0 1157300 -326.27779 -326.27779 -0.29057443 2.1631433 -5.3728526 2.337986 -326.27779 0 1157400 -326.27779 -326.27779 0.30850921 2.1061849 -0.48790843 -0.69274886 -326.27779 0 1157500 -326.27779 -326.27779 0.10226319 -1.761458 0.75410933 1.3141383 -326.27779 0 1157600 -326.27779 -326.27779 0.64370876 0.6149491 0.70538146 0.61079572 -326.27779 0 1157654 -326.27779 -326.27779 0.052889705 0.090532975 0.034877886 0.033258255 -326.27779 0 Loop time of 0.611245 on 1 procs for 429 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 = -326.277429024 -326.277792177 -326.277792177 Force two-norm initial, final = 0.356419 0.000132406 Force max component initial, final = 0.300545 0.000113006 Final line search alpha, max atom move = 1 0.000113006 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51285 | 0.51285 | 0.51285 | 0.0 | 83.90 Neigh | 0.020929 | 0.020929 | 0.020929 | 0.0 | 3.42 Comm | 0.020342 | 0.020342 | 0.020342 | 0.0 | 3.33 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.14 Other | | 0.05615 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 1157654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157654 -326.3307 -326.3307 -57.062968 218.04271 -44.156772 -345.07484 -326.3307 0 1157700 -326.33153 -326.33153 -9.8634136 -60.091738 39.170686 -8.6691893 -326.33153 0 1157800 -326.33157 -326.33157 0.045130842 4.1344212 -3.921058 -0.077970641 -326.33157 0 1157900 -326.33157 -326.33157 -0.21407202 -0.7340509 0.43627279 -0.34443795 -326.33157 0 1158000 -326.33157 -326.33157 -0.11901846 0.047097838 -0.12566694 -0.27848627 -326.33157 0 1158100 -326.33157 -326.33157 0.050159687 -0.11278887 0.18366072 0.079607211 -326.33157 0 1158200 -326.33157 -326.33157 -0.053911513 -0.044013974 -0.067380985 -0.050339581 -326.33157 0 1158300 -326.33157 -326.33157 -0.0022340725 -0.026824649 0.0058588717 0.01426356 -326.33157 0 1158367 -326.33157 -326.33157 -0.0007746021 -0.00015106967 -0.0011521032 -0.0010206335 -326.33157 0 Loop time of 1.03292 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.330698683 -326.331568804 -326.331568804 Force two-norm initial, final = 0.529444 3.50897e-06 Force max component initial, final = 0.430764 1.43815e-06 Final line search alpha, max atom move = 1 1.43815e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86541 | 0.86541 | 0.86541 | 0.0 | 83.78 Neigh | 0.038812 | 0.038812 | 0.038812 | 0.0 | 3.76 Comm | 0.03407 | 0.03407 | 0.03407 | 0.0 | 3.30 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.02 Modify | 0.0013955 | 0.0013955 | 0.0013955 | 0.0 | 0.14 Other | | 0.093 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 56 Dangerous builds = 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 : 1158367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158367 -326.40397 -326.40397 -90.793416 295.33457 -47.269997 -520.44482 -326.40397 0 1158400 -326.40556 -326.40556 13.498624 1.7258554 25.072733 13.697283 -326.40556 0 1158500 -326.40567 -326.40567 -1.6914185 0.41335181 -9.1118671 3.6242597 -326.40567 0 1158600 -326.40568 -326.40568 0.41766367 -0.03789531 0.88793319 0.40295314 -326.40568 0 1158700 -326.40568 -326.40568 -0.25953324 0.79365186 -1.1079229 -0.46432871 -326.40568 0 1158800 -326.40568 -326.40568 -0.0046929984 0.019782555 -0.0036847204 -0.03017683 -326.40568 0 1158811 -326.40568 -326.40568 0.0037910153 0.0063218676 0.014957273 -0.0099060949 -326.40568 0 Loop time of 0.666986 on 1 procs for 444 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.403974666 -326.405675785 -326.405675785 Force two-norm initial, final = 0.770415 4.68249e-05 Force max component initial, final = 0.649627 1.86687e-05 Final line search alpha, max atom move = 1 1.86687e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53027 | 0.53027 | 0.53027 | 0.0 | 79.50 Neigh | 0.054422 | 0.054422 | 0.054422 | 0.0 | 8.16 Comm | 0.023551 | 0.023551 | 0.023551 | 0.0 | 3.53 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.13 Other | | 0.05773 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 78 Dangerous builds = 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 : 1158811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158811 -326.4937 -326.4937 -150.53478 285.81137 -92.645464 -644.77025 -326.4937 0 1158900 -326.49634 -326.49634 1.3973388 -0.57573024 6.2584044 -1.4906579 -326.49634 0 1159000 -326.49635 -326.49635 0.23648024 0.27140328 -0.79719825 1.2352357 -326.49635 0 1159100 -326.49635 -326.49635 0.48726935 1.6556313 0.38907199 -0.58289525 -326.49635 0 1159200 -326.49635 -326.49635 0.0091752531 -0.034990369 0.087535334 -0.025019207 -326.49635 0 1159257 -326.49635 -326.49635 -0.0022641973 -0.0036311242 -0.0062213318 0.0030598641 -326.49635 0 Loop time of 0.667538 on 1 procs for 446 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.49370022 -326.496353305 -326.496353305 Force two-norm initial, final = 0.915552 2.96778e-05 Force max component initial, final = 0.804709 1.02677e-05 Final line search alpha, max atom move = 1 1.02677e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53323 | 0.53323 | 0.53323 | 0.0 | 79.88 Neigh | 0.051509 | 0.051509 | 0.051509 | 0.0 | 7.72 Comm | 0.023577 | 0.023577 | 0.023577 | 0.0 | 3.53 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.13 Other | | 0.05825 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 74 Dangerous builds = 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 : 1159257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159257 -326.59541 -326.59541 -167.60911 326.31232 -105.36055 -723.77909 -326.59541 0 1159300 -326.59867 -326.59867 -59.709545 -144.69472 20.663878 -55.097796 -326.59867 0 1159400 -326.59883 -326.59883 -1.4824435 -3.9145154 -2.7462747 2.2134595 -326.59883 0 1159500 -326.59883 -326.59883 -2.5865076 -1.3026623 -5.4214336 -1.035427 -326.59883 0 1159600 -326.59883 -326.59883 -0.30964615 -0.38250344 -0.079658724 -0.46677629 -326.59883 0 1159700 -326.59883 -326.59883 -0.0036363539 0.014570566 0.00091337563 -0.026393004 -326.59883 0 1159744 -326.59883 -326.59883 0.00023008484 0.00034992312 0.00043756229 -9.7230889e-05 -326.59883 0 Loop time of 0.735436 on 1 procs for 487 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.595410111 -326.598833092 -326.598833092 Force two-norm initial, final = 1.03098 1.14829e-06 Force max component initial, final = 0.903142 5.45937e-07 Final line search alpha, max atom move = 1 5.45937e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58062 | 0.58062 | 0.58062 | 0.0 | 78.95 Neigh | 0.063764 | 0.063764 | 0.063764 | 0.0 | 8.67 Comm | 0.026312 | 0.026312 | 0.026312 | 0.0 | 3.58 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.13 Other | | 0.06366 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159744 -326.70359 -326.70359 -141.30302 401.2797 -112.64732 -712.54145 -326.70359 0 1159800 -326.70731 -326.70731 9.2538724 1.0032915 32.54679 -5.788464 -326.70731 0 1159900 -326.70742 -326.70742 -3.1335969 -12.055755 4.7501266 -2.0951617 -326.70742 0 1160000 -326.70743 -326.70743 -0.27742056 -0.13195407 -0.019449359 -0.68085825 -326.70743 0 1160100 -326.70743 -326.70743 -0.0025045279 0.0042058029 -0.013258713 0.0015393264 -326.70743 0 1160131 -326.70743 -326.70743 7.6586153e-05 -0.0012827051 0.0016159599 -0.00010349631 -326.70743 0 Loop time of 0.587058 on 1 procs for 387 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.70358719 -326.707427709 -326.707427709 Force two-norm initial, final = 1.06335 3.96779e-06 Force max component initial, final = 0.88893 2.01578e-06 Final line search alpha, max atom move = 1 2.01578e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46191 | 0.46191 | 0.46191 | 0.0 | 78.68 Neigh | 0.052526 | 0.052526 | 0.052526 | 0.0 | 8.95 Comm | 0.021113 | 0.021113 | 0.021113 | 0.0 | 3.60 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.13 Other | | 0.05064 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160131 -326.81184 -326.81184 -139.01776 402.46069 -115.06314 -704.45084 -326.81184 0 1160200 -326.81542 -326.81542 -43.384788 -65.774011 -47.4706 -16.909753 -326.81542 0 1160300 -326.81562 -326.81562 3.4051312 4.0797391 7.4054679 -1.2698134 -326.81562 0 1160400 -326.81563 -326.81563 -0.29560103 0.75033672 -1.2444456 -0.39269422 -326.81563 0 1160500 -326.81563 -326.81563 0.90560757 1.4957354 0.36487946 0.85620784 -326.81563 0 1160600 -326.81563 -326.81563 -0.033284722 -0.069871281 -0.084929987 0.054947102 -326.81563 0 1160700 -326.81563 -326.81563 0.027013969 0.049826449 0.041050676 -0.0098352186 -326.81563 0 1160800 -326.81563 -326.81563 -0.05310336 -0.049301321 -0.054125731 -0.055883027 -326.81563 0 1160900 -326.81563 -326.81563 -0.006457473 -0.0076383722 -0.0063244481 -0.0054095988 -326.81563 0 1160934 -326.81563 -326.81563 -8.9129062e-06 9.5233984e-05 -0.00014881334 2.6840638e-05 -326.81563 0 Loop time of 1.23693 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.811836043 -326.81562674 -326.81562674 Force two-norm initial, final = 1.05553 6.93121e-07 Force max component initial, final = 0.878646 1.85595e-07 Final line search alpha, max atom move = 1 1.85595e-07 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95832 | 0.95832 | 0.95832 | 0.0 | 77.48 Neigh | 0.12596 | 0.12596 | 0.12596 | 0.0 | 10.18 Comm | 0.045572 | 0.045572 | 0.045572 | 0.0 | 3.68 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.02 Modify | 0.0015619 | 0.0015619 | 0.0015619 | 0.0 | 0.13 Other | | 0.1053 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 182 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160934 -326.91325 -326.91325 -144.26754 356.46191 -140.06639 -649.19815 -326.91325 0 1161000 -326.91631 -326.91631 13.91539 11.340646 4.0194958 26.386029 -326.91631 0 1161100 -326.91643 -326.91643 5.9621308 -8.2686942 -4.0762751 30.231362 -326.91643 0 1161200 -326.91644 -326.91644 -1.4414548 -1.7890928 -3.6619008 1.1266291 -326.91644 0 1161300 -326.91644 -326.91644 -0.10588151 -0.38473344 0.012263688 0.054825238 -326.91644 0 1161400 -326.91644 -326.91644 0.061986117 0.098093446 0.049810775 0.038054129 -326.91644 0 1161500 -326.91644 -326.91644 -0.00097107046 0.0048489938 -0.012449457 0.0046872517 -326.91644 0 1161600 -326.91644 -326.91644 7.4941886e-05 -0.00079845122 0.00061746924 0.00040580764 -326.91644 0 1161700 -326.91644 -326.91644 2.1813186e-07 -1.6784891e-07 6.227631e-07 1.9948138e-07 -326.91644 0 1161735 -326.91644 -326.91644 -6.1984491e-10 3.9993493e-09 3.3113309e-10 -6.1900172e-09 -326.91644 0 Loop time of 1.1824 on 1 procs for 801 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.913252505 -326.916440988 -326.916440988 Force two-norm initial, final = 0.971174 1.12418e-11 Force max component initial, final = 0.809547 7.71985e-12 Final line search alpha, max atom move = 1 7.71985e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95502 | 0.95502 | 0.95502 | 0.0 | 80.77 Neigh | 0.079809 | 0.079809 | 0.079809 | 0.0 | 6.75 Comm | 0.041293 | 0.041293 | 0.041293 | 0.0 | 3.49 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.0015433 | 0.0015433 | 0.0015433 | 0.0 | 0.13 Other | | 0.1045 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161735 -326.99687 -326.99687 -149.21173 224.8296 -103.48224 -568.98255 -326.99687 0 1161800 -326.99904 -326.99904 -17.93685 -3.2950071 -19.444547 -31.070996 -326.99904 0 1161900 -326.99912 -326.99912 1.2976051 1.1033632 4.5124119 -1.7229597 -326.99912 0 1162000 -326.99913 -326.99913 -0.32524407 -0.22182642 -1.9457711 1.1918653 -326.99913 0 1162100 -326.99913 -326.99913 -0.077126063 -0.34233683 -0.2249995 0.33595814 -326.99913 0 1162200 -326.99913 -326.99913 -0.42329073 -0.2601947 -0.28467718 -0.72500031 -326.99913 0 1162300 -326.99913 -326.99913 -0.049191255 -0.044374261 -0.014953238 -0.088246266 -326.99913 0 1162400 -326.99913 -326.99913 -0.10968184 -0.18516307 -0.19596843 0.052085993 -326.99913 0 1162500 -326.99913 -326.99913 -0.00076831721 0.0065752123 -0.0085756868 -0.00030447708 -326.99913 0 1162526 -326.99913 -326.99913 -0.0019001037 -0.0088300592 0.016856614 -0.013726866 -326.99913 0 Loop time of 1.18052 on 1 procs for 791 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.996869316 -326.999127752 -326.999127752 Force two-norm initial, final = 0.799877 2.94304e-05 Force max component initial, final = 0.709373 2.10145e-05 Final line search alpha, max atom move = 1 2.10145e-05 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94224 | 0.94224 | 0.94224 | 0.0 | 79.82 Neigh | 0.091954 | 0.091954 | 0.091954 | 0.0 | 7.79 Comm | 0.041783 | 0.041783 | 0.041783 | 0.0 | 3.54 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.02 Modify | 0.0015244 | 0.0015244 | 0.0015244 | 0.0 | 0.13 Other | | 0.1028 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 134 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162526 -327.05169 -327.05169 -102.85556 143.39554 -81.307154 -370.65506 -327.05169 0 1162600 -327.05265 -327.05265 6.946158 12.653584 6.0910606 2.0938295 -327.05265 0 1162700 -327.05268 -327.05268 -0.049888883 0.099122001 1.1099623 -1.3587509 -327.05268 0 1162800 -327.05268 -327.05268 1.4313589 -2.288879 2.9837346 3.599221 -327.05268 0 1162900 -327.05268 -327.05268 -0.059744044 0.16113284 0.54766164 -0.88802662 -327.05268 0 1163000 -327.05268 -327.05268 0.0077556099 0.056641094 -0.011115043 -0.022259221 -327.05268 0 1163100 -327.05268 -327.05268 0.00047042689 0.00024474837 0.00059949145 0.00056704084 -327.05268 0 1163200 -327.05268 -327.05268 3.2157937e-05 1.0998459e-05 5.2548143e-05 3.2927207e-05 -327.05268 0 1163300 -327.05268 -327.05268 -2.4357701e-08 -4.8521608e-07 -4.8609407e-07 8.9823706e-07 -327.05268 0 1163355 -327.05268 -327.05268 2.2550992e-09 3.2602548e-08 1.1126483e-08 -3.6963733e-08 -327.05268 0 Loop time of 1.19408 on 1 procs for 829 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 = -327.05168904 -327.052684911 -327.052684911 Force two-norm initial, final = 0.5235 6.66248e-11 Force max component initial, final = 0.462033 4.60794e-11 Final line search alpha, max atom move = 1 4.60794e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98986 | 0.98986 | 0.98986 | 0.0 | 82.90 Neigh | 0.054599 | 0.054599 | 0.054599 | 0.0 | 4.57 Comm | 0.039919 | 0.039919 | 0.039919 | 0.0 | 3.34 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.0016017 | 0.0016017 | 0.0016017 | 0.0 | 0.13 Other | | 0.1079 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163355 -327.06947 -327.06947 6.5121445 165.61235 -42.069669 -104.00625 -327.06947 0 1163400 -327.06959 -327.06959 -1.8353047 -10.003605 -2.9156585 7.4133496 -327.06959 0 1163500 -327.0696 -327.0696 -1.0303463 -1.2570411 -1.1499472 -0.68405056 -327.0696 0 1163600 -327.0696 -327.0696 0.10135714 0.62977134 0.21424039 -0.53994031 -327.0696 0 1163700 -327.0696 -327.0696 -0.0018245472 0.062749592 -0.02234519 -0.045878043 -327.0696 0 1163758 -327.0696 -327.0696 -0.0019403995 0.0036612216 0.015200146 -0.024682566 -327.0696 0 Loop time of 0.585169 on 1 procs for 403 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.069473717 -327.069601752 -327.069601752 Force two-norm initial, final = 0.253596 3.65543e-05 Force max component initial, final = 0.206418 3.0766e-05 Final line search alpha, max atom move = 1 3.0766e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47826 | 0.47826 | 0.47826 | 0.0 | 81.73 Neigh | 0.034066 | 0.034066 | 0.034066 | 0.0 | 5.82 Comm | 0.020133 | 0.020133 | 0.020133 | 0.0 | 3.44 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.13 Other | | 0.05185 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 1163758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163758 -327.0474 -327.0474 1.5220915 -71.041255 -28.500423 104.10795 -327.0474 0 1163800 -327.04753 -327.04753 -0.22012407 -0.42589933 1.0299616 -1.2644344 -327.04753 0 1163900 -327.04753 -327.04753 -0.27399962 0.077492847 -0.54720232 -0.35228938 -327.04753 0 1164000 -327.04753 -327.04753 -0.37916146 -0.21651295 -0.26177237 -0.65919905 -327.04753 0 1164100 -327.04753 -327.04753 -0.067542489 -0.16414812 -0.011489263 -0.026990085 -327.04753 0 1164147 -327.04753 -327.04753 -0.003145343 0.0030209071 -0.013949348 0.0014924122 -327.04753 0 Loop time of 0.547972 on 1 procs for 389 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.047399839 -327.047534261 -327.047534261 Force two-norm initial, final = 0.17086 1.80745e-05 Force max component initial, final = 0.12976 1.73865e-05 Final line search alpha, max atom move = 1 1.73865e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46276 | 0.46276 | 0.46276 | 0.0 | 84.45 Neigh | 0.016399 | 0.016399 | 0.016399 | 0.0 | 2.99 Comm | 0.018001 | 0.018001 | 0.018001 | 0.0 | 3.28 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.13 Other | | 0.04997 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 1164147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164147 -326.98778 -326.98778 28.042241 -262.94398 -5.6019262 352.67263 -326.98778 0 1164200 -326.98878 -326.98878 -3.5369177 44.585975 -11.812242 -43.384486 -326.98878 0 1164300 -326.98882 -326.98882 -0.92697513 -1.2430404 -0.94886486 -0.5890201 -326.98882 0 1164400 -326.98882 -326.98882 0.26924792 0.6255888 0.53311237 -0.35095742 -326.98882 0 1164500 -326.98882 -326.98882 -0.031306443 0.010416494 -0.058964973 -0.045370849 -326.98882 0 1164600 -326.98882 -326.98882 -0.0093991568 -0.062098604 0.013460588 0.020440545 -326.98882 0 1164700 -326.98882 -326.98882 0.060601282 0.010124146 0.0556595 0.1160202 -326.98882 0 1164719 -326.98882 -326.98882 0.0021383868 0.0095792293 0.015769473 -0.018933542 -326.98882 0 Loop time of 0.827023 on 1 procs for 572 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.987776527 -326.988820869 -326.988820869 Force two-norm initial, final = 0.567344 3.76412e-05 Force max component initial, final = 0.439571 2.35955e-05 Final line search alpha, max atom move = 1 2.35955e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68257 | 0.68257 | 0.68257 | 0.0 | 82.53 Neigh | 0.041524 | 0.041524 | 0.041524 | 0.0 | 5.02 Comm | 0.027838 | 0.027838 | 0.027838 | 0.0 | 3.37 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.13 Other | | 0.07384 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164719 -326.89769 -326.89769 163.80585 -153.92564 1.8774208 643.46577 -326.89769 0 1164800 -326.90041 -326.90041 -16.296027 -4.7226573 -6.5047506 -37.660672 -326.90041 0 1164900 -326.90043 -326.90043 -1.4554848 -2.240804 -3.0879398 0.96228925 -326.90043 0 1165000 -326.90043 -326.90043 -0.205514 -0.81992562 -0.10634302 0.30972664 -326.90043 0 1165100 -326.90043 -326.90043 0.0037068786 0.00028803952 -0.017309102 0.028141698 -326.90043 0 1165200 -326.90043 -326.90043 0.00072692165 0.0012133549 0.00074876471 0.0002186453 -326.90043 0 1165300 -326.90043 -326.90043 1.1954049e-05 5.7771226e-06 1.0457126e-05 1.9627897e-05 -326.90043 0 1165400 -326.90043 -326.90043 -5.1961784e-10 -4.1302973e-09 -4.5931752e-10 3.0307613e-09 -326.90043 0 1165490 -326.90043 -326.90043 1.3186376e-09 -1.4445992e-09 1.6240362e-10 5.2381084e-09 -326.90043 0 Loop time of 1.12657 on 1 procs for 771 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 = -326.897686633 -326.900431032 -326.900431032 Force two-norm initial, final = 0.857329 7.33778e-12 Force max component initial, final = 0.802045 6.5284e-12 Final line search alpha, max atom move = 1 6.5284e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92209 | 0.92209 | 0.92209 | 0.0 | 81.85 Neigh | 0.063799 | 0.063799 | 0.063799 | 0.0 | 5.66 Comm | 0.038778 | 0.038778 | 0.038778 | 0.0 | 3.44 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.02 Modify | 0.0016143 | 0.0016143 | 0.0016143 | 0.0 | 0.14 Other | | 0.1 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165490 -326.78767 -326.78767 183.10777 -279.6636 30.364285 798.62261 -326.78767 0 1165500 -326.79089 -326.79089 -132.48983 -17.85211 -175.22133 -204.39604 -326.79089 0 1165600 -326.79172 -326.79172 -1.5949295 -3.573865 0.88220422 -2.0931276 -326.79172 0 1165700 -326.79175 -326.79175 1.9716595 3.0655097 -0.82422198 3.6736908 -326.79175 0 1165800 -326.79175 -326.79175 -0.0068735827 1.9678379 -1.5557186 -0.43274014 -326.79175 0 1165900 -326.79175 -326.79175 -0.33283382 0.24577643 -0.40407824 -0.84019965 -326.79175 0 1166000 -326.79175 -326.79175 -0.055064346 -0.032490183 -0.075996608 -0.056706246 -326.79175 0 1166100 -326.79175 -326.79175 0.00022977665 -0.071223331 -0.0018748054 0.073787466 -326.79175 0 1166200 -326.79175 -326.79175 -0.0022129538 -0.0018722436 -0.0024625507 -0.002304067 -326.79175 0 1166300 -326.79175 -326.79175 -0.00029031628 -0.0001436867 -0.00034629751 -0.00038096465 -326.79175 0 1166400 -326.79175 -326.79175 1.2787329e-06 5.7162166e-07 1.9834245e-06 1.2811524e-06 -326.79175 0 1166412 -326.79175 -326.79175 6.8219574e-08 -1.1718745e-05 1.3430567e-05 -1.5071634e-06 -326.79175 0 Loop time of 1.3279 on 1 procs for 922 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.78767006 -326.791746583 -326.791746583 Force two-norm initial, final = 1.0941 2.24075e-08 Force max component initial, final = 0.995633 1.67458e-08 Final line search alpha, max atom move = 1 1.67458e-08 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1008 | 1.1008 | 1.1008 | 0.0 | 82.90 Neigh | 0.061692 | 0.061692 | 0.061692 | 0.0 | 4.65 Comm | 0.044596 | 0.044596 | 0.044596 | 0.0 | 3.36 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.02 Modify | 0.0017662 | 0.0017662 | 0.0017662 | 0.0 | 0.13 Other | | 0.1188 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 88 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166412 -326.66736 -326.66736 221.17365 -327.00253 59.235261 931.28822 -326.66736 0 1166500 -326.67246 -326.67246 -1.3240388 4.2088082 -25.297078 17.116153 -326.67246 0 1166600 -326.6725 -326.6725 -2.0151527 -2.0797922 -1.9172094 -2.0484566 -326.6725 0 1166700 -326.6725 -326.6725 -0.62155524 -1.6505793 -0.55543805 0.34135162 -326.6725 0 1166800 -326.6725 -326.6725 0.013943835 0.11084306 0.037569904 -0.10658145 -326.6725 0 1166882 -326.6725 -326.6725 7.0457897e-05 0.00029234261 3.7758028e-06 -8.4744725e-05 -326.6725 0 Loop time of 0.698121 on 1 procs for 470 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.667361444 -326.672501166 -326.672501166 Force two-norm initial, final = 1.27374 2.53372e-06 Force max component initial, final = 1.16128 5.13497e-07 Final line search alpha, max atom move = 1 5.13497e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56078 | 0.56078 | 0.56078 | 0.0 | 80.33 Neigh | 0.051403 | 0.051403 | 0.051403 | 0.0 | 7.36 Comm | 0.024258 | 0.024258 | 0.024258 | 0.0 | 3.47 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.13 Other | | 0.06068 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166882 -326.74047 -326.74047 -80.900147 -1.0312525 228.05569 -469.72488 -326.74047 0 1166900 -326.74166 -326.74166 94.537406 95.226831 81.814856 106.57053 -326.74166 0 1167000 -326.74203 -326.74203 7.2904408 -15.277058 1.1678094 35.980571 -326.74203 0 1167100 -326.74206 -326.74206 -0.29903218 -0.12006245 -0.42158478 -0.35544931 -326.74206 0 1167200 -326.74206 -326.74206 -0.14543727 0.31841614 -0.37862432 -0.37610362 -326.74206 0 1167300 -326.74206 -326.74206 0.26137307 0.36046832 0.27925699 0.14439389 -326.74206 0 1167400 -326.74206 -326.74206 -0.011791833 -0.014069024 -0.0085239113 -0.012782563 -326.74206 0 1167500 -326.74206 -326.74206 -4.4561709e-06 0.00033241447 5.0394157e-05 -0.00039617714 -326.74206 0 1167600 -326.74206 -326.74206 0.0011636123 0.0011585317 0.0012912901 0.001041015 -326.74206 0 1167700 -326.74206 -326.74206 3.3559538e-08 2.0641557e-07 6.5166169e-08 -1.7090312e-07 -326.74206 0 1167740 -326.74206 -326.74206 2.3613286e-08 5.0315758e-08 3.3819034e-08 -1.3294933e-08 -326.74206 0 Loop time of 1.25938 on 1 procs for 858 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.740468666 -326.742055799 -326.742055799 Force two-norm initial, final = 0.672115 8.91089e-11 Force max component initial, final = 0.585876 6.27507e-11 Final line search alpha, max atom move = 1 6.27507e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0256 | 1.0256 | 1.0256 | 0.0 | 81.44 Neigh | 0.077863 | 0.077863 | 0.077863 | 0.0 | 6.18 Comm | 0.043122 | 0.043122 | 0.043122 | 0.0 | 3.42 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.02 Modify | 0.001636 | 0.001636 | 0.001636 | 0.0 | 0.13 Other | | 0.1109 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167740 -326.62354 -326.62354 229.75389 -346.81851 138.86409 897.21608 -326.62354 0 1167800 -326.62818 -326.62818 -8.3882067 -3.0090057 -7.6321492 -14.523465 -326.62818 0 1167900 -326.62828 -326.62828 0.1355026 0.70617596 -0.59213433 0.29246616 -326.62828 0 1168000 -326.62828 -326.62828 -0.4029129 -0.67976434 -0.4088359 -0.12013846 -326.62828 0 1168100 -326.62828 -326.62828 0.034229315 -0.0042951422 0.0056812025 0.10130188 -326.62828 0 1168164 -326.62828 -326.62828 -0.0030274028 0.00034679784 -0.0079225232 -0.001506483 -326.62828 0 Loop time of 0.652039 on 1 procs for 424 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.62354354 -326.628277854 -326.628277854 Force two-norm initial, final = 1.25012 1.03313e-05 Force max component initial, final = 1.11892 9.88155e-06 Final line search alpha, max atom move = 1 9.88155e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50743 | 0.50743 | 0.50743 | 0.0 | 77.82 Neigh | 0.065148 | 0.065148 | 0.065148 | 0.0 | 9.99 Comm | 0.023477 | 0.023477 | 0.023477 | 0.0 | 3.60 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.13 Other | | 0.05504 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 90 Dangerous builds = 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 : 1168164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168164 -326.51473 -326.51473 223.48316 -331.94752 132.17789 870.21911 -326.51473 0 1168200 -326.51879 -326.51879 -72.313496 -6.96702 -136.40295 -73.570516 -326.51879 0 1168300 -326.5191 -326.5191 2.9424864 3.7345591 8.0129163 -2.9200161 -326.5191 0 1168400 -326.51911 -326.51911 -0.51735881 -4.0793206 -1.498218 4.0254621 -326.51911 0 1168500 -326.51911 -326.51911 -0.64366878 -0.84679151 -0.7700504 -0.31416443 -326.51911 0 1168600 -326.51911 -326.51911 0.0017660853 -0.0033802608 0.00015412515 0.0085243916 -326.51911 0 1168700 -326.51911 -326.51911 5.5869311e-06 5.1038891e-05 -6.5496557e-05 3.1218459e-05 -326.51911 0 1168800 -326.51911 -326.51911 1.0187599e-06 1.3016108e-06 1.222405e-06 5.32264e-07 -326.51911 0 1168877 -326.51911 -326.51911 7.6360388e-08 1.9293395e-08 1.0019112e-07 1.0959665e-07 -326.51911 0 Loop time of 1.05304 on 1 procs for 713 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 = -326.514731313 -326.519110758 -326.519110758 Force two-norm initial, final = 1.20994 1.87539e-10 Force max component initial, final = 1.08553 1.367e-10 Final line search alpha, max atom move = 1 1.367e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85279 | 0.85279 | 0.85279 | 0.0 | 80.98 Neigh | 0.070072 | 0.070072 | 0.070072 | 0.0 | 6.65 Comm | 0.036247 | 0.036247 | 0.036247 | 0.0 | 3.44 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.0013649 | 0.0013649 | 0.0013649 | 0.0 | 0.13 Other | | 0.09237 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168877 -326.41653 -326.41653 173.41828 -320.98848 94.563388 746.67994 -326.41653 0 1168900 -326.41956 -326.41956 14.753234 3.802723 59.07067 -18.61369 -326.41956 0 1169000 -326.41986 -326.41986 -0.51799861 1.2493576 -2.3334554 -0.46989804 -326.41986 0 1169100 -326.41987 -326.41987 0.25488505 0.76802201 -0.19555529 0.19218842 -326.41987 0 1169200 -326.41987 -326.41987 0.038292182 -0.19386266 -0.004884148 0.31362336 -326.41987 0 1169300 -326.41987 -326.41987 -0.00060359414 0.01122759 -0.0094492361 -0.0035891359 -326.41987 0 1169382 -326.41987 -326.41987 -0.0003072378 -0.00034805228 0.00026137765 -0.00083503879 -326.41987 0 Loop time of 0.777783 on 1 procs for 505 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.416526031 -326.419868852 -326.419868852 Force two-norm initial, final = 1.05396 1.17938e-06 Force max component initial, final = 0.93167 1.04182e-06 Final line search alpha, max atom move = 1 1.04182e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60509 | 0.60509 | 0.60509 | 0.0 | 77.80 Neigh | 0.077445 | 0.077445 | 0.077445 | 0.0 | 9.96 Comm | 0.028303 | 0.028303 | 0.028303 | 0.0 | 3.64 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.13 Other | | 0.06581 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169382 -326.33303 -326.33303 131.43874 -301.35295 66.012109 629.65706 -326.33303 0 1169400 -326.33514 -326.33514 -91.140096 69.192244 -237.6743 -104.93824 -326.33514 0 1169500 -326.33539 -326.33539 -4.043297 -5.1818761 -11.498568 4.5505533 -326.33539 0 1169600 -326.33539 -326.33539 -0.30269095 1.4222226 -1.4449675 -0.88532787 -326.33539 0 1169700 -326.33539 -326.33539 -0.036083504 0.25089397 -1.0205048 0.66136036 -326.33539 0 1169800 -326.33539 -326.33539 -0.033181981 0.23904408 0.10439041 -0.44298043 -326.33539 0 1169900 -326.33539 -326.33539 0.12873363 0.033238082 0.13403634 0.21892647 -326.33539 0 1170000 -326.33539 -326.33539 -0.0011595701 -0.0015746705 -0.010134844 0.008230804 -326.33539 0 1170083 -326.33539 -326.33539 -0.0053340202 -0.011169349 -0.0054260301 0.00059331866 -326.33539 0 Loop time of 1.01469 on 1 procs for 701 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.333033885 -326.335392931 -326.335392931 Force two-norm initial, final = 0.902092 1.74674e-05 Force max component initial, final = 0.785821 1.39441e-05 Final line search alpha, max atom move = 1 1.39441e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83838 | 0.83838 | 0.83838 | 0.0 | 82.62 Neigh | 0.048805 | 0.048805 | 0.048805 | 0.0 | 4.81 Comm | 0.034065 | 0.034065 | 0.034065 | 0.0 | 3.36 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.0013433 | 0.0013433 | 0.0013433 | 0.0 | 0.13 Other | | 0.09189 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170083 -326.26831 -326.26831 98.452632 -243.1448 46.801851 491.70085 -326.26831 0 1170100 -326.26954 -326.26954 44.385116 112.03241 32.438097 -11.315158 -326.26954 0 1170200 -326.26973 -326.26973 1.320583 -1.3613977 3.6148278 1.7083189 -326.26973 0 1170300 -326.26973 -326.26973 0.20135153 -0.064691091 0.95571351 -0.28696783 -326.26973 0 1170400 -326.26973 -326.26973 0.60205193 0.43421484 0.57657296 0.79536798 -326.26973 0 1170500 -326.26973 -326.26973 -0.24126862 -0.48146089 -0.14399129 -0.098353662 -326.26973 0 1170600 -326.26973 -326.26973 -0.01430269 0.0018649445 -0.020939209 -0.023833807 -326.26973 0 1170700 -326.26973 -326.26973 -2.7783721e-05 0.00056067241 0.00032391586 -0.00096793943 -326.26973 0 1170800 -326.26973 -326.26973 6.8288638e-08 -7.341812e-06 -6.799214e-06 1.4345892e-05 -326.26973 0 1170890 -326.26973 -326.26973 -1.9104474e-08 -2.8958986e-08 -1.6449569e-08 -1.1904866e-08 -326.26973 0 Loop time of 1.14918 on 1 procs for 807 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 = -326.26830725 -326.26973322 -326.26973322 Force two-norm initial, final = 0.707824 6.55407e-11 Force max component initial, final = 0.613752 3.61565e-11 Final line search alpha, max atom move = 1 3.61565e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96738 | 0.96738 | 0.96738 | 0.0 | 84.18 Neigh | 0.037817 | 0.037817 | 0.037817 | 0.0 | 3.29 Comm | 0.037704 | 0.037704 | 0.037704 | 0.0 | 3.28 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.0015581 | 0.0015581 | 0.0015581 | 0.0 | 0.14 Other | | 0.1045 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170890 -326.22354 -326.22354 80.28456 -144.70159 41.699837 343.85544 -326.22354 0 1170900 -326.22409 -326.22409 -2.405707 -10.474892 6.623761 -3.36599 -326.22409 0 1171000 -326.22423 -326.22423 -2.5230494 -3.8353577 -3.7048493 -0.028941177 -326.22423 0 1171100 -326.22423 -326.22423 -0.17103877 0.050120871 -0.23957065 -0.32366654 -326.22423 0 1171200 -326.22423 -326.22423 -0.15700464 -0.48762755 -0.26291312 0.27952675 -326.22423 0 1171300 -326.22423 -326.22423 -0.020308311 0.025124647 -0.035268038 -0.050781541 -326.22423 0 1171400 -326.22423 -326.22423 -0.0016494965 -0.0020716843 -0.0025845749 -0.0002922303 -326.22423 0 1171485 -326.22423 -326.22423 -0.0044641552 -0.0062462776 -0.0020231678 -0.0051230202 -326.22423 0 Loop time of 0.84859 on 1 procs for 595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.223536763 -326.224234868 -326.224234868 Force two-norm initial, final = 0.483324 1.04232e-05 Force max component initial, final = 0.429264 7.79913e-06 Final line search alpha, max atom move = 1 7.79913e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71128 | 0.71128 | 0.71128 | 0.0 | 83.82 Neigh | 0.030603 | 0.030603 | 0.030603 | 0.0 | 3.61 Comm | 0.028172 | 0.028172 | 0.028172 | 0.0 | 3.32 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.14 Other | | 0.07723 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 44 Dangerous builds = 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 : 1171485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171485 -326.19986 -326.19986 43.141734 -72.072962 22.26769 179.23047 -326.19986 0 1171500 -326.20002 -326.20002 3.7957998 7.002265 -0.47280299 4.8579373 -326.20002 0 1171600 -326.20005 -326.20005 -0.15323153 -0.0063975944 -1.2480492 0.79475215 -326.20005 0 1171700 -326.20005 -326.20005 0.39570923 0.36870903 -0.053142471 0.87156113 -326.20005 0 1171800 -326.20005 -326.20005 0.16029032 0.40266382 0.1690185 -0.090811359 -326.20005 0 1171900 -326.20005 -326.20005 0.065675026 -0.1121875 0.062222523 0.24699006 -326.20005 0 1172000 -326.20005 -326.20005 0.007187635 0.0099276342 0.0032421799 0.0083930909 -326.20005 0 1172100 -326.20005 -326.20005 0.0018949835 -0.0036725349 0.00957024 -0.00021275446 -326.20005 0 1172178 -326.20005 -326.20005 0.00010953657 0.00062420798 0.00018190744 -0.00047750571 -326.20005 0 Loop time of 0.96673 on 1 procs for 693 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.199855413 -326.200051681 -326.200051681 Force two-norm initial, final = 0.250619 1.01488e-06 Force max component initial, final = 0.223772 7.79403e-07 Final line search alpha, max atom move = 1 7.79403e-07 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83198 | 0.83198 | 0.83198 | 0.0 | 86.06 Neigh | 0.012643 | 0.012643 | 0.012643 | 0.0 | 1.31 Comm | 0.030747 | 0.030747 | 0.030747 | 0.0 | 3.18 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0013335 | 0.0013335 | 0.0013335 | 0.0 | 0.14 Other | | 0.0898 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 1172178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172178 -326.19834 -326.19834 -29.945243 -21.024637 -26.231642 -42.579449 -326.19834 0 1172200 -326.19837 -326.19837 1.2136072 -0.6404908 2.1038395 2.177473 -326.19837 0 1172300 -326.19838 -326.19838 -2.5749927 -4.7943819 -1.7776494 -1.1529468 -326.19838 0 1172400 -326.19838 -326.19838 -0.39869961 -0.75854036 0.43928022 -0.87683868 -326.19838 0 1172500 -326.19838 -326.19838 -0.18703033 -0.57738008 -0.018491486 0.034780564 -326.19838 0 1172600 -326.19838 -326.19838 0.077755701 0.083974989 0.086089231 0.063202884 -326.19838 0 1172700 -326.19838 -326.19838 0.00037850013 0.00044039733 0.00046629597 0.00022880709 -326.19838 0 1172800 -326.19838 -326.19838 4.330683e-05 5.6658298e-05 2.0453364e-05 5.2808828e-05 -326.19838 0 1172900 -326.19838 -326.19838 -3.07165e-07 -3.2109224e-07 -2.8105782e-07 -3.1934494e-07 -326.19838 0 1173000 -326.19838 -326.19838 2.9032797e-09 -5.3753182e-09 5.2494888e-09 8.8356686e-09 -326.19838 0 1173021 -326.19838 -326.19838 -1.3759145e-08 -2.3940988e-10 -1.8141954e-08 -2.2896072e-08 -326.19838 0 Loop time of 1.18365 on 1 procs for 843 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.198340175 -326.198381727 -326.198381727 Force two-norm initial, final = 0.0712625 3.97392e-11 Force max component initial, final = 0.053164 2.85872e-11 Final line search alpha, max atom move = 1 2.85872e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0145 | 1.0145 | 1.0145 | 0.0 | 85.71 Neigh | 0.019682 | 0.019682 | 0.019682 | 0.0 | 1.66 Comm | 0.038018 | 0.038018 | 0.038018 | 0.0 | 3.21 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.02 Modify | 0.0016038 | 0.0016038 | 0.0016038 | 0.0 | 0.14 Other | | 0.1096 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173021 -326.21928 -326.21928 -69.273945 51.95589 -47.440056 -212.33767 -326.21928 0 1173100 -326.21949 -326.21949 1.6299765 1.3861312 1.7214955 1.7823027 -326.21949 0 1173200 -326.2195 -326.2195 -0.16432969 -0.21403776 0.62770054 -0.90665185 -326.2195 0 1173300 -326.2195 -326.2195 -0.023941139 0.13068589 -0.21155108 0.0090417811 -326.2195 0 1173400 -326.2195 -326.2195 -0.0076965419 -0.14787604 0.10806408 0.016722328 -326.2195 0 1173500 -326.2195 -326.2195 0.00020363707 -0.0014947548 0.0025827717 -0.00047710567 -326.2195 0 Loop time of 0.701739 on 1 procs for 479 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 = -326.219276034 -326.219498673 -326.219498673 Force two-norm initial, final = 0.286071 4.50944e-06 Force max component initial, final = 0.265113 3.22453e-06 Final line search alpha, max atom move = 1 3.22453e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57361 | 0.57361 | 0.57361 | 0.0 | 81.74 Neigh | 0.041241 | 0.041241 | 0.041241 | 0.0 | 5.88 Comm | 0.023919 | 0.023919 | 0.023919 | 0.0 | 3.41 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.13 Other | | 0.06195 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173500 -326.26274 -326.26274 -40.629169 183.7625 -30.440514 -275.2095 -326.26274 0 1173600 -326.26329 -326.26329 -0.8209127 -1.5278796 0.079628127 -1.0144866 -326.26329 0 1173700 -326.26329 -326.26329 -0.44802964 -1.0587486 0.36339006 -0.64873037 -326.26329 0 1173800 -326.26329 -326.26329 -0.12986456 0.028223039 -0.15391951 -0.26389722 -326.26329 0 1173882 -326.26329 -326.26329 -0.071995719 0.0058414632 -0.10975762 -0.112071 -326.26329 0 Loop time of 0.559325 on 1 procs for 382 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.26274273 -326.263291113 -326.263291113 Force two-norm initial, final = 0.428672 0.000199874 Force max component initial, final = 0.343583 0.000139921 Final line search alpha, max atom move = 1 0.000139921 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45647 | 0.45647 | 0.45647 | 0.0 | 81.61 Neigh | 0.033484 | 0.033484 | 0.033484 | 0.0 | 5.99 Comm | 0.019101 | 0.019101 | 0.019101 | 0.0 | 3.42 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.13 Other | | 0.04946 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 48 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173882 -326.32688 -326.32688 -58.918516 276.301 -35.232332 -417.82421 -326.32688 0 1173900 -326.32796 -326.32796 7.7814807 8.1850572 18.510311 -3.3509263 -326.32796 0 1174000 -326.3281 -326.3281 0.2732909 1.1083143 -0.67903015 0.39058849 -326.3281 0 1174100 -326.32811 -326.32811 -1.1627414 -0.99730025 -1.0737354 -1.4171886 -326.32811 0 1174200 -326.32811 -326.32811 0.10008508 0.79134972 -0.094159746 -0.39693475 -326.32811 0 1174300 -326.32811 -326.32811 -0.0043627691 -0.00031666945 -0.026805125 0.014033487 -326.32811 0 1174400 -326.32811 -326.32811 0.00058878217 -0.0053679534 0.00026193257 0.0068723674 -326.32811 0 1174500 -326.32811 -326.32811 0.0010998733 0.00053704814 0.0014782258 0.001284346 -326.32811 0 1174600 -326.32811 -326.32811 -1.1061429e-06 -4.4662552e-06 -3.9720233e-06 5.1198499e-06 -326.32811 0 1174700 -326.32811 -326.32811 1.6212841e-09 7.6284391e-09 2.8295205e-09 -5.5941073e-09 -326.32811 0 1174740 -326.32811 -326.32811 -7.0484684e-09 -7.9671549e-09 -1.542841e-08 2.2501594e-09 -326.32811 0 Loop time of 1.22221 on 1 procs for 858 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.326877265 -326.328105399 -326.328105399 Force two-norm initial, final = 0.646184 2.22829e-11 Force max component initial, final = 0.521595 1.92596e-11 Final line search alpha, max atom move = 1 1.92596e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0296 | 1.0296 | 1.0296 | 0.0 | 84.24 Neigh | 0.039145 | 0.039145 | 0.039145 | 0.0 | 3.20 Comm | 0.040076 | 0.040076 | 0.040076 | 0.0 | 3.28 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.02 Modify | 0.0016615 | 0.0016615 | 0.0016615 | 0.0 | 0.14 Other | | 0.1115 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 56 Dangerous builds = 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 : 1174740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174740 -326.4099 -326.4099 -123.838 288.02394 -63.001713 -596.53622 -326.4099 0 1174800 -326.41204 -326.41204 14.364149 40.788913 -0.79870872 3.1022432 -326.41204 0 1174900 -326.41213 -326.41213 2.2162346 0.088526538 1.8058125 4.7543648 -326.41213 0 1175000 -326.41214 -326.41214 -0.24031824 -0.62044818 0.69841173 -0.79891828 -326.41214 0 1175100 -326.41214 -326.41214 3.0249434 2.5908293 4.9388544 1.5451466 -326.41214 0 1175200 -326.41214 -326.41214 -0.023259317 -0.12685269 0.089392992 -0.032318252 -326.41214 0 1175300 -326.41214 -326.41214 -0.019973963 -0.024271262 -0.030986668 -0.0046639578 -326.41214 0 1175400 -326.41214 -326.41214 -0.00023892071 0.00013878781 -0.0004885975 -0.00036695244 -326.41214 0 1175492 -326.41214 -326.41214 1.8972408e-05 -9.2787067e-07 1.9945962e-05 3.7899133e-05 -326.41214 0 Loop time of 1.10901 on 1 procs for 752 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 = -326.409896063 -326.412136655 -326.412136655 Force two-norm initial, final = 0.855738 5.37545e-08 Force max component initial, final = 0.744624 4.73119e-08 Final line search alpha, max atom move = 1 4.73119e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90042 | 0.90042 | 0.90042 | 0.0 | 81.19 Neigh | 0.07135 | 0.07135 | 0.07135 | 0.0 | 6.43 Comm | 0.038255 | 0.038255 | 0.038255 | 0.0 | 3.45 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.0014079 | 0.0014079 | 0.0014079 | 0.0 | 0.13 Other | | 0.09735 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175492 -326.50781 -326.50781 -163.20062 303.16852 -89.969233 -702.80116 -326.50781 0 1175500 -326.50996 -326.50996 -18.758811 -5.3513875 19.158235 -70.083279 -326.50996 0 1175600 -326.51095 -326.51095 12.802512 -12.086021 5.553762 44.939795 -326.51095 0 1175700 -326.51098 -326.51098 0.12192664 -0.19580605 0.54903364 0.012552317 -326.51098 0 1175800 -326.51098 -326.51098 0.048196416 -0.070475377 -0.41504546 0.63011008 -326.51098 0 1175900 -326.51098 -326.51098 -5.6531419e-05 0.00025519856 2.0463086e-05 -0.0004452559 -326.51098 0 1175943 -326.51098 -326.51098 0.0029020819 0.0037757711 0.0013938752 0.0035365994 -326.51098 0 Loop time of 0.690804 on 1 procs for 451 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.507807771 -326.510977471 -326.510977471 Force two-norm initial, final = 0.992364 6.73356e-06 Force max component initial, final = 0.877123 4.71043e-06 Final line search alpha, max atom move = 1 4.71043e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54129 | 0.54129 | 0.54129 | 0.0 | 78.36 Neigh | 0.065251 | 0.065251 | 0.065251 | 0.0 | 9.45 Comm | 0.024683 | 0.024683 | 0.024683 | 0.0 | 3.57 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.13 Other | | 0.05857 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175943 -326.61581 -326.61581 -176.84504 335.40246 -98.845941 -767.09164 -326.61581 0 1176000 -326.61944 -326.61944 25.097664 -46.959636 62.539257 59.713371 -326.61944 0 1176100 -326.61968 -326.61968 -0.66490337 0.15183294 -0.30080737 -1.8457357 -326.61968 0 1176200 -326.61968 -326.61968 0.070720205 0.026617596 0.040555752 0.14498727 -326.61968 0 1176300 -326.61968 -326.61968 0.0017110937 -0.0010005397 0.011504902 -0.0053710815 -326.61968 0 1176400 -326.61968 -326.61968 -1.7305962e-06 -1.8268119e-06 -2.2671468e-06 -1.0978298e-06 -326.61968 0 1176405 -326.61968 -326.61968 -1.8756971e-05 -1.9624449e-05 -1.8776016e-05 -1.7870449e-05 -326.61968 0 Loop time of 0.707594 on 1 procs for 462 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 = -326.615811494 -326.619681744 -326.619681744 Force two-norm initial, final = 1.08577 5.1595e-08 Force max component initial, final = 0.957159 2.44759e-08 Final line search alpha, max atom move = 1 2.44759e-08 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5542 | 0.5542 | 0.5542 | 0.0 | 78.32 Neigh | 0.067263 | 0.067263 | 0.067263 | 0.0 | 9.51 Comm | 0.025304 | 0.025304 | 0.025304 | 0.0 | 3.58 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.13 Other | | 0.0598 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176405 -326.72839 -326.72839 -147.67373 398.63155 -101.73549 -739.91724 -326.72839 0 1176500 -326.73227 -326.73227 6.803705 32.177347 -4.9448707 -6.8213619 -326.73227 0 1176600 -326.73234 -326.73234 -5.0818827 -2.421611 -9.5820058 -3.2420312 -326.73234 0 1176700 -326.73234 -326.73234 -0.0079773796 0.016169403 -0.085189217 0.045087676 -326.73234 0 1176800 -326.73234 -326.73234 0.00034610552 -0.016567807 0.0018331732 0.01577295 -326.73234 0 1176838 -326.73234 -326.73234 0.00022602543 0.00026437892 0.00017041174 0.00024328563 -326.73234 0 Loop time of 0.667011 on 1 procs for 433 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.728394333 -326.73233624 -326.73233624 Force two-norm initial, final = 1.09124 8.15989e-07 Force max component initial, final = 0.923044 3.29657e-07 Final line search alpha, max atom move = 1 3.29657e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51942 | 0.51942 | 0.51942 | 0.0 | 77.87 Neigh | 0.066584 | 0.066584 | 0.066584 | 0.0 | 9.98 Comm | 0.024001 | 0.024001 | 0.024001 | 0.0 | 3.60 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.13 Other | | 0.05605 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176838 -326.83794 -326.83794 -191.90735 316.52251 -127.0133 -765.23127 -326.83794 0 1176900 -326.84183 -326.84183 5.7695374 9.989841 0.95735406 6.361417 -326.84183 0 1177000 -326.84197 -326.84197 0.29459897 0.64560363 0.72539289 -0.4871996 -326.84197 0 1177100 -326.84197 -326.84197 -0.15666709 0.047985972 -0.48719927 -0.030787966 -326.84197 0 1177200 -326.84197 -326.84197 -0.034615377 0.050524959 -0.13236592 -0.022005175 -326.84197 0 1177300 -326.84197 -326.84197 -0.0014140001 -0.00099464794 -0.0017497046 -0.0014976477 -326.84197 0 1177310 -326.84197 -326.84197 -3.9812358e-05 -0.00020996652 0.00014452351 -5.3994074e-05 -326.84197 0 Loop time of 0.714615 on 1 procs for 472 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.837935376 -326.841971943 -326.841971943 Force two-norm initial, final = 1.07977 2.18347e-06 Force max component initial, final = 0.954442 4.9536e-07 Final line search alpha, max atom move = 1 4.9536e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56839 | 0.56839 | 0.56839 | 0.0 | 79.54 Neigh | 0.05696 | 0.05696 | 0.05696 | 0.0 | 7.97 Comm | 0.025126 | 0.025126 | 0.025126 | 0.0 | 3.52 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.13 Other | | 0.06306 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177310 -326.93702 -326.93702 -207.79568 224.88641 -121.636 -726.63744 -326.93702 0 1177400 -326.94043 -326.94043 -0.43123479 9.2443227 -8.7331693 -1.8048578 -326.94043 0 1177500 -326.94047 -326.94047 -0.13042782 0.69743581 -0.11851223 -0.97020702 -326.94047 0 1177600 -326.94047 -326.94047 -0.013885702 -0.042743748 0.060318917 -0.059232274 -326.94047 0 1177700 -326.94047 -326.94047 -0.00033546856 0.0034709484 -0.0051645067 0.00068715263 -326.94047 0 1177800 -326.94047 -326.94047 -6.7811804e-05 -9.9836711e-05 -3.8641785e-05 -6.4956916e-05 -326.94047 0 1177900 -326.94047 -326.94047 7.61357e-09 2.0836095e-07 1.166243e-07 -3.0214454e-07 -326.94047 0 1177961 -326.94047 -326.94047 7.4455972e-09 -4.5707936e-09 2.3541574e-08 3.3660112e-09 -326.94047 0 Loop time of 0.967552 on 1 procs for 651 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.937020413 -326.940467655 -326.940467655 Force two-norm initial, final = 0.991647 3.75283e-11 Force max component initial, final = 0.906099 2.93522e-11 Final line search alpha, max atom move = 1 2.93522e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78737 | 0.78737 | 0.78737 | 0.0 | 81.38 Neigh | 0.061039 | 0.061039 | 0.061039 | 0.0 | 6.31 Comm | 0.033101 | 0.033101 | 0.033101 | 0.0 | 3.42 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0012493 | 0.0012493 | 0.0012493 | 0.0 | 0.13 Other | | 0.08461 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177961 -327.01435 -327.01435 -155.22129 139.69056 -77.678545 -527.67588 -327.01435 0 1178000 -327.01613 -327.01613 15.353149 15.526318 13.909964 16.623165 -327.01613 0 1178100 -327.01629 -327.01629 -2.6782704 -3.3525028 -2.6110026 -2.0713057 -327.01629 0 1178200 -327.01629 -327.01629 1.9259421 0.82718706 3.7662449 1.1843944 -327.01629 0 1178300 -327.01629 -327.01629 -0.32179777 0.14094395 -0.89605901 -0.21027826 -327.01629 0 1178400 -327.01629 -327.01629 0.1491984 0.21241238 -0.26503636 0.50021918 -327.01629 0 1178500 -327.01629 -327.01629 0.019651621 0.026741793 0.014427954 0.017785116 -327.01629 0 1178600 -327.01629 -327.01629 0.0058857916 0.0022008503 0.0067033312 0.0087531932 -327.01629 0 1178700 -327.01629 -327.01629 1.4078973e-05 4.6221946e-05 0.00015767377 -0.0001616588 -327.01629 0 1178733 -327.01629 -327.01629 -6.9960455e-07 1.5813268e-06 -2.9934557e-06 -6.8668479e-07 -327.01629 0 Loop time of 1.12089 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.014347439 -327.016292463 -327.016292463 Force two-norm initial, final = 0.713072 5.18977e-08 Force max component initial, final = 0.657845 1.37925e-08 Final line search alpha, max atom move = 1 1.37925e-08 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92763 | 0.92763 | 0.92763 | 0.0 | 82.76 Neigh | 0.053999 | 0.053999 | 0.053999 | 0.0 | 4.82 Comm | 0.037522 | 0.037522 | 0.037522 | 0.0 | 3.35 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.03 Modify | 0.0014758 | 0.0014758 | 0.0014758 | 0.0 | 0.13 Other | | 0.09997 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178733 -327.05916 -327.05916 -53.188482 175.21375 -45.298634 -289.48056 -327.05916 0 1178800 -327.05977 -327.05977 -23.966028 -21.701025 -7.3707649 -42.826293 -327.05977 0 1178900 -327.05979 -327.05979 0.18505234 0.98904366 0.28746746 -0.72135411 -327.05979 0 1179000 -327.05979 -327.05979 0.16829136 -0.73823311 1.185538 0.057569208 -327.05979 0 1179100 -327.05979 -327.05979 0.050953898 -0.01271321 -0.013834314 0.17940922 -327.05979 0 1179167 -327.05979 -327.05979 0.0013408582 0.0011288734 0.0019017611 0.00099194027 -327.05979 0 Loop time of 0.653749 on 1 procs for 434 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.059156119 -327.059792344 -327.059792344 Force two-norm initial, final = 0.438975 3.55957e-06 Force max component initial, final = 0.360829 2.37049e-06 Final line search alpha, max atom move = 1 2.37049e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52389 | 0.52389 | 0.52389 | 0.0 | 80.14 Neigh | 0.049548 | 0.049548 | 0.049548 | 0.0 | 7.58 Comm | 0.022755 | 0.022755 | 0.022755 | 0.0 | 3.48 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.13 Other | | 0.05658 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179167 -327.06555 -327.06555 -27.074963 21.687255 -23.693661 -79.218484 -327.06555 0 1179200 -327.06559 -327.06559 -1.1133151 -1.6242354 -0.32897376 -1.3867362 -327.06559 0 1179300 -327.06559 -327.06559 -0.062553406 -0.033097176 -0.35087672 0.19631368 -327.06559 0 1179400 -327.06559 -327.06559 -0.17797724 0.32588214 0.053050407 -0.91286426 -327.06559 0 1179500 -327.06559 -327.06559 0.072825971 0.0094108874 0.1131519 0.095915123 -327.06559 0 1179600 -327.06559 -327.06559 0.0037383406 0.0034232518 0.0038771164 0.0039146537 -327.06559 0 1179663 -327.06559 -327.06559 -6.454673e-06 3.2373628e-05 2.4360133e-05 -7.609778e-05 -327.06559 0 Loop time of 0.700718 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 = -327.06555486 -327.065594904 -327.065594904 Force two-norm initial, final = 0.109862 2.27102e-07 Force max component initial, final = 0.0987376 9.48488e-08 Final line search alpha, max atom move = 1 9.48488e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59805 | 0.59805 | 0.59805 | 0.0 | 85.35 Neigh | 0.015212 | 0.015212 | 0.015212 | 0.0 | 2.17 Comm | 0.022454 | 0.022454 | 0.022454 | 0.0 | 3.20 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.14 Other | | 0.06391 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 22 Dangerous builds = 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 : 1179663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179663 -327.03194 -327.03194 2.6826426 -170.64245 0.5115716 178.17881 -327.03194 0 1179700 -327.03227 -327.03227 -0.86254175 1.048614 -2.7098833 -0.92635596 -327.03227 0 1179800 -327.03229 -327.03229 -0.69006889 -0.43272711 -0.27086288 -1.3666167 -327.03229 0 1179900 -327.03229 -327.03229 -1.2972617 -0.39958214 -2.7460231 -0.74617996 -327.03229 0 1180000 -327.03229 -327.03229 -0.63736664 -0.4096291 -0.9951694 -0.50730144 -327.03229 0 1180100 -327.03229 -327.03229 -0.70129204 -0.73678415 -0.67854004 -0.68855194 -327.03229 0 1180200 -327.03229 -327.03229 -0.00018127345 -0.0061878811 -0.026242747 0.031886808 -327.03229 0 1180300 -327.03229 -327.03229 0.0011583859 0.0024703754 -0.001763902 0.0027686843 -327.03229 0 1180400 -327.03229 -327.03229 6.2877553e-05 5.7866306e-05 7.004139e-05 6.0724962e-05 -327.03229 0 1180455 -327.03229 -327.03229 -2.2094685e-09 2.7859961e-09 -8.0429938e-10 -8.6101021e-09 -327.03229 0 Loop time of 1.11256 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.031937306 -327.032290899 -327.032290899 Force two-norm initial, final = 0.318887 6.53106e-11 Force max component initial, final = 0.222075 1.50667e-11 Final line search alpha, max atom move = 1 1.50667e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95469 | 0.95469 | 0.95469 | 0.0 | 85.81 Neigh | 0.019346 | 0.019346 | 0.019346 | 0.0 | 1.74 Comm | 0.035222 | 0.035222 | 0.035222 | 0.0 | 3.17 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.0015223 | 0.0015223 | 0.0015223 | 0.0 | 0.14 Other | | 0.1016 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 1180455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180455 -326.96317 -326.96317 110.636 -192.16343 42.393776 481.67765 -326.96317 0 1180500 -326.96472 -326.96472 -15.206814 -4.8427373 -30.796775 -9.9809292 -326.96472 0 1180600 -326.96477 -326.96477 1.2086826 0.62800889 0.58005961 2.4179792 -326.96477 0 1180700 -326.96477 -326.96477 1.0093956 1.8728598 0.60812536 0.54720172 -326.96477 0 1180800 -326.96477 -326.96477 0.53552503 0.23039202 0.48049404 0.89568902 -326.96477 0 1180900 -326.96477 -326.96477 -0.15775591 -0.15072011 -0.30409942 -0.018448205 -326.96477 0 1181000 -326.96477 -326.96477 -0.052269992 0.18874672 -0.13868396 -0.20687273 -326.96477 0 1181100 -326.96477 -326.96477 0.0043135992 0.0094336991 0.0042249177 -0.00071781917 -326.96477 0 1181200 -326.96477 -326.96477 -1.8852326e-05 -3.3551129e-05 1.9785061e-06 -2.4984355e-05 -326.96477 0 1181289 -326.96477 -326.96477 6.6151037e-08 8.3924604e-09 5.9432312e-08 1.3062834e-07 -326.96477 0 Loop time of 1.19021 on 1 procs for 834 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.963165345 -326.964770678 -326.964770678 Force two-norm initial, final = 0.672558 1.83172e-10 Force max component initial, final = 0.600349 1.62794e-10 Final line search alpha, max atom move = 1 1.62794e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0055 | 1.0055 | 1.0055 | 0.0 | 84.48 Neigh | 0.036188 | 0.036188 | 0.036188 | 0.0 | 3.04 Comm | 0.038748 | 0.038748 | 0.038748 | 0.0 | 3.26 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0016122 | 0.0016122 | 0.0016122 | 0.0 | 0.14 Other | | 0.1079 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 52 Dangerous builds = 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 : 1181289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181289 -326.86749 -326.86749 190.97733 -222.83439 100.31951 695.44686 -326.86749 0 1181300 -326.86997 -326.86997 23.287386 24.022688 23.043452 22.796017 -326.86997 0 1181400 -326.87065 -326.87065 -2.665793 1.9683856 -21.743103 11.777338 -326.87065 0 1181500 -326.87065 -326.87065 0.54751255 -0.17075121 1.8005764 0.012712422 -326.87065 0 1181600 -326.87065 -326.87065 0.056306535 -0.051856416 0.89717071 -0.67639469 -326.87065 0 1181700 -326.87065 -326.87065 0.074814077 -0.21535991 0.053633349 0.38616879 -326.87065 0 1181800 -326.87065 -326.87065 0.014239972 0.064243513 0.014923814 -0.036447411 -326.87065 0 1181900 -326.87065 -326.87065 0.066065892 0.093203201 -0.12923316 0.23422764 -326.87065 0 1182000 -326.87065 -326.87065 0.0026884615 -0.0011761034 0.0012707892 0.0079706987 -326.87065 0 1182100 -326.87065 -326.87065 -8.8194994e-05 -0.00010661301 -0.00011025647 -4.7715503e-05 -326.87065 0 1182200 -326.87065 -326.87065 -2.945312e-08 4.4844476e-07 -3.8980991e-07 -1.4699421e-07 -326.87065 0 1182289 -326.87065 -326.87065 -1.0758573e-07 -1.3389721e-07 6.1203422e-09 -1.9498034e-07 -326.87065 0 Loop time of 1.42828 on 1 procs for 1000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.867488249 -326.870654894 -326.870654894 Force two-norm initial, final = 0.952878 3.01047e-10 Force max component initial, final = 0.866888 2.43022e-10 Final line search alpha, max atom move = 1 2.43022e-10 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2027 | 1.2027 | 1.2027 | 0.0 | 84.21 Neigh | 0.047406 | 0.047406 | 0.047406 | 0.0 | 3.32 Comm | 0.046903 | 0.046903 | 0.046903 | 0.0 | 3.28 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.02 Modify | 0.0018954 | 0.0018954 | 0.0018954 | 0.0 | 0.13 Other | | 0.1291 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182289 -326.7554 -326.7554 204.92989 -322.00637 113.84239 822.95363 -326.7554 0 1182300 -326.75879 -326.75879 -28.980814 3.4085989 -40.728085 -49.622955 -326.75879 0 1182400 -326.75968 -326.75968 7.2725467 48.413539 -13.936033 -12.659866 -326.75968 0 1182500 -326.7597 -326.7597 -1.6434059 -1.7064843 -1.9260889 -1.2976443 -326.7597 0 1182600 -326.7597 -326.7597 0.26268883 1.1408998 0.047791341 -0.40062468 -326.7597 0 1182700 -326.7597 -326.7597 -0.076810021 -0.12220539 -0.70578525 0.59756058 -326.7597 0 1182800 -326.7597 -326.7597 -0.015125458 -0.085370619 -0.058232299 0.098226544 -326.7597 0 1182852 -326.7597 -326.7597 -0.0054457439 -0.015420798 -0.032458923 0.03154249 -326.7597 0 Loop time of 0.833689 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 = -326.755397913 -326.759701772 -326.759701772 Force two-norm initial, final = 1.14949 8.71016e-05 Force max component initial, final = 1.02604 4.04733e-05 Final line search alpha, max atom move = 1 4.04733e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68052 | 0.68052 | 0.68052 | 0.0 | 81.63 Neigh | 0.050399 | 0.050399 | 0.050399 | 0.0 | 6.05 Comm | 0.028264 | 0.028264 | 0.028264 | 0.0 | 3.39 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.03 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.13 Other | | 0.07321 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182852 -326.63701 -326.63701 236.14114 -339.05419 120.92932 926.54828 -326.63701 0 1182900 -326.64178 -326.64178 8.900736 8.1639785 22.86689 -4.3286602 -326.64178 0 1183000 -326.64206 -326.64206 1.9521313 3.8028293 3.6301546 -1.5765899 -326.64206 0 1183100 -326.64207 -326.64207 -2.6502318 -1.9786456 -2.8753149 -3.0967349 -326.64207 0 1183200 -326.64207 -326.64207 0.010946326 0.028416254 0.0031989661 0.0012237571 -326.64207 0 1183300 -326.64207 -326.64207 -0.00014541944 -0.00010347172 -0.00016883262 -0.00016395397 -326.64207 0 1183400 -326.64207 -326.64207 -5.6110009e-06 -9.4736495e-06 -7.947882e-06 5.8852881e-07 -326.64207 0 1183500 -326.64207 -326.64207 -7.690304e-08 -7.2613336e-08 -4.155634e-08 -1.1653944e-07 -326.64207 0 1183600 -326.64207 -326.64207 -5.4357873e-10 -8.3061637e-10 -8.1224299e-10 1.2123161e-11 -326.64207 0 1183624 -326.64207 -326.64207 1.4868146e-09 8.1267493e-10 4.1074272e-10 3.2370263e-09 -326.64207 0 Loop time of 1.13514 on 1 procs for 772 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 = -326.637006357 -326.642068096 -326.642068096 Force two-norm initial, final = 1.2795 4.71333e-12 Force max component initial, final = 1.15546 4.03625e-12 Final line search alpha, max atom move = 1 4.03625e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93 | 0.93 | 0.93 | 0.0 | 81.93 Neigh | 0.064288 | 0.064288 | 0.064288 | 0.0 | 5.66 Comm | 0.038585 | 0.038585 | 0.038585 | 0.0 | 3.40 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.02 Modify | 0.0014925 | 0.0014925 | 0.0014925 | 0.0 | 0.13 Other | | 0.1005 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183624 -326.52171 -326.52171 234.38969 -335.77334 119.76557 919.17684 -326.52171 0 1183700 -326.52652 -326.52652 -12.398071 -5.0030721 -16.240598 -15.950543 -326.52652 0 1183800 -326.5266 -326.5266 2.1223 -0.20192709 3.8170063 2.7518207 -326.5266 0 1183900 -326.5266 -326.5266 -1.2150647 -5.3273649 2.407733 -0.7255622 -326.5266 0 1184000 -326.5266 -326.5266 -0.30893057 -0.34822189 -0.69973699 0.12116715 -326.5266 0 1184100 -326.5266 -326.5266 -0.33358009 -0.5151282 -0.081974494 -0.40363759 -326.5266 0 1184200 -326.5266 -326.5266 -0.1506795 -0.050188758 -0.54966634 0.14781659 -326.5266 0 1184300 -326.5266 -326.5266 -0.05315039 -0.046664888 -0.0842144 -0.028571882 -326.5266 0 1184400 -326.5266 -326.5266 -0.00074244065 0.0042544053 0.0022951178 -0.008776845 -326.5266 0 1184500 -326.5266 -326.5266 -4.586483e-07 5.7516113e-06 -5.8584865e-06 -1.2690698e-06 -326.5266 0 1184521 -326.5266 -326.5266 6.4886718e-06 5.514124e-06 4.8875493e-06 9.0643422e-06 -326.5266 0 Loop time of 1.30242 on 1 procs for 897 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.521710704 -326.526602508 -326.526602508 Force two-norm initial, final = 1.26882 1.51276e-08 Force max component initial, final = 1.14657 1.13055e-08 Final line search alpha, max atom move = 1 1.13055e-08 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0752 | 1.0752 | 1.0752 | 0.0 | 82.55 Neigh | 0.065543 | 0.065543 | 0.065543 | 0.0 | 5.03 Comm | 0.043818 | 0.043818 | 0.043818 | 0.0 | 3.36 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0016994 | 0.0016994 | 0.0016994 | 0.0 | 0.13 Other | | 0.116 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184521 -326.41546 -326.41546 187.38719 -334.10423 86.15156 810.11424 -326.41546 0 1184600 -326.41936 -326.41936 45.324418 24.93903 51.917936 59.116288 -326.41936 0 1184700 -326.41939 -326.41939 0.061883653 0.27307265 0.21182481 -0.2992465 -326.41939 0 1184800 -326.41939 -326.41939 -0.071782032 -0.075844097 -0.11325439 -0.026247612 -326.41939 0 1184900 -326.41939 -326.41939 -0.010137404 -0.011755704 -0.014938359 -0.0037181475 -326.41939 0 1185000 -326.41939 -326.41939 -0.0016235395 -0.0015583065 -0.0026849005 -0.0006274114 -326.41939 0 1185100 -326.41939 -326.41939 -1.5208428e-05 -6.2693602e-06 4.6448377e-06 -4.4000762e-05 -326.41939 0 1185200 -326.41939 -326.41939 -7.5947967e-08 -2.708843e-07 -7.0567277e-09 5.0097129e-08 -326.41939 0 1185300 -326.41939 -326.41939 8.1444577e-08 1.0318587e-07 -2.115476e-08 1.6230262e-07 -326.41939 0 1185318 -326.41939 -326.41939 1.7996276e-08 3.1543159e-08 1.580522e-08 6.6404495e-09 -326.41939 0 Loop time of 1.1379 on 1 procs for 797 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 = -326.41546173 -326.419386005 -326.419386005 Force two-norm initial, final = 1.13481 4.72098e-11 Force max component initial, final = 1.01081 3.93742e-11 Final line search alpha, max atom move = 1 3.93742e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95578 | 0.95578 | 0.95578 | 0.0 | 84.00 Neigh | 0.04054 | 0.04054 | 0.04054 | 0.0 | 3.56 Comm | 0.037228 | 0.037228 | 0.037228 | 0.0 | 3.27 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0015073 | 0.0015073 | 0.0015073 | 0.0 | 0.13 Other | | 0.1026 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 58 Dangerous builds = 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 : 1185318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185318 -326.32249 -326.32249 148.35494 -321.69117 62.584172 704.17181 -326.32249 0 1185400 -326.32539 -326.32539 14.84256 48.312032 -2.5438621 -1.2404908 -326.32539 0 1185500 -326.32542 -326.32542 4.460489 5.8191356 6.3263192 1.2360123 -326.32542 0 1185600 -326.32542 -326.32542 0.47413149 -0.65624562 0.91786615 1.1607739 -326.32542 0 1185700 -326.32542 -326.32542 -0.018963231 0.106231 0.051875915 -0.21499661 -326.32542 0 1185800 -326.32542 -326.32542 0.00028139737 0.0011678877 -0.0017289173 0.0014052217 -326.32542 0 1185900 -326.32542 -326.32542 0.00015192955 0.00035044544 6.9841197e-05 3.5502006e-05 -326.32542 0 1185946 -326.32542 -326.32542 0.00038801532 0.00071776841 0.00021170954 0.00023456803 -326.32542 0 Loop time of 0.924999 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.322486244 -326.325420346 -326.325420346 Force two-norm initial, final = 0.999822 9.79871e-07 Force max component initial, final = 0.878817 8.96115e-07 Final line search alpha, max atom move = 1 8.96115e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75337 | 0.75337 | 0.75337 | 0.0 | 81.45 Neigh | 0.057407 | 0.057407 | 0.057407 | 0.0 | 6.21 Comm | 0.031708 | 0.031708 | 0.031708 | 0.0 | 3.43 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 0.13 Other | | 0.08117 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185946 -326.24745 -326.24745 117.04522 -269.28826 47.187027 573.2369 -326.24745 0 1186000 -326.24929 -326.24929 -21.519727 -42.030225 -44.683496 22.154539 -326.24929 0 1186100 -326.24937 -326.24937 0.47486772 1.3984185 4.3020669 -4.2758822 -326.24937 0 1186200 -326.24937 -326.24937 -0.28645296 0.2776121 -0.27458511 -0.86238587 -326.24937 0 1186300 -326.24937 -326.24937 -0.0019184854 -0.025335209 -0.02197019 0.041549942 -326.24937 0 1186400 -326.24937 -326.24937 -0.0015316176 -0.042838283 -0.016296743 0.054540173 -326.24937 0 1186500 -326.24937 -326.24937 0.00027722605 0.00031738539 6.8819526e-05 0.00044547323 -326.24937 0 1186561 -326.24937 -326.24937 -1.5807939e-06 -6.9795662e-06 -8.7948932e-07 3.1166739e-06 -326.24937 0 Loop time of 0.919889 on 1 procs for 615 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.247447122 -326.249371385 -326.249371385 Force two-norm initial, final = 0.817049 2.64341e-08 Force max component initial, final = 0.715543 8.71482e-09 Final line search alpha, max atom move = 1 8.71482e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73837 | 0.73837 | 0.73837 | 0.0 | 80.27 Neigh | 0.068676 | 0.068676 | 0.068676 | 0.0 | 7.47 Comm | 0.031939 | 0.031939 | 0.031939 | 0.0 | 3.47 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 0.13 Other | | 0.07955 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186561 -326.19208 -326.19208 99.316216 -175.56162 44.631159 428.87911 -326.19208 0 1186600 -326.19312 -326.19312 5.1144783 5.5238377 7.8481941 1.9714033 -326.19312 0 1186700 -326.19315 -326.19315 0.46401543 1.525257 -0.15044428 0.017233544 -326.19315 0 1186800 -326.19315 -326.19315 0.12377798 0.14037186 0.072200654 0.15876144 -326.19315 0 1186830 -326.19315 -326.19315 0.0081118933 0.059866902 -0.069299775 0.033768553 -326.19315 0 Loop time of 0.400158 on 1 procs for 269 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.192081216 -326.193154881 -326.193154881 Force two-norm initial, final = 0.599584 0.000122863 Force max component initial, final = 0.535431 8.6524e-05 Final line search alpha, max atom move = 1 8.6524e-05 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32563 | 0.32563 | 0.32563 | 0.0 | 81.38 Neigh | 0.024941 | 0.024941 | 0.024941 | 0.0 | 6.23 Comm | 0.013803 | 0.013803 | 0.013803 | 0.0 | 3.45 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.13 Other | | 0.03516 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 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 : 1186830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186830 -326.1576 -326.1576 62.446534 -105.79668 27.997349 265.13894 -326.1576 0 1186900 -326.158 -326.158 0.098461778 -6.5331172 -1.6930369 8.5215394 -326.158 0 1187000 -326.15801 -326.15801 0.56113549 -0.32473811 2.3919769 -0.38383231 -326.15801 0 1187100 -326.15801 -326.15801 0.35832727 0.38843451 0.41987838 0.26666892 -326.15801 0 1187200 -326.15801 -326.15801 -0.54227689 -0.77236822 -0.3274553 -0.52700714 -326.15801 0 1187300 -326.15801 -326.15801 0.0076789764 0.018175232 -0.0090584941 0.013920191 -326.15801 0 1187355 -326.15801 -326.15801 -0.000960391 0.00020682099 -0.0017898647 -0.0012981293 -326.15801 0 Loop time of 0.756582 on 1 procs for 525 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 = -326.157596281 -326.158010975 -326.158010975 Force two-norm initial, final = 0.36949 2.8849e-06 Force max component initial, final = 0.331053 2.23495e-06 Final line search alpha, max atom move = 1 2.23495e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62871 | 0.62871 | 0.62871 | 0.0 | 83.10 Neigh | 0.033494 | 0.033494 | 0.033494 | 0.0 | 4.43 Comm | 0.025247 | 0.025247 | 0.025247 | 0.0 | 3.34 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.13 Other | | 0.06795 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 48 Dangerous builds = 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 : 1187355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187355 -326.14507 -326.14507 -10.435388 -56.883104 -16.820662 42.397604 -326.14507 0 1187400 -326.14513 -326.14513 2.4173881 2.6448174 2.607912 1.999435 -326.14513 0 1187500 -326.14513 -326.14513 0.14926229 0.062356573 2.1088979 -1.7234676 -326.14513 0 1187600 -326.14513 -326.14513 0.69041292 -0.73279798 1.3435414 1.4604954 -326.14513 0 1187700 -326.14513 -326.14513 0.0050467145 -0.056355796 0.13325826 -0.06176232 -326.14513 0 1187754 -326.14513 -326.14513 0.012188508 0.012935359 0.010901224 0.01272894 -326.14513 0 Loop time of 0.567665 on 1 procs for 399 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.14506936 -326.145131754 -326.145131754 Force two-norm initial, final = 0.097259 3.00299e-05 Force max component initial, final = 0.0710301 1.61527e-05 Final line search alpha, max atom move = 1 1.61527e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48261 | 0.48261 | 0.48261 | 0.0 | 85.02 Neigh | 0.012606 | 0.012606 | 0.012606 | 0.0 | 2.22 Comm | 0.018696 | 0.018696 | 0.018696 | 0.0 | 3.29 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.14 Other | | 0.05285 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 1187754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187754 -326.15519 -326.15519 -50.545575 15.280902 -35.615686 -131.30194 -326.15519 0 1187800 -326.15526 -326.15526 -4.4226438 1.2199819 -7.3372416 -7.1506717 -326.15526 0 1187900 -326.15527 -326.15527 -0.25486166 -0.39247716 -0.11562136 -0.25648645 -326.15527 0 1188000 -326.15527 -326.15527 -0.070830458 -0.11430355 -0.21118536 0.11299754 -326.15527 0 1188100 -326.15527 -326.15527 0.050682144 0.089540825 0.041587079 0.020918528 -326.15527 0 1188200 -326.15527 -326.15527 6.988088e-06 -4.893779e-05 3.8194829e-05 3.1707225e-05 -326.15527 0 1188300 -326.15527 -326.15527 4.9703402e-07 4.1330174e-07 5.0604148e-07 5.7175884e-07 -326.15527 0 1188376 -326.15527 -326.15527 1.3386455e-08 -9.9764066e-10 1.8708592e-08 2.2448413e-08 -326.15527 0 Loop time of 0.884467 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 = -326.155189855 -326.155267199 -326.155267199 Force two-norm initial, final = 0.17458 3.8482e-11 Force max component initial, final = 0.163956 2.8031e-11 Final line search alpha, max atom move = 1 2.8031e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74427 | 0.74427 | 0.74427 | 0.0 | 84.15 Neigh | 0.029109 | 0.029109 | 0.029109 | 0.0 | 3.29 Comm | 0.029091 | 0.029091 | 0.029091 | 0.0 | 3.29 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.14 Other | | 0.0806 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 42 Dangerous builds = 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 : 1188376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188376 -326.18804 -326.18804 -22.592683 148.61774 -17.391238 -199.00455 -326.18804 0 1188400 -326.18832 -326.18832 4.8702138 9.9720576 3.7545647 0.88401905 -326.18832 0 1188500 -326.18834 -326.18834 0.31076848 0.15002562 1.2889427 -0.50666292 -326.18834 0 1188600 -326.18835 -326.18835 0.5940946 -0.44655947 0.61569649 1.6131468 -326.18835 0 1188700 -326.18835 -326.18835 -0.41306052 0.42035215 -0.67464981 -0.98488389 -326.18835 0 1188800 -326.18835 -326.18835 0.0011372707 0.0031715243 0.00036899887 -0.00012871116 -326.18835 0 1188900 -326.18835 -326.18835 0.0018365066 0.00077702192 0.0028409346 0.0018915634 -326.18835 0 1188911 -326.18835 -326.18835 -1.4332382e-05 0.00027793499 -0.00021662112 -0.00010431103 -326.18835 0 Loop time of 0.755351 on 1 procs for 535 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.188039118 -326.188345329 -326.188345329 Force two-norm initial, final = 0.321569 4.61805e-07 Force max component initial, final = 0.248482 3.46996e-07 Final line search alpha, max atom move = 1 3.46996e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63944 | 0.63944 | 0.63944 | 0.0 | 84.65 Neigh | 0.02082 | 0.02082 | 0.02082 | 0.0 | 2.76 Comm | 0.02463 | 0.02463 | 0.02463 | 0.0 | 3.26 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.14 Other | | 0.06927 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 1188911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188911 -326.24249 -326.24249 -59.772518 212.99158 -33.827059 -358.48208 -326.24249 0 1189000 -326.24341 -326.24341 1.7906019 2.7522047 2.252061 0.36753983 -326.24341 0 1189100 -326.24341 -326.24341 1.3196964 1.6924837 0.7201928 1.5464125 -326.24341 0 1189200 -326.24341 -326.24341 -1.252657 -1.4294068 -1.6139199 -0.71464425 -326.24341 0 1189300 -326.24341 -326.24341 -0.022667966 -0.072042254 -0.057143756 0.061182111 -326.24341 0 1189384 -326.24341 -326.24341 0.0048704563 0.010864498 0.0078408971 -0.0040940259 -326.24341 0 Loop time of 0.682082 on 1 procs for 473 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.242492829 -326.243414743 -326.243414743 Force two-norm initial, final = 0.539954 2.80396e-05 Force max component initial, final = 0.447591 1.35624e-05 Final line search alpha, max atom move = 1 1.35624e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56519 | 0.56519 | 0.56519 | 0.0 | 82.86 Neigh | 0.031877 | 0.031877 | 0.031877 | 0.0 | 4.67 Comm | 0.022896 | 0.022896 | 0.022896 | 0.0 | 3.36 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.13 Other | | 0.06113 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 46 Dangerous builds = 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 : 1189384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189384 -326.31741 -326.31741 -110.995 259.32341 -45.593891 -546.71451 -326.31741 0 1189400 -326.31898 -326.31898 22.0225 -26.622933 65.374305 27.316127 -326.31898 0 1189500 -326.31925 -326.31925 -3.8059539 -5.4524445 -12.458495 6.4930783 -326.31925 0 1189600 -326.31925 -326.31925 -0.15986596 0.32416035 -0.65277858 -0.15097965 -326.31925 0 1189700 -326.31925 -326.31925 0.26405924 0.76077888 -0.78061813 0.81201697 -326.31925 0 1189800 -326.31925 -326.31925 -0.28303221 -0.24274773 -0.47566393 -0.13068496 -326.31925 0 1189900 -326.31925 -326.31925 0.0065740766 -0.033030639 0.056178044 -0.0034251748 -326.31925 0 1190000 -326.31925 -326.31925 0.0010064656 -0.0011741539 0.0071688061 -0.0029752555 -326.31925 0 1190100 -326.31925 -326.31925 2.4096336e-05 1.0848305e-07 0.00010248636 -3.0305837e-05 -326.31925 0 1190200 -326.31925 -326.31925 -2.1765231e-07 -2.1432739e-06 -1.2235606e-06 2.7138775e-06 -326.31925 0 1190242 -326.31925 -326.31925 -4.2464622e-08 -4.2271179e-08 -8.6799917e-08 1.6772302e-09 -326.31925 0 Loop time of 1.22997 on 1 procs for 858 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 = -326.317410955 -326.319254044 -326.319254044 Force two-norm initial, final = 0.780348 1.31042e-10 Force max component initial, final = 0.682552 1.08356e-10 Final line search alpha, max atom move = 1 1.08356e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0263 | 1.0263 | 1.0263 | 0.0 | 83.44 Neigh | 0.050212 | 0.050212 | 0.050212 | 0.0 | 4.08 Comm | 0.040727 | 0.040727 | 0.040727 | 0.0 | 3.31 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.02 Modify | 0.0016246 | 0.0016246 | 0.0016246 | 0.0 | 0.13 Other | | 0.1109 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190242 -326.41015 -326.41015 -139.40664 306.73265 -59.579398 -665.37317 -326.41015 0 1190300 -326.4128 -326.4128 30.572131 32.670404 -5.2128457 64.258836 -326.4128 0 1190400 -326.41294 -326.41294 -17.414888 -5.776431 -42.155627 -4.3126076 -326.41294 0 1190500 -326.41294 -326.41294 1.4131788 2.7691282 2.5827993 -1.1123912 -326.41294 0 1190600 -326.41294 -326.41294 0.056017411 0.18746482 0.098404454 -0.11781704 -326.41294 0 1190700 -326.41294 -326.41294 0.0089249143 -0.0046347638 0.037610315 -0.0062008084 -326.41294 0 1190782 -326.41294 -326.41294 -0.00017702097 0.0032317779 -0.00071240884 -0.003050432 -326.41294 0 Loop time of 0.826813 on 1 procs for 540 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.410146536 -326.412942034 -326.412942034 Force two-norm initial, final = 0.945904 5.79946e-06 Force max component initial, final = 0.830566 4.03265e-06 Final line search alpha, max atom move = 1 4.03265e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64225 | 0.64225 | 0.64225 | 0.0 | 77.68 Neigh | 0.083513 | 0.083513 | 0.083513 | 0.0 | 10.10 Comm | 0.030152 | 0.030152 | 0.030152 | 0.0 | 3.65 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.12 Other | | 0.06975 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190782 -326.51612 -326.51612 -175.68217 314.89233 -81.792202 -760.14663 -326.51612 0 1190800 -326.51926 -326.51926 -4.889824 16.872949 -97.917733 66.375313 -326.51926 0 1190900 -326.51982 -326.51982 -3.362863 -0.94261291 5.5899894 -14.735965 -326.51982 0 1191000 -326.51985 -326.51985 -1.8455835 -1.9708865 -1.576713 -1.9891509 -326.51985 0 1191100 -326.51985 -326.51985 0.18360923 0.2543163 0.0065712178 0.28994019 -326.51985 0 1191200 -326.51985 -326.51985 -0.0094125293 0.016230861 -0.0033887976 -0.041079652 -326.51985 0 1191219 -326.51985 -326.51985 0.00024935029 -0.0028444138 0.0033010953 0.0002913694 -326.51985 0 Loop time of 0.686501 on 1 procs for 437 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.516121307 -326.51984607 -326.51984607 Force two-norm initial, final = 1.06529 7.18207e-06 Force max component initial, final = 0.948691 4.11934e-06 Final line search alpha, max atom move = 1 4.11934e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5214 | 0.5214 | 0.5214 | 0.0 | 75.95 Neigh | 0.081727 | 0.081727 | 0.081727 | 0.0 | 11.90 Comm | 0.025585 | 0.025585 | 0.025585 | 0.0 | 3.73 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.12 Other | | 0.05681 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191219 -326.6307 -326.6307 -152.92664 387.64473 -85.064103 -761.36056 -326.6307 0 1191300 -326.63471 -326.63471 -12.06842 -17.126666 -13.097912 -5.980682 -326.63471 0 1191400 -326.63478 -326.63478 -1.9757792 4.2487344 -6.0489419 -4.1271301 -326.63478 0 1191500 -326.63478 -326.63478 0.026760987 -0.30603795 0.87394064 -0.48761973 -326.63478 0 1191600 -326.63478 -326.63478 -0.02678954 -0.3390306 0.24936287 0.0092991087 -326.63478 0 1191700 -326.63478 -326.63478 -8.5239646e-05 0.0038173817 -0.006097987 0.0020248864 -326.63478 0 1191800 -326.63478 -326.63478 1.5887851e-08 6.2878953e-05 -6.1772997e-05 -1.0582924e-06 -326.63478 0 1191822 -326.63478 -326.63478 3.6290223e-06 7.6605166e-06 6.9559383e-08 3.156991e-06 -326.63478 0 Loop time of 0.916791 on 1 procs for 603 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 = -326.630701415 -326.634784966 -326.634784966 Force two-norm initial, final = 1.10733 2.11947e-08 Force max component initial, final = 0.94999 9.55402e-09 Final line search alpha, max atom move = 1 9.55402e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71898 | 0.71898 | 0.71898 | 0.0 | 78.42 Neigh | 0.084625 | 0.084625 | 0.084625 | 0.0 | 9.23 Comm | 0.033177 | 0.033177 | 0.033177 | 0.0 | 3.62 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.13 Other | | 0.07865 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 122 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191822 -326.74712 -326.74712 -153.66525 387.89774 -83.801811 -765.09167 -326.74712 0 1191900 -326.75146 -326.75146 29.203607 49.614779 10.818838 27.177204 -326.75146 0 1192000 -326.75151 -326.75151 -4.7976543 0.26463035 -13.976839 -0.68075442 -326.75151 0 1192100 -326.75151 -326.75151 -0.23045488 -1.4735788 1.557501 -0.77528681 -326.75151 0 1192200 -326.75151 -326.75151 -0.95613097 -1.4273397 -0.43330652 -1.0077467 -326.75151 0 1192300 -326.75151 -326.75151 -0.000202105 -0.0008623392 0.0024468942 -0.00219087 -326.75151 0 1192313 -326.75151 -326.75151 -0.0014746716 0.036566182 -0.008038567 -0.03295163 -326.75151 0 Loop time of 0.735791 on 1 procs for 491 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.747124273 -326.751508351 -326.751508351 Force two-norm initial, final = 1.11193 6.23687e-05 Force max component initial, final = 0.954453 4.55943e-05 Final line search alpha, max atom move = 1 4.55943e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58507 | 0.58507 | 0.58507 | 0.0 | 79.52 Neigh | 0.059448 | 0.059448 | 0.059448 | 0.0 | 8.08 Comm | 0.026211 | 0.026211 | 0.026211 | 0.0 | 3.56 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.13 Other | | 0.06397 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192313 -326.85877 -326.85877 -194.93682 293.45951 -104.74403 -773.52593 -326.85877 0 1192400 -326.86281 -326.86281 23.521248 10.433429 44.583423 15.546892 -326.86281 0 1192500 -326.86288 -326.86288 -1.8098108 -3.9558104 -1.0265302 -0.44709196 -326.86288 0 1192600 -326.86288 -326.86288 0.2227009 -1.9826987 -1.9621838 4.6129853 -326.86288 0 1192700 -326.86288 -326.86288 -0.33074218 -0.04349672 -0.16412774 -0.78460207 -326.86288 0 1192800 -326.86288 -326.86288 -0.0049072838 -0.011848374 -0.020816261 0.017942784 -326.86288 0 1192851 -326.86288 -326.86288 0.0033876797 0.0099994074 0.0032200384 -0.0030564067 -326.86288 0 Loop time of 0.807344 on 1 procs for 538 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.858770995 -326.862884321 -326.862884321 Force two-norm initial, final = 1.07565 1.71591e-05 Force max component initial, final = 0.964752 1.24654e-05 Final line search alpha, max atom move = 1 1.24654e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6412 | 0.6412 | 0.6412 | 0.0 | 79.42 Neigh | 0.06575 | 0.06575 | 0.06575 | 0.0 | 8.14 Comm | 0.028889 | 0.028889 | 0.028889 | 0.0 | 3.58 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.13 Other | | 0.07033 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192851 -326.95579 -326.95579 -221.21112 146.36766 -94.438126 -715.56288 -326.95579 0 1192900 -326.95898 -326.95898 8.2663505 9.7360016 -9.2315384 24.294588 -326.95898 0 1193000 -326.95929 -326.95929 -0.87354958 -1.0779937 -0.98973127 -0.55292376 -326.95929 0 1193100 -326.9593 -326.9593 1.3596016 0.093100629 1.473307 2.5123973 -326.9593 0 1193200 -326.9593 -326.9593 -0.13224695 -0.69967899 0.010245318 0.29269282 -326.9593 0 1193300 -326.9593 -326.9593 -0.29563021 -0.28442926 -0.46965112 -0.13281024 -326.9593 0 1193400 -326.9593 -326.9593 0.10627665 0.073392258 0.24738621 -0.0019485004 -326.9593 0 1193500 -326.9593 -326.9593 -0.023976393 -0.014771167 -0.028796279 -0.028361734 -326.9593 0 1193600 -326.9593 -326.9593 -0.00216036 -0.0059887103 0.007967969 -0.0084603388 -326.9593 0 1193700 -326.9593 -326.9593 0.00014626678 0.00024067506 0.00029590827 -9.7782975e-05 -326.9593 0 1193775 -326.9593 -326.9593 -4.197142e-06 -1.788395e-06 -4.5146248e-06 -6.2884062e-06 -326.9593 0 Loop time of 1.32864 on 1 procs for 924 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.955790503 -326.959296982 -326.959296982 Force two-norm initial, final = 0.949812 1.69221e-08 Force max component initial, final = 0.892255 7.8416e-09 Final line search alpha, max atom move = 1 7.8416e-09 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.102 | 1.102 | 1.102 | 0.0 | 82.94 Neigh | 0.060329 | 0.060329 | 0.060329 | 0.0 | 4.54 Comm | 0.044665 | 0.044665 | 0.044665 | 0.0 | 3.36 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.02 Modify | 0.0017757 | 0.0017757 | 0.0017757 | 0.0 | 0.13 Other | | 0.1196 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193775 -327.02791 -327.02791 -112.61862 175.95463 -38.144854 -475.66565 -327.02791 0 1193800 -327.02929 -327.02929 57.338383 33.536366 60.804106 77.674676 -327.02929 0 1193900 -327.02951 -327.02951 -2.4855929 -1.5553765 -1.3257965 -4.5756056 -327.02951 0 1194000 -327.02952 -327.02952 1.5562549 -0.25945914 1.7208825 3.2073415 -327.02952 0 1194100 -327.02952 -327.02952 0.64138836 0.75337953 0.95971508 0.21107046 -327.02952 0 1194200 -327.02952 -327.02952 0.064663278 -0.066171893 0.078692129 0.1814696 -327.02952 0 1194300 -327.02952 -327.02952 0.031845912 0.049510511 0.053361927 -0.0073347026 -327.02952 0 1194337 -327.02952 -327.02952 -0.020649175 -0.022298264 0.0028446751 -0.042493937 -327.02952 0 Loop time of 0.849592 on 1 procs for 562 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.02791026 -327.029522771 -327.029522771 Force two-norm initial, final = 0.657128 8.73693e-05 Force max component initial, final = 0.592934 5.29757e-05 Final line search alpha, max atom move = 1 5.29757e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67464 | 0.67464 | 0.67464 | 0.0 | 79.41 Neigh | 0.069944 | 0.069944 | 0.069944 | 0.0 | 8.23 Comm | 0.030277 | 0.030277 | 0.030277 | 0.0 | 3.56 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.13 Other | | 0.07347 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194337 -327.06472 -327.06472 -74.99055 73.027996 -17.106199 -280.89345 -327.06472 0 1194400 -327.06519 -327.06519 -0.81516659 -0.32262181 -1.2717242 -0.85115373 -327.06519 0 1194500 -327.0652 -327.0652 -0.30598195 -0.41661193 0.16051271 -0.66184661 -327.0652 0 1194600 -327.0652 -327.0652 0.11627851 0.12430022 0.12048818 0.10404713 -327.0652 0 1194695 -327.0652 -327.0652 1.2251571e-05 -0.0007406243 -0.003095602 0.003872981 -327.0652 0 Loop time of 0.521095 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 = -327.064716429 -327.065197167 -327.065197167 Force two-norm initial, final = 0.373618 6.32212e-06 Force max component initial, final = 0.3501 4.82746e-06 Final line search alpha, max atom move = 1 4.82746e-06 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42498 | 0.42498 | 0.42498 | 0.0 | 81.55 Neigh | 0.03134 | 0.03134 | 0.03134 | 0.0 | 6.01 Comm | 0.017863 | 0.017863 | 0.017863 | 0.0 | 3.43 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.13 Other | | 0.04615 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 46 Dangerous builds = 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 : 1194695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194695 -327.06157 -327.06157 -46.017357 -118.29573 7.2329798 -26.989325 -327.06157 0 1194700 -327.06161 -327.06161 -27.452683 -24.80081 -37.676803 -19.880435 -327.06161 0 1194800 -327.06164 -327.06164 -0.099139757 -1.1105799 0.98255227 -0.16939164 -327.06164 0 1194900 -327.06164 -327.06164 -0.067393001 -0.52154226 0.21379024 0.10557301 -327.06164 0 1195000 -327.06164 -327.06164 0.030039452 -0.52717152 0.35866996 0.25861992 -327.06164 0 1195100 -327.06164 -327.06164 -0.04475955 -0.094881206 -0.13273087 0.093333429 -327.06164 0 1195200 -327.06164 -327.06164 -0.012593838 -0.015704578 -0.011430293 -0.010646644 -327.06164 0 1195300 -327.06164 -327.06164 -0.0017335457 -0.00072053071 -0.0024514567 -0.0020286498 -327.06164 0 1195383 -327.06164 -327.06164 0.0052937716 0.017422878 -0.018802985 0.017261422 -327.06164 0 Loop time of 0.951021 on 1 procs for 688 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 = -327.061569628 -327.061640873 -327.061640873 Force two-norm initial, final = 0.154633 3.96405e-05 Force max component initial, final = 0.147429 2.34321e-05 Final line search alpha, max atom move = 1 2.34321e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81882 | 0.81882 | 0.81882 | 0.0 | 86.10 Neigh | 0.012295 | 0.012295 | 0.012295 | 0.0 | 1.29 Comm | 0.030257 | 0.030257 | 0.030257 | 0.0 | 3.18 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0013053 | 0.0013053 | 0.0013053 | 0.0 | 0.14 Other | | 0.08815 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195383 -327.01988 -327.01988 82.80845 -188.36935 102.63716 334.15754 -327.01988 0 1195400 -327.02052 -327.02052 67.425406 126.87001 4.3526255 71.053583 -327.02052 0 1195500 -327.02068 -327.02068 -2.2856184 -9.8985812 0.65480634 2.3869197 -327.02068 0 1195600 -327.02068 -327.02068 -1.0790406 -0.23613228 -1.7405792 -1.2604102 -327.02068 0 1195700 -327.02068 -327.02068 -0.80761552 -0.97217178 0.40456952 -1.8552443 -327.02068 0 1195800 -327.02068 -327.02068 0.035343428 -0.0019515751 0.026330265 0.081651594 -327.02068 0 1195900 -327.02068 -327.02068 0.0088503034 0.011440053 0.015316505 -0.00020564785 -327.02068 0 1196000 -327.02068 -327.02068 -0.030351532 -0.011353892 -0.013011399 -0.066689306 -327.02068 0 1196100 -327.02068 -327.02068 -0.0052298199 -0.00047183733 -0.0024683643 -0.012749258 -327.02068 0 1196200 -327.02068 -327.02068 3.1982903e-06 6.9888166e-06 -9.9807627e-08 2.7058619e-06 -327.02068 0 1196300 -327.02068 -327.02068 2.4399706e-09 4.6048573e-08 -4.9839276e-08 1.1110615e-08 -327.02068 0 1196314 -327.02068 -327.02068 -3.0669833e-09 7.4192205e-09 -4.5660611e-08 2.9040441e-08 -327.02068 0 Loop time of 1.32274 on 1 procs for 931 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.019883539 -327.020678497 -327.020678497 Force two-norm initial, final = 0.508034 7.06441e-11 Force max component initial, final = 0.416435 5.69032e-11 Final line search alpha, max atom move = 1 5.69032e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.111 | 1.111 | 1.111 | 0.0 | 83.99 Neigh | 0.046161 | 0.046161 | 0.046161 | 0.0 | 3.49 Comm | 0.043389 | 0.043389 | 0.043389 | 0.0 | 3.28 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.02 Modify | 0.0017753 | 0.0017753 | 0.0017753 | 0.0 | 0.13 Other | | 0.1201 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 66 Dangerous builds = 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 : 1196314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196314 -326.94542 -326.94542 154.38478 -159.42147 83.666448 538.90936 -326.94542 0 1196400 -326.94735 -326.94735 6.4551416 6.034252 -1.9035931 15.234766 -326.94735 0 1196500 -326.94738 -326.94738 -0.20976907 -1.6579165 1.1304998 -0.10189059 -326.94738 0 1196600 -326.94738 -326.94738 1.2416614 1.0343876 -0.23676846 2.9273651 -326.94738 0 1196700 -326.94738 -326.94738 0.33112674 0.31729808 0.38537843 0.29070371 -326.94738 0 1196800 -326.94738 -326.94738 0.0061902674 -0.096782809 -0.11071646 0.22607007 -326.94738 0 1196900 -326.94738 -326.94738 -0.011552899 -0.0074945216 -0.0020034325 -0.025160741 -326.94738 0 1197000 -326.94738 -326.94738 -0.0058614461 -0.020137654 -0.016632524 0.01918584 -326.94738 0 1197100 -326.94738 -326.94738 -3.0891179e-06 -4.9880363e-06 1.494734e-06 -5.7740515e-06 -326.94738 0 1197107 -326.94738 -326.94738 1.1928692e-06 2.2835744e-05 -2.9686149e-05 1.0429013e-05 -326.94738 0 Loop time of 1.13101 on 1 procs for 793 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 = -326.945420671 -326.947378822 -326.947378822 Force two-norm initial, final = 0.735207 5.64466e-08 Force max component initial, final = 0.671682 3.70032e-08 Final line search alpha, max atom move = 1 3.70032e-08 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94495 | 0.94495 | 0.94495 | 0.0 | 83.55 Neigh | 0.044396 | 0.044396 | 0.044396 | 0.0 | 3.93 Comm | 0.037555 | 0.037555 | 0.037555 | 0.0 | 3.32 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.0015039 | 0.0015039 | 0.0015039 | 0.0 | 0.13 Other | | 0.1024 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 1197107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197107 -326.84716 -326.84716 179.16517 -303.13361 129.8008 710.82833 -326.84716 0 1197200 -326.85046 -326.85046 -4.8012294 -0.63569612 -16.145031 2.3770385 -326.85046 0 1197300 -326.85047 -326.85047 -0.323336 0.27609823 -0.66103661 -0.58506963 -326.85047 0 1197400 -326.85047 -326.85047 0.074453567 0.37974444 -0.05467808 -0.10170565 -326.85047 0 1197500 -326.85047 -326.85047 -0.025433067 -0.020791166 -0.026022166 -0.029485868 -326.85047 0 1197600 -326.85047 -326.85047 -0.00040443978 -0.00095782327 -0.00097404107 0.00071854501 -326.85047 0 1197609 -326.85047 -326.85047 -0.0019051258 -0.0053576878 -0.002018845 0.0016611553 -326.85047 0 Loop time of 0.759041 on 1 procs for 502 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.847160958 -326.850469325 -326.850469325 Force two-norm initial, final = 1.01013 7.46082e-06 Force max component initial, final = 0.886103 6.68173e-06 Final line search alpha, max atom move = 1 6.68173e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60008 | 0.60008 | 0.60008 | 0.0 | 79.06 Neigh | 0.065365 | 0.065365 | 0.065365 | 0.0 | 8.61 Comm | 0.027063 | 0.027063 | 0.027063 | 0.0 | 3.57 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.13 Other | | 0.06543 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197609 -326.73582 -326.73582 204.54314 -343.35078 137.99345 818.98675 -326.73582 0 1197700 -326.74004 -326.74004 -0.47079758 -3.2054276 11.455359 -9.6623239 -326.74004 0 1197800 -326.74007 -326.74007 0.091945417 2.6288437 -2.4428913 0.089883768 -326.74007 0 1197900 -326.74007 -326.74007 -0.013660574 0.016223222 0.045872473 -0.10307742 -326.74007 0 1198000 -326.74007 -326.74007 0.041670094 0.039380654 0.041122809 0.044506819 -326.74007 0 1198053 -326.74007 -326.74007 -9.7804656e-05 3.8254051e-06 -0.00063984675 0.00034260738 -326.74007 0 Loop time of 0.671097 on 1 procs for 444 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.735819735 -326.740066227 -326.740066227 Force two-norm initial, final = 1.15827 2.32301e-06 Force max component initial, final = 1.02113 7.97852e-07 Final line search alpha, max atom move = 1 7.97852e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53131 | 0.53131 | 0.53131 | 0.0 | 79.17 Neigh | 0.057341 | 0.057341 | 0.057341 | 0.0 | 8.54 Comm | 0.023867 | 0.023867 | 0.023867 | 0.0 | 3.56 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.13 Other | | 0.05761 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198053 -326.8107 -326.8107 -118.97124 -2.5763846 142.893 -497.23035 -326.8107 0 1198100 -326.81227 -326.81227 18.325726 -0.68700094 48.320269 7.3439115 -326.81227 0 1198200 -326.81233 -326.81233 0.54821459 0.39908145 3.5541912 -2.3086289 -326.81233 0 1198300 -326.81233 -326.81233 -0.20736198 -0.29719674 -0.14964109 -0.17524811 -326.81233 0 1198400 -326.81233 -326.81233 -0.028626378 -0.025103225 -0.032295083 -0.028480824 -326.81233 0 1198500 -326.81233 -326.81233 -0.00035351536 -0.00027124539 -0.00042322795 -0.00036607275 -326.81233 0 1198516 -326.81233 -326.81233 -1.8937854e-05 -1.7915625e-05 -9.7268571e-06 -2.917108e-05 -326.81233 0 Loop time of 0.689333 on 1 procs for 463 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.810696669 -326.812331918 -326.812331918 Force two-norm initial, final = 0.668869 2.27121e-07 Force max component initial, final = 0.620099 4.82918e-08 Final line search alpha, max atom move = 1 4.82918e-08 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55693 | 0.55693 | 0.55693 | 0.0 | 80.79 Neigh | 0.047604 | 0.047604 | 0.047604 | 0.0 | 6.91 Comm | 0.023747 | 0.023747 | 0.023747 | 0.0 | 3.44 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.03 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.13 Other | | 0.05999 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198516 -326.70154 -326.70154 216.40377 -357.39462 171.68141 834.92452 -326.70154 0 1198600 -326.70562 -326.70562 -7.9904255 -6.1738825 -8.4012112 -9.3961829 -326.70562 0 1198700 -326.70569 -326.70569 0.9161101 2.0660114 1.7342864 -1.0519674 -326.70569 0 1198800 -326.70569 -326.70569 2.2337956 0.86095752 2.7201432 3.1202862 -326.70569 0 1198900 -326.7057 -326.7057 -1.702316 -1.5582829 -1.2923178 -2.2563472 -326.7057 0 1199000 -326.7057 -326.7057 0.091145015 -0.25259825 0.65855863 -0.13252534 -326.7057 0 1199100 -326.7057 -326.7057 0.00018989414 0.29486779 -0.25014859 -0.044149515 -326.7057 0 1199200 -326.7057 -326.7057 0.0045063754 0.24349076 -0.071200779 -0.15877085 -326.7057 0 1199300 -326.7057 -326.7057 0.074965593 0.11466928 0.078983887 0.031243616 -326.7057 0 1199400 -326.7057 -326.7057 0.00015241212 0.00043531257 0.00055070295 -0.00052877915 -326.7057 0 1199500 -326.7057 -326.7057 0.0004494924 0.000423159 0.00057276133 0.00035255689 -326.7057 0 1199600 -326.7057 -326.7057 -2.8962564e-07 8.0733284e-06 9.0943677e-06 -1.8036573e-05 -326.7057 0 1199700 -326.7057 -326.7057 -8.6317958e-09 -9.5322047e-09 -5.5126803e-09 -1.0850503e-08 -326.7057 0 1199714 -326.7057 -326.7057 7.4533787e-09 8.2564257e-09 2.0597952e-09 1.2043915e-08 -326.7057 0 Loop time of 1.73362 on 1 procs for 1198 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.701538982 -326.705696511 -326.705696511 Force two-norm initial, final = 1.18722 1.97473e-11 Force max component initial, final = 1.04109 1.50162e-11 Final line search alpha, max atom move = 1 1.50162e-11 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4362 | 1.4362 | 1.4362 | 0.0 | 82.85 Neigh | 0.080419 | 0.080419 | 0.080419 | 0.0 | 4.64 Comm | 0.058012 | 0.058012 | 0.058012 | 0.0 | 3.35 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.02 Modify | 0.0023053 | 0.0023053 | 0.0023053 | 0.0 | 0.13 Other | | 0.1563 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199714 -326.5976 -326.5976 213.78924 -342.36573 160.99794 822.73551 -326.5976 0 1199800 -326.60154 -326.60154 4.1151152 2.990133 2.6132888 6.7419237 -326.60154 0 1199900 -326.60157 -326.60157 -1.678483 -4.7606076 1.0664664 -1.3413078 -326.60157 0 1200000 -326.60157 -326.60157 -0.07404571 0.18097421 -0.15244477 -0.25066658 -326.60157 0 1200100 -326.60157 -326.60157 -0.043527499 0.10248222 -0.24085422 0.007789502 -326.60157 0 1200194 -326.60157 -326.60157 -0.0029801441 -0.011740787 0.0035674883 -0.00076713343 -326.60157 0 Loop time of 0.733579 on 1 procs for 480 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 = -326.597602879 -326.60157029 -326.60157029 Force two-norm initial, final = 1.16339 2.58135e-05 Force max component initial, final = 1.02614 1.46504e-05 Final line search alpha, max atom move = 1 1.46504e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57543 | 0.57543 | 0.57543 | 0.0 | 78.44 Neigh | 0.0678 | 0.0678 | 0.0678 | 0.0 | 9.24 Comm | 0.026557 | 0.026557 | 0.026557 | 0.0 | 3.62 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.13 Other | | 0.06275 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 97 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200194 -326.50338 -326.50338 165.05263 -331.91343 118.17434 708.89697 -326.50338 0 1200200 -326.50545 -326.50545 -60.607485 -79.289819 -46.502474 -56.030162 -326.50545 0 1200300 -326.50644 -326.50644 15.264196 12.028626 17.319263 16.444699 -326.50644 0 1200400 -326.50645 -326.50645 -0.32843919 -0.31243386 -0.30660063 -0.36628309 -326.50645 0 1200500 -326.50645 -326.50645 -0.19133777 -0.1477736 -0.012697892 -0.41354183 -326.50645 0 1200600 -326.50645 -326.50645 0.021168062 -0.080730535 -0.18179115 0.32602587 -326.50645 0 1200700 -326.50645 -326.50645 -0.00015309469 0.00029844034 0.00044359514 -0.0012013196 -326.50645 0 1200800 -326.50645 -326.50645 1.4268183e-06 2.4740305e-05 2.6795174e-05 -4.7255024e-05 -326.50645 0 1200900 -326.50645 -326.50645 -2.5386044e-07 2.5235466e-08 -5.118776e-07 -2.7493919e-07 -326.50645 0 1200948 -326.50645 -326.50645 1.3730577e-06 3.3877697e-06 -7.6654549e-07 1.497949e-06 -326.50645 0 Loop time of 1.08001 on 1 procs for 754 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.503381678 -326.506451932 -326.506451932 Force two-norm initial, final = 1.01875 4.83231e-09 Force max component initial, final = 0.884375 4.22804e-09 Final line search alpha, max atom move = 1 4.22804e-09 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90131 | 0.90131 | 0.90131 | 0.0 | 83.45 Neigh | 0.043719 | 0.043719 | 0.043719 | 0.0 | 4.05 Comm | 0.035841 | 0.035841 | 0.035841 | 0.0 | 3.32 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0014458 | 0.0014458 | 0.0014458 | 0.0 | 0.13 Other | | 0.09748 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 62 Dangerous builds = 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 : 1200948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200948 -326.42246 -326.42246 125.91236 -309.42022 84.978044 602.17926 -326.42246 0 1201000 -326.42456 -326.42456 -66.428048 -103.69238 -29.118812 -66.472947 -326.42456 0 1201100 -326.42466 -326.42466 0.23889831 0.86396422 1.7833123 -1.9305816 -326.42466 0 1201200 -326.42466 -326.42466 0.20738657 0.12855353 -0.43732269 0.93092888 -326.42466 0 1201300 -326.42466 -326.42466 -0.34663335 -0.62487566 -0.16091879 -0.2541056 -326.42466 0 1201400 -326.42466 -326.42466 -0.29206124 -0.14825619 -0.11661246 -0.61131507 -326.42466 0 1201500 -326.42466 -326.42466 -0.0036020934 0.02671883 -0.021769564 -0.015755546 -326.42466 0 1201600 -326.42466 -326.42466 -0.00098540077 0.0060729951 -0.031625082 0.022595884 -326.42466 0 1201697 -326.42466 -326.42466 0.00042895486 0.00026028913 0.0006023499 0.00042422556 -326.42466 0 Loop time of 1.08734 on 1 procs for 749 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 = -326.422460403 -326.424657537 -326.424657537 Force two-norm initial, final = 0.877161 1.35119e-06 Force max component initial, final = 0.751389 7.51663e-07 Final line search alpha, max atom move = 1 7.51663e-07 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89575 | 0.89575 | 0.89575 | 0.0 | 82.38 Neigh | 0.056147 | 0.056147 | 0.056147 | 0.0 | 5.16 Comm | 0.036787 | 0.036787 | 0.036787 | 0.0 | 3.38 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.001435 | 0.001435 | 0.001435 | 0.0 | 0.13 Other | | 0.09699 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201697 -326.35943 -326.35943 94.756746 -248.82624 60.957448 472.13903 -326.35943 0 1201700 -326.35968 -326.35968 -76.665523 34.492909 -450.78741 186.29794 -326.35968 0 1201800 -326.36077 -326.36077 -9.6777965 -16.441664 3.1064222 -15.698147 -326.36077 0 1201900 -326.36077 -326.36077 0.05645896 0.038008797 0.075848856 0.055519228 -326.36077 0 1202000 -326.36077 -326.36077 0.00023736387 -0.0011485313 0.00029690455 0.0015637183 -326.36077 0 1202100 -326.36077 -326.36077 1.5567078e-06 3.1030974e-05 3.0702996e-05 -5.7063846e-05 -326.36077 0 1202200 -326.36077 -326.36077 -6.3894613e-08 -1.1190143e-07 -1.8332931e-08 -6.1449476e-08 -326.36077 0 1202242 -326.36077 -326.36077 5.3121855e-10 4.1574871e-09 1.5844355e-12 -2.5654158e-09 -326.36077 0 Loop time of 0.782825 on 1 procs for 545 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 = -326.359434851 -326.36077308 -326.36077308 Force two-norm initial, final = 0.690163 8.98973e-12 Force max component initial, final = 0.58922 5.18978e-12 Final line search alpha, max atom move = 1 5.18978e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65296 | 0.65296 | 0.65296 | 0.0 | 83.41 Neigh | 0.032206 | 0.032206 | 0.032206 | 0.0 | 4.11 Comm | 0.025937 | 0.025937 | 0.025937 | 0.0 | 3.31 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.13 Other | | 0.07051 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202242 -326.31598 -326.31598 77.440709 -148.8891 50.942123 330.26911 -326.31598 0 1202300 -326.31662 -326.31662 5.1213658 11.990191 -4.3700631 7.7439696 -326.31662 0 1202400 -326.31663 -326.31663 0.47706113 0.46749297 -0.43614045 1.3998309 -326.31663 0 1202500 -326.31663 -326.31663 0.15237679 0.27934763 -0.15905594 0.33683866 -326.31663 0 1202600 -326.31663 -326.31663 0.52737938 0.43897766 0.28102521 0.86213527 -326.31663 0 1202700 -326.31663 -326.31663 -0.0062793591 -0.0067801622 -0.003547479 -0.008510436 -326.31663 0 1202773 -326.31663 -326.31663 4.5294214e-05 -0.0002557381 3.659897e-05 0.00035502177 -326.31663 0 Loop time of 0.760618 on 1 procs for 531 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.315978776 -326.316634022 -326.316634022 Force two-norm initial, final = 0.470747 9.80335e-07 Force max component initial, final = 0.412219 4.43097e-07 Final line search alpha, max atom move = 1 4.43097e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63472 | 0.63472 | 0.63472 | 0.0 | 83.45 Neigh | 0.030706 | 0.030706 | 0.030706 | 0.0 | 4.04 Comm | 0.025263 | 0.025263 | 0.025263 | 0.0 | 3.32 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.13 Other | | 0.06877 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1202773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202773 -326.29316 -326.29316 41.358285 -73.510931 26.667923 170.91786 -326.29316 0 1202800 -326.29333 -326.29333 -20.943392 -8.7723083 -48.482417 -5.5754502 -326.29333 0 1202900 -326.29335 -326.29335 0.60977072 -2.3781818 3.070783 1.1367109 -326.29335 0 1203000 -326.29335 -326.29335 0.69038184 -0.064558369 1.5848554 0.55084853 -326.29335 0 1203100 -326.29335 -326.29335 -0.067879039 -0.095380154 -0.0080546829 -0.10020228 -326.29335 0 1203200 -326.29335 -326.29335 -0.0060497461 -0.0039107373 -0.0049162819 -0.009322219 -326.29335 0 1203300 -326.29335 -326.29335 -7.564697e-06 -4.3554403e-06 -4.9874065e-06 -1.3351244e-05 -326.29335 0 1203400 -326.29335 -326.29335 -2.0669102e-08 -3.0687909e-08 -1.6642161e-08 -1.4677234e-08 -326.29335 0 1203500 -326.29335 -326.29335 -1.1482933e-08 -2.1692289e-08 8.8235283e-09 -2.158004e-08 -326.29335 0 1203568 -326.29335 -326.29335 -6.3248352e-09 -6.3659163e-09 -6.2488596e-09 -6.3597297e-09 -326.29335 0 Loop time of 1.13491 on 1 procs for 795 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.293163566 -326.293345506 -326.293345506 Force two-norm initial, final = 0.242125 1.44366e-11 Force max component initial, final = 0.213349 7.94699e-12 Final line search alpha, max atom move = 1 7.94699e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95471 | 0.95471 | 0.95471 | 0.0 | 84.12 Neigh | 0.037076 | 0.037076 | 0.037076 | 0.0 | 3.27 Comm | 0.03743 | 0.03743 | 0.03743 | 0.0 | 3.30 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.0015376 | 0.0015376 | 0.0015376 | 0.0 | 0.14 Other | | 0.1039 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 1203568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203568 -326.29181 -326.29181 -30.071055 -19.044666 -26.794642 -44.373858 -326.29181 0 1203600 -326.29184 -326.29184 -2.6571084 -1.6337844 -2.1925181 -4.1450226 -326.29184 0 1203700 -326.29185 -326.29185 -1.1734055 -4.907572 -6.4270569 7.8144125 -326.29185 0 1203800 -326.29185 -326.29185 -0.35412948 -0.36998296 -0.099135372 -0.59327011 -326.29185 0 1203900 -326.29185 -326.29185 0.0435505 0.059576589 0.028283046 0.042791866 -326.29185 0 1203974 -326.29185 -326.29185 -1.5978535e-05 0.00074288277 -0.00087779012 8.6971752e-05 -326.29185 0 Loop time of 0.56948 on 1 procs for 406 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 = -326.291806792 -326.291847133 -326.291847133 Force two-norm initial, final = 0.072293 1.45644e-06 Force max component initial, final = 0.0553927 1.09574e-06 Final line search alpha, max atom move = 1 1.09574e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48624 | 0.48624 | 0.48624 | 0.0 | 85.38 Neigh | 0.01124 | 0.01124 | 0.01124 | 0.0 | 1.97 Comm | 0.018307 | 0.018307 | 0.018307 | 0.0 | 3.21 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.14 Other | | 0.05281 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 1203974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203974 -326.31249 -326.31249 -68.439181 56.702445 -52.740158 -209.27983 -326.31249 0 1204000 -326.31269 -326.31269 4.06062 3.3414679 5.3088634 3.5315287 -326.31269 0 1204100 -326.31271 -326.31271 0.6225035 0.36357285 -0.72207923 2.2260169 -326.31271 0 1204200 -326.31271 -326.31271 -0.79981232 -1.179874 -1.4574444 0.23788147 -326.31271 0 1204300 -326.31271 -326.31271 1.625143 -0.14568794 2.2084633 2.8126536 -326.31271 0 1204400 -326.31271 -326.31271 0.091086599 0.13598757 -0.091930824 0.22920305 -326.31271 0 1204500 -326.31271 -326.31271 -0.014918483 0.018787828 -0.035210169 -0.028333107 -326.31271 0 1204600 -326.31271 -326.31271 0.0054413639 -0.0063928581 0.010818967 0.011897983 -326.31271 0 1204700 -326.31271 -326.31271 0.0001103165 7.5692402e-05 6.5024851e-05 0.00019023223 -326.31271 0 1204800 -326.31271 -326.31271 -3.2067683e-09 -2.4623285e-09 -2.0247544e-09 -5.1332219e-09 -326.31271 0 1204803 -326.31271 -326.31271 7.7130388e-09 -1.7793872e-08 1.1212288e-08 2.97207e-08 -326.31271 0 Loop time of 1.17586 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.312491678 -326.312711587 -326.312711587 Force two-norm initial, final = 0.285271 5.31135e-11 Force max component initial, final = 0.26124 3.70999e-11 Final line search alpha, max atom move = 1 3.70999e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99596 | 0.99596 | 0.99596 | 0.0 | 84.70 Neigh | 0.032169 | 0.032169 | 0.032169 | 0.0 | 2.74 Comm | 0.038218 | 0.038218 | 0.038218 | 0.0 | 3.25 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.02 Modify | 0.001615 | 0.001615 | 0.001615 | 0.0 | 0.14 Other | | 0.1076 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 46 Dangerous builds = 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 : 1204803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204803 -326.35565 -326.35565 -39.697696 190.12699 -39.83893 -269.38115 -326.35565 0 1204900 -326.35618 -326.35618 -1.6791137 -3.0022064 0.54212102 -2.5772559 -326.35618 0 1205000 -326.35618 -326.35618 0.040753615 -0.21297887 0.93300476 -0.59776504 -326.35618 0 1205100 -326.35618 -326.35618 0.14801638 -0.48770151 0.33665823 0.59509241 -326.35618 0 1205200 -326.35618 -326.35618 0.14171294 0.19821321 0.20336187 0.023563729 -326.35618 0 1205300 -326.35618 -326.35618 0.0026088061 0.0017791865 0.0014911626 0.0045560693 -326.35618 0 1205400 -326.35618 -326.35618 0.00077066047 2.9254126e-05 -0.00021714462 0.0024998719 -326.35618 0 1205423 -326.35618 -326.35618 -1.4430409e-05 -5.6310867e-05 4.8651816e-05 -3.5632175e-05 -326.35618 0 Loop time of 0.886212 on 1 procs for 620 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 = -326.355647115 -326.356181225 -326.356181225 Force two-norm initial, final = 0.427945 1.39626e-07 Force max component initial, final = 0.336236 7.02747e-08 Final line search alpha, max atom move = 1 7.02747e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74084 | 0.74084 | 0.74084 | 0.0 | 83.60 Neigh | 0.034812 | 0.034812 | 0.034812 | 0.0 | 3.93 Comm | 0.029176 | 0.029176 | 0.029176 | 0.0 | 3.29 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 0.14 Other | | 0.08001 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205423 -326.41904 -326.41904 -57.106261 283.88862 -49.188683 -406.01872 -326.41904 0 1205500 -326.42021 -326.42021 2.055328 -2.7792842 9.0109091 -0.065640923 -326.42021 0 1205600 -326.42022 -326.42022 1.5406478 2.4145713 0.65098589 1.5563863 -326.42022 0 1205700 -326.42022 -326.42022 -0.27217065 -0.14785676 -0.33226617 -0.336389 -326.42022 0 1205800 -326.42022 -326.42022 -0.026206028 -0.048851437 -0.14326786 0.11350122 -326.42022 0 1205900 -326.42022 -326.42022 0.010776501 -0.0033159553 0.0073388628 0.028306596 -326.42022 0 1205910 -326.42022 -326.42022 0.004775866 0.017674874 0.0031637133 -0.006510989 -326.42022 0 Loop time of 0.721734 on 1 procs for 487 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.419038053 -326.420218268 -326.420218268 Force two-norm initial, final = 0.640058 2.66847e-05 Force max component initial, final = 0.506754 2.20547e-05 Final line search alpha, max atom move = 1 2.20547e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58368 | 0.58368 | 0.58368 | 0.0 | 80.87 Neigh | 0.048852 | 0.048852 | 0.048852 | 0.0 | 6.77 Comm | 0.024971 | 0.024971 | 0.024971 | 0.0 | 3.46 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.13 Other | | 0.06316 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 70 Dangerous builds = 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 : 1205910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205910 -326.50022 -326.50022 -120.00884 298.14722 -81.89934 -576.27441 -326.50022 0 1206000 -326.50232 -326.50232 4.308439 7.8990347 4.4140764 0.61220595 -326.50232 0 1206100 -326.50234 -326.50234 0.30954698 -0.59245717 1.271499 0.24959916 -326.50234 0 1206200 -326.50234 -326.50234 -0.041537163 -0.42606531 0.24606444 0.05538938 -326.50234 0 1206300 -326.50234 -326.50234 0.0040160135 0.0042827256 -0.0018200705 0.0095853853 -326.50234 0 1206301 -326.50234 -326.50234 -0.0015519313 0.010342474 0.06982077 -0.084819038 -326.50234 0 Loop time of 0.60097 on 1 procs for 391 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.500215801 -326.502338798 -326.502338798 Force two-norm initial, final = 0.84034 0.000142439 Force max component initial, final = 0.719188 0.000105864 Final line search alpha, max atom move = 1 0.000105864 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46895 | 0.46895 | 0.46895 | 0.0 | 78.03 Neigh | 0.058767 | 0.058767 | 0.058767 | 0.0 | 9.78 Comm | 0.021709 | 0.021709 | 0.021709 | 0.0 | 3.61 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.13 Other | | 0.05069 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206301 -326.59472 -326.59472 -156.56182 315.89523 -112.95352 -672.62718 -326.59472 0 1206400 -326.59766 -326.59766 0.66455062 7.7473702 16.039353 -21.793071 -326.59766 0 1206500 -326.59767 -326.59767 2.3867585 1.6807842 2.2595356 3.2199557 -326.59767 0 1206600 -326.59767 -326.59767 -0.021088512 -0.5934105 -0.48385441 1.0139994 -326.59767 0 1206700 -326.59767 -326.59767 -0.072856279 -0.022405818 -0.094441226 -0.10172179 -326.59767 0 1206800 -326.59767 -326.59767 -0.020697616 -0.020173541 -0.0021978015 -0.039721507 -326.59767 0 1206848 -326.59767 -326.59767 -0.0052549003 -0.0072738567 -0.006999883 -0.0014909612 -326.59767 0 Loop time of 0.797874 on 1 procs for 547 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 = -326.594722663 -326.597670126 -326.597670126 Force two-norm initial, final = 0.966959 2.33051e-05 Force max component initial, final = 0.839303 9.07269e-06 Final line search alpha, max atom move = 1 9.07269e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65618 | 0.65618 | 0.65618 | 0.0 | 82.24 Neigh | 0.042895 | 0.042895 | 0.042895 | 0.0 | 5.38 Comm | 0.026952 | 0.026952 | 0.026952 | 0.0 | 3.38 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.13 Other | | 0.07068 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206848 -326.69751 -326.69751 -167.26171 348.79399 -125.88521 -724.69393 -326.69751 0 1206900 -326.7007 -326.7007 20.078952 -3.1978016 44.762316 18.672341 -326.7007 0 1207000 -326.70093 -326.70093 14.318326 -1.7771186 29.791441 14.940656 -326.70093 0 1207100 -326.70099 -326.70099 6.9327749 -2.5879446 13.1685 10.217769 -326.70099 0 1207200 -326.70101 -326.70101 1.4236644 -9.9272609 12.135358 2.0628967 -326.70101 0 1207300 -326.70102 -326.70102 0.37387927 1.3988374 -0.64082845 0.36362885 -326.70102 0 1207400 -326.70102 -326.70102 0.086275329 -0.13947783 -0.0041700795 0.4024739 -326.70102 0 1207500 -326.70102 -326.70102 0.060276878 0.17370302 -0.057948622 0.065076239 -326.70102 0 1207600 -326.70102 -326.70102 0.0017638087 0.019027023 -0.005978215 -0.0077573816 -326.70102 0 1207700 -326.70102 -326.70102 1.2336984e-05 3.3219728e-05 -4.4868675e-06 8.2780914e-06 -326.70102 0 1207725 -326.70102 -326.70102 -1.9071571e-07 -1.6121019e-08 -6.2818974e-07 7.2163637e-08 -326.70102 0 Loop time of 1.31071 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 = -326.697509244 -326.701018112 -326.701018112 Force two-norm initial, final = 1.04729 1.0153e-08 Force max component initial, final = 0.904093 2.14065e-09 Final line search alpha, max atom move = 1 2.14065e-09 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0548 | 1.0548 | 1.0548 | 0.0 | 80.47 Neigh | 0.094656 | 0.094656 | 0.094656 | 0.0 | 7.22 Comm | 0.04555 | 0.04555 | 0.04555 | 0.0 | 3.48 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.0016925 | 0.0016925 | 0.0016925 | 0.0 | 0.13 Other | | 0.1138 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 136 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207725 -326.80224 -326.80224 -133.77275 412.97122 -132.44576 -681.84371 -326.80224 0 1207800 -326.80562 -326.80562 17.587524 26.127142 40.669372 -14.033942 -326.80562 0 1207900 -326.80567 -326.80567 -0.78258627 -0.112976 -2.2385696 0.0037867748 -326.80567 0 1208000 -326.80567 -326.80567 -0.5699063 -1.3988511 -0.27198502 -0.038882802 -326.80567 0 1208100 -326.80567 -326.80567 -0.26030813 -0.37070379 -0.092272754 -0.31794785 -326.80567 0 1208200 -326.80567 -326.80567 -0.0032631295 -0.034578042 -0.016938945 0.041727598 -326.80567 0 1208272 -326.80567 -326.80567 -0.0034745537 -0.025271957 -0.0097288817 0.024577177 -326.80567 0 Loop time of 0.834268 on 1 procs for 547 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.802242552 -326.805673334 -326.805673334 Force two-norm initial, final = 1.03989 4.86979e-05 Force max component initial, final = 0.850458 3.1507e-05 Final line search alpha, max atom move = 1 3.1507e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65536 | 0.65536 | 0.65536 | 0.0 | 78.55 Neigh | 0.076891 | 0.076891 | 0.076891 | 0.0 | 9.22 Comm | 0.029846 | 0.029846 | 0.029846 | 0.0 | 3.58 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.12 Other | | 0.07096 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208272 -326.90204 -326.90204 -192.79427 308.0895 -188.53291 -697.93941 -326.90204 0 1208300 -326.90516 -326.90516 3.1108644 51.922989 2.8781975 -45.468593 -326.90516 0 1208400 -326.90547 -326.90547 1.2056654 7.067146 -8.0974423 4.6472926 -326.90547 0 1208500 -326.90548 -326.90548 0.15875906 -1.1996137 -1.4183504 3.0942413 -326.90548 0 1208600 -326.90548 -326.90548 1.5625543 1.8550741 1.3941959 1.438393 -326.90548 0 1208700 -326.90548 -326.90548 -0.032468426 -0.28484397 -0.077781892 0.26522058 -326.90548 0 1208800 -326.90548 -326.90548 -0.078995829 -0.1360639 0.15085118 -0.25177477 -326.90548 0 1208900 -326.90548 -326.90548 0.10498784 0.07140543 0.13575242 0.10780567 -326.90548 0 1209000 -326.90548 -326.90548 0.027427338 0.0056430827 0.039814831 0.0368241 -326.90548 0 1209100 -326.90548 -326.90548 -0.019917746 -0.032254926 -0.040327465 0.012829154 -326.90548 0 1209200 -326.90548 -326.90548 -0.015284056 -0.016077265 -0.0099884004 -0.019786502 -326.90548 0 1209300 -326.90548 -326.90548 -0.0012361085 -0.0023810219 0.0043313881 -0.0056586916 -326.90548 0 1209400 -326.90548 -326.90548 0.0012573233 0.00011810156 -0.00057143952 0.0042253079 -326.90548 0 1209500 -326.90548 -326.90548 -9.772372e-06 -1.0445192e-05 -8.2841435e-06 -1.0587781e-05 -326.90548 0 1209531 -326.90548 -326.90548 -1.2220605e-08 -2.7962091e-09 2.6708668e-08 -6.0574274e-08 -326.90548 0 Loop time of 1.83226 on 1 procs for 1259 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 = -326.902037567 -326.905480385 -326.905480385 Force two-norm initial, final = 1.01127 9.0161e-11 Force max component initial, final = 0.870387 7.55475e-11 Final line search alpha, max atom move = 1 7.55475e-11 Iterations, force evaluations = 1259 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5221 | 1.5221 | 1.5221 | 0.0 | 83.07 Neigh | 0.078861 | 0.078861 | 0.078861 | 0.0 | 4.30 Comm | 0.061929 | 0.061929 | 0.061929 | 0.0 | 3.38 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.02 Modify | 0.0024159 | 0.0024159 | 0.0024159 | 0.0 | 0.13 Other | | 0.1666 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209531 -326.98834 -326.98834 -136.17122 303.57552 -131.15489 -580.93428 -326.98834 0 1209600 -326.99069 -326.99069 -2.3590505 2.3753655 4.2191869 -13.671704 -326.99069 0 1209700 -326.99072 -326.99072 -0.40759149 0.047041814 2.5124396 -3.7822559 -326.99072 0 1209800 -326.99072 -326.99072 -0.74091448 -1.7919146 0.61391988 -1.0447487 -326.99072 0 1209900 -326.99072 -326.99072 0.51130639 0.062913875 0.68761176 0.78339355 -326.99072 0 1210000 -326.99072 -326.99072 0.0014887985 -0.00015145521 0.0093824419 -0.004764591 -326.99072 0 1210100 -326.99072 -326.99072 0.00048239906 0.00032028321 0.00078584313 0.00034107083 -326.99072 0 1210200 -326.99072 -326.99072 1.2468496e-05 1.9344128e-05 -1.5727094e-05 3.3788453e-05 -326.99072 0 1210300 -326.99072 -326.99072 1.0325519e-08 -5.5263251e-08 4.8193848e-08 3.804596e-08 -326.99072 0 1210331 -326.99072 -326.99072 1.9990905e-09 8.0689877e-09 1.6484645e-09 -3.7201806e-09 -326.99072 0 Loop time of 1.14891 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.988340276 -326.99071667 -326.99071667 Force two-norm initial, final = 0.858923 5.11322e-11 Force max component initial, final = 0.724288 1.65067e-11 Final line search alpha, max atom move = 1 1.65067e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95926 | 0.95926 | 0.95926 | 0.0 | 83.49 Neigh | 0.046931 | 0.046931 | 0.046931 | 0.0 | 4.08 Comm | 0.037905 | 0.037905 | 0.037905 | 0.0 | 3.30 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0015283 | 0.0015283 | 0.0015283 | 0.0 | 0.13 Other | | 0.1031 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210331 -327.04875 -327.04875 -128.68926 144.74317 -114.87039 -415.94056 -327.04875 0 1210400 -327.04994 -327.04994 11.775976 10.756355 -16.405941 40.977513 -327.04994 0 1210500 -327.04998 -327.04998 1.5323569 -0.03540733 2.5138537 2.1186244 -327.04998 0 1210600 -327.04998 -327.04998 -0.73435596 0.17084587 -2.7099262 0.33601239 -327.04998 0 1210700 -327.04998 -327.04998 0.063595653 0.936993 0.39829271 -1.1444988 -327.04998 0 1210800 -327.04998 -327.04998 -0.033604808 -0.034483535 -0.00074905112 -0.065581838 -327.04998 0 1210900 -327.04998 -327.04998 0.0017147502 0.021696515 0.02951809 -0.046070354 -327.04998 0 1211000 -327.04998 -327.04998 0.0001658277 0.00032051146 0.00022607469 -4.9103053e-05 -327.04998 0 1211005 -327.04998 -327.04998 5.1578022e-06 -5.9143574e-05 -7.2421525e-05 0.00014703851 -327.04998 0 Loop time of 1.00371 on 1 procs for 674 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.048749353 -327.049981193 -327.049981193 Force two-norm initial, final = 0.586991 4.49624e-07 Force max component initial, final = 0.518499 1.83304e-07 Final line search alpha, max atom move = 1 1.83304e-07 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8089 | 0.8089 | 0.8089 | 0.0 | 80.59 Neigh | 0.071616 | 0.071616 | 0.071616 | 0.0 | 7.14 Comm | 0.034739 | 0.034739 | 0.034739 | 0.0 | 3.46 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.0012918 | 0.0012918 | 0.0012918 | 0.0 | 0.13 Other | | 0.08698 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211005 -327.07408 -327.07408 -22.024083 179.90488 -83.412664 -162.56446 -327.07408 0 1211100 -327.07433 -327.07433 4.1311392 -2.2236103 8.6955597 5.9214682 -327.07433 0 1211200 -327.07433 -327.07433 -0.89823519 -0.11642824 -1.158922 -1.4193553 -327.07433 0 1211300 -327.07433 -327.07433 -0.10263943 0.027510222 -0.94288204 0.60745352 -327.07433 0 1211400 -327.07433 -327.07433 0.030631876 0.012150251 0.017215035 0.062530342 -327.07433 0 1211500 -327.07433 -327.07433 0.001871532 0.0023871538 0.00087617001 0.0023512723 -327.07433 0 1211600 -327.07433 -327.07433 0.00029645225 0.0006062094 0.00059288282 -0.00030973546 -327.07433 0 1211633 -327.07433 -327.07433 -0.00011017823 -0.00022326051 -0.00015474751 4.7473339e-05 -327.07433 0 Loop time of 0.892578 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.074082258 -327.074327958 -327.074327958 Force two-norm initial, final = 0.326148 3.6257e-07 Force max component initial, final = 0.224233 2.78225e-07 Final line search alpha, max atom move = 1 2.78225e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75472 | 0.75472 | 0.75472 | 0.0 | 84.56 Neigh | 0.02624 | 0.02624 | 0.02624 | 0.0 | 2.94 Comm | 0.028904 | 0.028904 | 0.028904 | 0.0 | 3.24 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0012214 | 0.0012214 | 0.0012214 | 0.0 | 0.14 Other | | 0.08128 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 1211633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211633 -327.05974 -327.05974 -10.323684 24.00644 -105.4392 50.461712 -327.05974 0 1211700 -327.0598 -327.0598 -0.42449204 -2.6631629 1.2972734 0.092413315 -327.0598 0 1211800 -327.0598 -327.0598 -0.46584272 -1.1958707 -0.21162438 0.009966863 -327.0598 0 1211900 -327.0598 -327.0598 0.17860473 0.12962889 0.49035939 -0.084174091 -327.0598 0 1212000 -327.0598 -327.0598 -0.013742045 -0.0041029196 -0.029796138 -0.0073270776 -327.0598 0 1212100 -327.0598 -327.0598 -0.00028877291 -0.0070055225 0.009577038 -0.0034378342 -327.0598 0 1212198 -327.0598 -327.0598 -2.3541922e-06 3.5287446e-06 5.8579636e-06 -1.6449285e-05 -327.0598 0 Loop time of 0.806683 on 1 procs for 565 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.059742858 -327.059797972 -327.059797972 Force two-norm initial, final = 0.153399 2.84727e-08 Force max component initial, final = 0.131416 2.05011e-08 Final line search alpha, max atom move = 1 2.05011e-08 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69439 | 0.69439 | 0.69439 | 0.0 | 86.08 Neigh | 0.0096607 | 0.0096607 | 0.0096607 | 0.0 | 1.20 Comm | 0.025363 | 0.025363 | 0.025363 | 0.0 | 3.14 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.0041025 | 0.0041025 | 0.0041025 | 0.0 | 0.51 Other | | 0.07301 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 1212198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212198 -327.00618 -327.00618 18.688346 -168.13676 -82.463735 306.66553 -327.00618 0 1212200 -327.00627 -327.00627 184.04923 273.45488 126.417 152.27582 -327.00627 0 1212300 -327.00699 -327.00699 -0.76608723 -1.3249577 0.74140761 -1.7147116 -327.00699 0 1212400 -327.00699 -327.00699 -0.0018682502 -2.0322499 -0.19408575 2.2207309 -327.00699 0 1212500 -327.00699 -327.00699 -0.15387483 0.69090129 0.10194723 -1.254473 -327.00699 0 1212600 -327.00699 -327.00699 -0.021389239 -0.014571453 -0.03512829 -0.014467974 -327.00699 0 1212700 -327.00699 -327.00699 0.0015112964 -0.009980165 0.019188383 -0.0046743289 -327.00699 0 1212800 -327.00699 -327.00699 -0.00011976528 -8.8449537e-05 -0.00022707384 -4.3772469e-05 -327.00699 0 1212870 -327.00699 -327.00699 -3.0123038e-06 -2.043569e-05 3.9319813e-06 7.466797e-06 -327.00699 0 Loop time of 0.960495 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.006180944 -327.006990789 -327.006990789 Force two-norm initial, final = 0.466095 2.87143e-08 Force max component initial, final = 0.382214 2.54738e-08 Final line search alpha, max atom move = 1 2.54738e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80967 | 0.80967 | 0.80967 | 0.0 | 84.30 Neigh | 0.031872 | 0.031872 | 0.031872 | 0.0 | 3.32 Comm | 0.031164 | 0.031164 | 0.031164 | 0.0 | 3.24 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0012836 | 0.0012836 | 0.0012836 | 0.0 | 0.13 Other | | 0.08634 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 1212870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212870 -326.92004 -326.92004 140.0648 -188.3425 3.3733354 605.16355 -326.92004 0 1212900 -326.92234 -326.92234 -37.646962 -12.472005 -55.325048 -45.143832 -326.92234 0 1213000 -326.92249 -326.92249 -6.2780535 -6.3943446 -2.0778372 -10.361979 -326.92249 0 1213100 -326.9225 -326.9225 0.30316953 -0.271674 1.352415 -0.17123244 -326.9225 0 1213200 -326.9225 -326.9225 0.0083131672 0.016453742 -0.0051724363 0.013658196 -326.9225 0 1213250 -326.9225 -326.9225 0.0097296437 0.01066731 0.0081362531 0.010385368 -326.9225 0 Loop time of 0.578205 on 1 procs for 380 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.920041511 -326.922495466 -326.922495466 Force two-norm initial, final = 0.820544 2.12593e-05 Force max component initial, final = 0.754267 1.32999e-05 Final line search alpha, max atom move = 1 1.32999e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.458 | 0.458 | 0.458 | 0.0 | 79.21 Neigh | 0.049944 | 0.049944 | 0.049944 | 0.0 | 8.64 Comm | 0.020341 | 0.020341 | 0.020341 | 0.0 | 3.52 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.12 Other | | 0.0491 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213250 -326.81094 -326.81094 231.49473 -202.02933 88.786773 807.72674 -326.81094 0 1213300 -326.81497 -326.81497 -5.8732639 -12.342269 6.7787605 -12.056283 -326.81497 0 1213400 -326.81511 -326.81511 -0.71683236 -3.9802031 -0.081662187 1.9113682 -326.81511 0 1213500 -326.81512 -326.81512 -0.20768095 -0.23444964 -0.01618427 -0.37240893 -326.81512 0 1213600 -326.81512 -326.81512 0.041239638 0.16191632 0.073966443 -0.11216385 -326.81512 0 1213700 -326.81512 -326.81512 -0.0065182798 -0.01186108 -0.012397975 0.004704215 -326.81512 0 1213741 -326.81512 -326.81512 -0.00067888487 -0.0047874513 0.0021260537 0.00062474307 -326.81512 0 Loop time of 0.749808 on 1 procs for 491 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.810938691 -326.815116496 -326.815116496 Force two-norm initial, final = 1.08378 7.19538e-06 Force max component initial, final = 1.00689 5.97058e-06 Final line search alpha, max atom move = 1 5.97058e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59172 | 0.59172 | 0.59172 | 0.0 | 78.92 Neigh | 0.066836 | 0.066836 | 0.066836 | 0.0 | 8.91 Comm | 0.026612 | 0.026612 | 0.026612 | 0.0 | 3.55 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.12 Other | | 0.06356 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213741 -326.6886 -326.6886 241.06656 -307.38515 79.125271 951.45957 -326.6886 0 1213800 -326.69388 -326.69388 -10.386609 -2.8755912 -1.3940259 -26.890211 -326.69388 0 1213900 -326.69399 -326.69399 0.96490301 1.361682 -0.094072616 1.6270996 -326.69399 0 1214000 -326.69399 -326.69399 -0.60404339 -1.0160134 -0.40034481 -0.39577202 -326.69399 0 1214100 -326.69399 -326.69399 1.0235154 0.37548317 1.6771634 1.0178996 -326.69399 0 1214200 -326.69399 -326.69399 -0.089460037 -0.21009808 -0.12100457 0.062722534 -326.69399 0 1214300 -326.69399 -326.69399 -0.0024697648 -0.013322387 -0.0071202368 0.01303333 -326.69399 0 1214400 -326.69399 -326.69399 -1.2475285e-05 -1.255601e-05 -3.8184023e-05 1.3314178e-05 -326.69399 0 1214500 -326.69399 -326.69399 1.1742161e-05 1.2268815e-05 1.1945938e-05 1.101173e-05 -326.69399 0 1214597 -326.69399 -326.69399 8.9605682e-09 3.4711399e-08 -9.5803474e-09 1.7506532e-09 -326.69399 0 Loop time of 1.25454 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.688602307 -326.693990756 -326.693990756 Force two-norm initial, final = 1.29276 4.63827e-11 Force max component initial, final = 1.18636 4.33034e-11 Final line search alpha, max atom move = 1 4.33034e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0307 | 1.0307 | 1.0307 | 0.0 | 82.16 Neigh | 0.069472 | 0.069472 | 0.069472 | 0.0 | 5.54 Comm | 0.042146 | 0.042146 | 0.042146 | 0.0 | 3.36 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.0016766 | 0.0016766 | 0.0016766 | 0.0 | 0.13 Other | | 0.1103 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 99 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214597 -326.56341 -326.56341 250.05274 -329.20861 88.896724 990.47011 -326.56341 0 1214600 -326.56462 -326.56462 -7.8528932 144.96677 -894.59793 726.07248 -326.56462 0 1214700 -326.56912 -326.56912 11.259601 13.532414 8.280824 11.965566 -326.56912 0 1214800 -326.56912 -326.56912 -0.65165296 -0.39866355 -0.56260527 -0.99369006 -326.56912 0 1214900 -326.56913 -326.56913 -0.23571484 0.22862858 -0.44495203 -0.49082106 -326.56913 0 1215000 -326.56913 -326.56913 0.1255423 0.25144746 -0.21129023 0.33646966 -326.56913 0 1215100 -326.56913 -326.56913 0.050674327 0.070169821 0.073303726 0.0085494349 -326.56913 0 1215200 -326.56913 -326.56913 0.0066100711 -0.013958205 0.013128323 0.020660096 -326.56913 0 1215300 -326.56913 -326.56913 0.00070065474 0.0023856672 0.00038416027 -0.00066786324 -326.56913 0 1215400 -326.56913 -326.56913 -4.5532347e-07 -2.3009948e-07 -5.3348818e-07 -6.0238275e-07 -326.56913 0 1215500 -326.56913 -326.56913 -9.7949623e-09 1.0121432e-08 -2.3608329e-08 -1.589799e-08 -326.56913 0 1215539 -326.56913 -326.56913 1.2720153e-09 9.085821e-10 3.5140189e-09 -6.0655523e-10 -326.56913 0 Loop time of 1.3555 on 1 procs for 942 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.563413383 -326.569126024 -326.569126024 Force two-norm initial, final = 1.34964 7.40635e-12 Force max component initial, final = 1.23534 4.38355e-12 Final line search alpha, max atom move = 1 4.38355e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1333 | 1.1333 | 1.1333 | 0.0 | 83.61 Neigh | 0.052804 | 0.052804 | 0.052804 | 0.0 | 3.90 Comm | 0.044869 | 0.044869 | 0.044869 | 0.0 | 3.31 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.02 Modify | 0.0018284 | 0.0018284 | 0.0018284 | 0.0 | 0.13 Other | | 0.1224 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 74 Dangerous builds = 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 : 1215539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215539 -326.44332 -326.44332 210.61637 -348.6819 63.271491 917.25951 -326.44332 0 1215600 -326.44821 -326.44821 4.7320645 -10.338221 20.096717 4.4376976 -326.44821 0 1215700 -326.44834 -326.44834 -18.755227 -26.489097 -12.848323 -16.928261 -326.44834 0 1215800 -326.44835 -326.44835 -0.55838289 0.26507685 -1.4573967 -0.48282882 -326.44835 0 1215900 -326.44835 -326.44835 0.26632754 -0.8214261 3.4563508 -1.8359421 -326.44835 0 1216000 -326.44835 -326.44835 -0.0082581349 -0.0088701643 3.59606e-05 -0.015940201 -326.44835 0 1216100 -326.44835 -326.44835 -0.010914202 0.00060336101 -0.016038732 -0.017307235 -326.44835 0 1216134 -326.44835 -326.44835 -0.0033122955 7.9455028e-05 -0.0055180455 -0.0044982959 -326.44835 0 Loop time of 0.894522 on 1 procs for 595 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.443317938 -326.448349071 -326.448349071 Force two-norm initial, final = 1.26856 9.18119e-06 Force max component initial, final = 1.14435 6.8853e-06 Final line search alpha, max atom move = 1 6.8853e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71482 | 0.71482 | 0.71482 | 0.0 | 79.91 Neigh | 0.070089 | 0.070089 | 0.070089 | 0.0 | 7.84 Comm | 0.031294 | 0.031294 | 0.031294 | 0.0 | 3.50 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.0011456 | 0.0011456 | 0.0011456 | 0.0 | 0.13 Other | | 0.07698 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216134 -326.33318 -326.33318 195.22899 -322.95771 62.142921 846.50177 -326.33318 0 1216200 -326.3373 -326.3373 58.962832 30.676648 141.64222 4.5696308 -326.3373 0 1216300 -326.33738 -326.33738 -0.99927755 -1.6144608 -3.0412378 1.6578659 -326.33738 0 1216400 -326.33738 -326.33738 -1.9198988 -1.0077704 -2.1699736 -2.5819524 -326.33738 0 1216500 -326.33738 -326.33738 0.20695967 0.8862128 -0.45919989 0.1938661 -326.33738 0 1216600 -326.33738 -326.33738 0.068220981 0.10013759 -0.020266652 0.124792 -326.33738 0 1216700 -326.33738 -326.33738 0.0008944643 0.00045766238 0.0018278083 0.00039792223 -326.33738 0 1216796 -326.33738 -326.33738 0.00061933282 0.00027143919 0.00045938579 0.0011271735 -326.33738 0 Loop time of 0.969238 on 1 procs for 662 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.333175553 -326.337384807 -326.337384807 Force two-norm initial, final = 1.17106 1.57675e-06 Force max component initial, final = 1.05635 1.40645e-06 Final line search alpha, max atom move = 1 1.40645e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79466 | 0.79466 | 0.79466 | 0.0 | 81.99 Neigh | 0.05526 | 0.05526 | 0.05526 | 0.0 | 5.70 Comm | 0.032511 | 0.032511 | 0.032511 | 0.0 | 3.35 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.13 Other | | 0.08539 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 74 Dangerous builds = 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 : 1216796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216796 -326.2382 -326.2382 153.02868 -312.52405 42.734212 728.87589 -326.2382 0 1216800 -326.2402 -326.2402 118.2143 341.047 -189.92377 203.51968 -326.2402 0 1216900 -326.24128 -326.24128 2.3892372 -0.57467472 7.9703111 -0.22792489 -326.24128 0 1217000 -326.24129 -326.24129 -0.27728374 -0.58282952 -1.387841 1.1388193 -326.24129 0 1217100 -326.24129 -326.24129 -0.22741443 0.55046308 0.071090808 -1.3037972 -326.24129 0 1217200 -326.24129 -326.24129 -0.10012883 -0.25251257 -0.072556689 0.024682777 -326.24129 0 1217300 -326.24129 -326.24129 0.00028274364 -0.00038361903 0.00081145202 0.00042039794 -326.24129 0 1217400 -326.24129 -326.24129 3.84874e-06 8.1867045e-06 2.579759e-06 7.7975666e-07 -326.24129 0 1217500 -326.24129 -326.24129 4.5501566e-08 -1.1425362e-06 1.2822214e-06 -3.1804281e-09 -326.24129 0 1217600 -326.24129 -326.24129 1.5290265e-08 2.2549354e-08 8.2683876e-09 1.5053054e-08 -326.24129 0 1217700 -326.24129 -326.24129 2.4910903e-09 3.0709027e-09 -9.5350335e-10 5.3558715e-09 -326.24129 0 1217714 -326.24129 -326.24129 1.382697e-08 7.6993171e-09 1.7293577e-08 1.6488016e-08 -326.24129 0 Loop time of 1.31702 on 1 procs for 918 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 = -326.238195764 -326.241286671 -326.241286671 Force two-norm initial, final = 1.02287 3.3869e-11 Force max component initial, final = 0.909781 2.15885e-11 Final line search alpha, max atom move = 1 2.15885e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1014 | 1.1014 | 1.1014 | 0.0 | 83.63 Neigh | 0.051842 | 0.051842 | 0.051842 | 0.0 | 3.94 Comm | 0.043362 | 0.043362 | 0.043362 | 0.0 | 3.29 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.02 Modify | 0.0017469 | 0.0017469 | 0.0017469 | 0.0 | 0.13 Other | | 0.1183 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217714 -326.16211 -326.16211 119.7048 -261.67413 31.674158 589.11437 -326.16211 0 1217800 -326.1641 -326.1641 -5.3344957 -7.3650953 -1.6917558 -6.946636 -326.1641 0 1217900 -326.16411 -326.16411 0.43299305 1.2425583 3.1788466 -3.1224258 -326.16411 0 1218000 -326.16411 -326.16411 -0.044669328 -0.05772858 -0.01163164 -0.064647765 -326.16411 0 1218100 -326.16411 -326.16411 -0.079317874 -0.069457707 -0.081970323 -0.086525592 -326.16411 0 1218200 -326.16411 -326.16411 -9.1686561e-05 0.0001957457 -0.00091630322 0.00044549783 -326.16411 0 1218300 -326.16411 -326.16411 -5.6891876e-06 -1.8416325e-05 -1.6946862e-06 3.0434485e-06 -326.16411 0 1218375 -326.16411 -326.16411 6.4597497e-09 1.3319779e-09 4.3699551e-09 1.3677316e-08 -326.16411 0 Loop time of 0.947861 on 1 procs for 661 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.162111611 -326.164111076 -326.164111076 Force two-norm initial, final = 0.830655 3.28216e-11 Force max component initial, final = 0.735476 1.7074e-11 Final line search alpha, max atom move = 1 1.7074e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79399 | 0.79399 | 0.79399 | 0.0 | 83.77 Neigh | 0.035007 | 0.035007 | 0.035007 | 0.0 | 3.69 Comm | 0.03112 | 0.03112 | 0.03112 | 0.0 | 3.28 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.0012519 | 0.0012519 | 0.0012519 | 0.0 | 0.13 Other | | 0.08632 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218375 -326.10611 -326.10611 101.08142 -168.65388 33.580885 438.31725 -326.10611 0 1218400 -326.10709 -326.10709 13.904819 33.630229 9.1138019 -1.0295731 -326.10709 0 1218500 -326.1072 -326.1072 9.8634288 15.499316 5.1205439 8.9704262 -326.1072 0 1218600 -326.10721 -326.10721 -0.56219396 -0.53525858 -0.70382021 -0.4475031 -326.10721 0 1218700 -326.10721 -326.10721 -0.10441772 -0.14043604 -0.066380882 -0.10643624 -326.10721 0 1218800 -326.10721 -326.10721 0.00016676384 0.0052825225 -0.0058173483 0.0010351173 -326.10721 0 1218806 -326.10721 -326.10721 0.00052744776 -0.00046769408 0.00028204152 0.0017679959 -326.10721 0 Loop time of 0.662541 on 1 procs for 431 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.106106259 -326.10721036 -326.10721036 Force two-norm initial, final = 0.606617 9.56275e-06 Force max component initial, final = 0.547301 2.21149e-06 Final line search alpha, max atom move = 1 2.21149e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52353 | 0.52353 | 0.52353 | 0.0 | 79.02 Neigh | 0.058353 | 0.058353 | 0.058353 | 0.0 | 8.81 Comm | 0.02342 | 0.02342 | 0.02342 | 0.0 | 3.53 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.13 Other | | 0.05625 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218806 -326.07143 -326.07143 63.14877 -101.11301 21.385468 269.17385 -326.07143 0 1218900 -326.07185 -326.07185 4.1987492 0.21349522 4.6874397 7.6953127 -326.07185 0 1219000 -326.07185 -326.07185 0.66577083 3.9944107 -5.0396854 3.0425871 -326.07185 0 1219100 -326.07185 -326.07185 -0.0020900739 0.56280668 -0.1227497 -0.4463272 -326.07185 0 1219200 -326.07185 -326.07185 0.0011475772 0.0008187558 0.001451678 0.0011722979 -326.07185 0 Loop time of 0.566035 on 1 procs for 394 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 = -326.071429396 -326.07185049 -326.07185049 Force two-norm initial, final = 0.371545 6.14013e-06 Force max component initial, final = 0.336146 1.81297e-06 Final line search alpha, max atom move = 1 1.81297e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47291 | 0.47291 | 0.47291 | 0.0 | 83.55 Neigh | 0.022269 | 0.022269 | 0.022269 | 0.0 | 3.93 Comm | 0.018791 | 0.018791 | 0.018791 | 0.0 | 3.32 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.14 Other | | 0.0512 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1219200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219200 -326.05942 -326.05942 -11.39075 -55.147135 -19.074527 40.049411 -326.05942 0 1219300 -326.05948 -326.05948 -0.81466164 0.25293967 -2.1621851 -0.53473944 -326.05948 0 1219400 -326.05948 -326.05948 -0.066521194 -0.077176288 -0.048518257 -0.073869038 -326.05948 0 1219500 -326.05948 -326.05948 -0.0011748749 0.12354242 -0.10439272 -0.022674323 -326.05948 0 1219600 -326.05948 -326.05948 -0.00012974437 -0.00069687685 0.0020929888 -0.001785345 -326.05948 0 1219689 -326.05948 -326.05948 1.1950825e-07 1.0225746e-07 1.0082773e-07 1.5543958e-07 -326.05948 0 Loop time of 0.692711 on 1 procs for 489 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.05941507 -326.059477707 -326.059477707 Force two-norm initial, final = 0.0947251 3.30805e-10 Force max component initial, final = 0.0688739 1.94126e-10 Final line search alpha, max atom move = 1 1.94126e-10 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58653 | 0.58653 | 0.58653 | 0.0 | 84.67 Neigh | 0.018702 | 0.018702 | 0.018702 | 0.0 | 2.70 Comm | 0.022636 | 0.022636 | 0.022636 | 0.0 | 3.27 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.14 Other | | 0.06379 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 1219689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219689 -326.07036 -326.07036 -52.292867 14.592022 -33.609266 -137.86136 -326.07036 0 1219700 -326.07043 -326.07043 2.7192942 5.4206546 2.4134576 0.32377047 -326.07043 0 1219800 -326.07045 -326.07045 0.46621245 1.7832519 1.6225961 -2.0072107 -326.07045 0 1219900 -326.07045 -326.07045 0.4259731 0.39329318 0.43450527 0.45012084 -326.07045 0 1220000 -326.07045 -326.07045 0.020223345 -0.42949148 0.18556734 0.30459418 -326.07045 0 1220100 -326.07045 -326.07045 0.060119277 0.048935349 0.083568472 0.047854008 -326.07045 0 1220200 -326.07045 -326.07045 0.00073898954 0.00096112748 0.00041192736 0.00084391378 -326.07045 0 1220300 -326.07045 -326.07045 1.817015e-06 1.411721e-05 1.573609e-05 -2.4402254e-05 -326.07045 0 1220331 -326.07045 -326.07045 -4.5529616e-08 -3.4688106e-08 1.001435e-07 -2.0204424e-07 -326.07045 0 Loop time of 0.905349 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.070364405 -326.070448815 -326.070448815 Force two-norm initial, final = 0.181964 1.11557e-09 Force max component initial, final = 0.172176 2.86982e-10 Final line search alpha, max atom move = 1 2.86982e-10 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76766 | 0.76766 | 0.76766 | 0.0 | 84.79 Neigh | 0.023641 | 0.023641 | 0.023641 | 0.0 | 2.61 Comm | 0.029454 | 0.029454 | 0.029454 | 0.0 | 3.25 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.0012493 | 0.0012493 | 0.0012493 | 0.0 | 0.14 Other | | 0.08316 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 1220331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220331 -326.10393 -326.10393 -24.091542 146.57115 -11.675828 -207.16995 -326.10393 0 1220400 -326.10425 -326.10425 2.5235359 3.4057853 -2.9917103 7.1565328 -326.10425 0 1220500 -326.10425 -326.10425 0.95441598 1.0831775 1.5260553 0.25401506 -326.10425 0 1220600 -326.10425 -326.10425 0.85386835 0.95398972 0.28565019 1.3219652 -326.10425 0 1220700 -326.10425 -326.10425 -0.52855544 -1.2304185 -0.62156097 0.26631313 -326.10425 0 1220800 -326.10425 -326.10425 -0.0024712839 -0.0074819999 0.014921875 -0.014853727 -326.10425 0 1220852 -326.10425 -326.10425 -0.0051948017 -0.0056216461 -0.0065349272 -0.0034278316 -326.10425 0 Loop time of 0.761536 on 1 procs for 521 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 = -326.103927472 -326.104252671 -326.104252671 Force two-norm initial, final = 0.328382 1.17059e-05 Force max component initial, final = 0.258719 8.16089e-06 Final line search alpha, max atom move = 1 8.16089e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62461 | 0.62461 | 0.62461 | 0.0 | 82.02 Neigh | 0.041689 | 0.041689 | 0.041689 | 0.0 | 5.47 Comm | 0.026051 | 0.026051 | 0.026051 | 0.0 | 3.42 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.13 Other | | 0.06801 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220852 -326.15951 -326.15951 -62.165742 208.63236 -23.902543 -371.22704 -326.15951 0 1220900 -326.16049 -326.16049 -2.2246863 -0.97018164 12.86074 -18.564618 -326.16049 0 1221000 -326.16054 -326.16054 1.037201 1.5777729 1.2651288 0.26870121 -326.16054 0 1221100 -326.16054 -326.16054 -0.027313149 0.35261769 -1.4269702 0.99241303 -326.16054 0 1221200 -326.16054 -326.16054 -0.23132002 -0.57963345 -0.11124313 -0.0030834836 -326.16054 0 1221300 -326.16054 -326.16054 0.027462468 0.11886021 -0.18589213 0.14941932 -326.16054 0 1221400 -326.16054 -326.16054 -0.0025190845 -0.03007738 0.016850396 0.0056697304 -326.16054 0 1221500 -326.16054 -326.16054 -0.0001089409 -0.022296919 0.012074849 0.009895248 -326.16054 0 1221600 -326.16054 -326.16054 -0.0020481156 0.0011523122 -0.0055448193 -0.0017518396 -326.16054 0 1221665 -326.16054 -326.16054 -9.087801e-06 -0.00016900207 0.00014848289 -6.7442189e-06 -326.16054 0 Loop time of 1.16056 on 1 procs for 813 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 = -326.159508507 -326.160536049 -326.160536049 Force two-norm initial, final = 0.550849 3.32142e-07 Force max component initial, final = 0.463578 2.10999e-07 Final line search alpha, max atom move = 1 2.10999e-07 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9734 | 0.9734 | 0.9734 | 0.0 | 83.87 Neigh | 0.042429 | 0.042429 | 0.042429 | 0.0 | 3.66 Comm | 0.038126 | 0.038126 | 0.038126 | 0.0 | 3.29 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0015743 | 0.0015743 | 0.0015743 | 0.0 | 0.14 Other | | 0.1048 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 1221665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221665 -326.2362 -326.2362 -80.535261 295.08025 -21.936661 -514.74937 -326.2362 0 1221700 -326.23788 -326.23788 -4.3766433 15.72638 16.562889 -45.419199 -326.23788 0 1221800 -326.23798 -326.23798 -2.3625691 -4.681219 3.2502263 -5.6567146 -326.23798 0 1221900 -326.23798 -326.23798 -0.057123133 0.61779331 -0.2134559 -0.57570681 -326.23798 0 1222000 -326.23798 -326.23798 0.043790444 0.23892718 -0.039804972 -0.067750873 -326.23798 0 1222100 -326.23798 -326.23798 -0.0062560545 0.0026101662 -0.011390174 -0.0099881555 -326.23798 0 1222200 -326.23798 -326.23798 0.0015784498 -0.00050788311 0.004500674 0.0007425584 -326.23798 0 1222284 -326.23798 -326.23798 -6.8221452e-06 -9.2756809e-05 0.00011106261 -3.8772238e-05 -326.23798 0 Loop time of 0.887 on 1 procs for 619 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.236195053 -326.23798465 -326.23798465 Force two-norm initial, final = 0.764974 8.69543e-07 Force max component initial, final = 0.642721 2.81098e-07 Final line search alpha, max atom move = 1 2.81098e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73765 | 0.73765 | 0.73765 | 0.0 | 83.16 Neigh | 0.038774 | 0.038774 | 0.038774 | 0.0 | 4.37 Comm | 0.029536 | 0.029536 | 0.029536 | 0.0 | 3.33 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.0011616 | 0.0011616 | 0.0011616 | 0.0 | 0.13 Other | | 0.07974 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222284 -326.33126 -326.33126 -144.24379 298.97677 -40.921639 -690.78649 -326.33126 0 1222300 -326.33373 -326.33373 -3.5529395 41.696475 130.44747 -182.80277 -326.33373 0 1222400 -326.33422 -326.33422 -17.719689 -11.806399 -23.586692 -17.765976 -326.33422 0 1222500 -326.33423 -326.33423 -0.022818357 -1.5363916 0.7045815 0.76335499 -326.33423 0 1222600 -326.33423 -326.33423 0.85817016 -0.50126609 1.6540584 1.4217182 -326.33423 0 1222700 -326.33423 -326.33423 0.12885887 0.42183743 -0.15041396 0.11515315 -326.33423 0 1222800 -326.33423 -326.33423 0.0003210154 -0.00012169873 0.00075182306 0.00033292185 -326.33423 0 1222900 -326.33423 -326.33423 2.2024e-05 -9.3289407e-05 0.00012845568 3.0905726e-05 -326.33423 0 1223000 -326.33423 -326.33423 2.6724385e-07 1.5223381e-06 7.5628228e-07 -1.4768888e-06 -326.33423 0 1223100 -326.33423 -326.33423 1.7257233e-08 2.2297656e-08 1.8378967e-08 1.1095076e-08 -326.33423 0 1223137 -326.33423 -326.33423 8.454916e-09 1.4186809e-08 4.2740551e-09 6.9038842e-09 -326.33423 0 Loop time of 1.22925 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.331257409 -326.33423133 -326.33423133 Force two-norm initial, final = 0.970543 2.20057e-11 Force max component initial, final = 0.862416 1.7705e-11 Final line search alpha, max atom move = 1 1.7705e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.016 | 1.016 | 1.016 | 0.0 | 82.66 Neigh | 0.060301 | 0.060301 | 0.060301 | 0.0 | 4.91 Comm | 0.041208 | 0.041208 | 0.041208 | 0.0 | 3.35 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.02 Modify | 0.0016031 | 0.0016031 | 0.0016031 | 0.0 | 0.13 Other | | 0.1099 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 87 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223137 -326.44111 -326.44111 -182.98728 304.58936 -59.153796 -794.39741 -326.44111 0 1223200 -326.44503 -326.44503 1.403142 26.469081 -5.601538 -16.658117 -326.44503 0 1223300 -326.44513 -326.44513 5.7606202 18.126875 2.5354214 -3.3804357 -326.44513 0 1223400 -326.44513 -326.44513 -1.06174 0.30941646 -3.1563848 -0.33825177 -326.44513 0 1223500 -326.44513 -326.44513 0.010488398 0.010194785 -0.31359088 0.33486129 -326.44513 0 1223600 -326.44513 -326.44513 -0.010876633 -0.010426947 -0.0041930493 -0.018009903 -326.44513 0 1223700 -326.44513 -326.44513 -1.1974465e-05 -2.2827551e-05 2.4011489e-05 -3.7107333e-05 -326.44513 0 1223760 -326.44513 -326.44513 -1.9239675e-05 -1.8366915e-06 -4.3660727e-05 -1.2221608e-05 -326.44513 0 Loop time of 0.936898 on 1 procs for 623 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 = -326.441114232 -326.445129443 -326.445129443 Force two-norm initial, final = 1.09945 6.05436e-08 Force max component initial, final = 0.991574 5.44894e-08 Final line search alpha, max atom move = 1 5.44894e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74872 | 0.74872 | 0.74872 | 0.0 | 79.91 Neigh | 0.072681 | 0.072681 | 0.072681 | 0.0 | 7.76 Comm | 0.032976 | 0.032976 | 0.032976 | 0.0 | 3.52 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.0012331 | 0.0012331 | 0.0012331 | 0.0 | 0.13 Other | | 0.08111 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 105 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223760 -326.5615 -326.5615 -163.50756 375.23603 -58.424453 -807.33425 -326.5615 0 1223800 -326.56581 -326.56581 -81.187296 -82.991385 -27.61495 -132.95555 -326.56581 0 1223900 -326.566 -326.566 11.923393 21.045345 10.833326 3.8915065 -326.566 0 1224000 -326.56601 -326.56601 -2.4463893 -1.2073318 -3.429078 -2.7027582 -326.56601 0 1224100 -326.56601 -326.56601 -1.3570241 -0.3215588 -1.649098 -2.1004155 -326.56601 0 1224200 -326.56601 -326.56601 0.2788144 0.23828085 0.1716261 0.42653624 -326.56601 0 1224300 -326.56601 -326.56601 0.14254634 0.19809848 0.16208631 0.067454221 -326.56601 0 1224400 -326.56601 -326.56601 0.073865315 0.090828144 -0.033068393 0.16383619 -326.56601 0 1224500 -326.56601 -326.56601 -0.00041376233 -0.0052413118 -0.0058489116 0.0098489365 -326.56601 0 1224600 -326.56601 -326.56601 -0.00015767448 8.8093696e-07 -0.00030291832 -0.00017098604 -326.56601 0 1224700 -326.56601 -326.56601 4.7890722e-08 -1.1988961e-06 -1.1450581e-06 2.4876264e-06 -326.56601 0 1224800 -326.56601 -326.56601 -7.2581078e-08 -7.2443868e-08 2.2582539e-07 -3.7112475e-07 -326.56601 0 1224900 -326.56601 -326.56601 -5.4985666e-10 -3.1974622e-09 -1.7470988e-09 3.294991e-09 -326.56601 0 1224904 -326.56601 -326.56601 -1.9215729e-09 -2.658979e-09 -1.3055495e-09 -1.8001902e-09 -326.56601 0 Loop time of 1.65571 on 1 procs for 1144 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.561504121 -326.566010265 -326.566010265 Force two-norm initial, final = 1.15165 5.56406e-12 Force max component initial, final = 1.00748 3.31661e-12 Final line search alpha, max atom move = 1 3.31661e-12 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3651 | 1.3651 | 1.3651 | 0.0 | 82.45 Neigh | 0.084546 | 0.084546 | 0.084546 | 0.0 | 5.11 Comm | 0.05585 | 0.05585 | 0.05585 | 0.0 | 3.37 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.02 Modify | 0.002183 | 0.002183 | 0.002183 | 0.0 | 0.13 Other | | 0.1477 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 122 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224904 -326.6858 -326.6858 -167.39328 375.43774 -53.652139 -823.96545 -326.6858 0 1225000 -326.69097 -326.69097 14.110245 25.110431 -6.2220641 23.442369 -326.69097 0 1225100 -326.69104 -326.69104 0.65873038 3.3072193 3.1127419 -4.4437701 -326.69104 0 1225200 -326.69104 -326.69104 1.63599 1.5065134 1.9118838 1.4895729 -326.69104 0 1225300 -326.69104 -326.69104 0.89426795 0.72673177 0.57259648 1.3834756 -326.69104 0 1225400 -326.69104 -326.69104 0.25319576 1.0247673 0.16449797 -0.42967796 -326.69104 0 1225500 -326.69104 -326.69104 0.27804609 -0.2665422 0.41580043 0.68488003 -326.69104 0 1225600 -326.69104 -326.69104 -0.15437499 0.048030733 -0.21441 -0.29674569 -326.69104 0 1225700 -326.69104 -326.69104 -0.0069191507 -0.0047212511 -0.0074938712 -0.0085423299 -326.69104 0 1225800 -326.69104 -326.69104 -1.9064893e-06 1.1194826e-06 2.3574621e-07 -7.0746966e-06 -326.69104 0 1225900 -326.69104 -326.69104 -6.0344542e-07 -8.8312321e-07 -2.6928537e-07 -6.5792768e-07 -326.69104 0 1226000 -326.69104 -326.69104 3.0774332e-10 2.1054285e-09 -7.3187804e-09 6.1365819e-09 -326.69104 0 1226048 -326.69104 -326.69104 -8.581568e-11 3.0746052e-10 5.8770013e-10 -1.1526077e-09 -326.69104 0 Loop time of 1.67645 on 1 procs for 1144 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.685797733 -326.691042725 -326.691042725 Force two-norm initial, final = 1.1714 2.98293e-12 Force max component initial, final = 1.02801 1.43822e-12 Final line search alpha, max atom move = 1 1.43822e-12 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3626 | 1.3626 | 1.3626 | 0.0 | 81.28 Neigh | 0.10368 | 0.10368 | 0.10368 | 0.0 | 6.18 Comm | 0.057505 | 0.057505 | 0.057505 | 0.0 | 3.43 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.02 Modify | 0.0021949 | 0.0021949 | 0.0021949 | 0.0 | 0.13 Other | | 0.1502 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 150 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226048 -326.80792 -326.80792 -228.61815 250.50764 -45.322458 -891.03962 -326.80792 0 1226100 -326.81283 -326.81283 18.07949 60.168274 77.398189 -83.327994 -326.81283 0 1226200 -326.813 -326.813 0.048809725 10.266923 -2.940341 -7.1801524 -326.813 0 1226300 -326.81301 -326.81301 1.4214457 3.0635935 1.2781519 -0.077408372 -326.81301 0 1226400 -326.81301 -326.81301 0.74253504 3.3626885 2.8690902 -4.0041736 -326.81301 0 1226500 -326.81301 -326.81301 -0.16497684 0.018536018 -0.57352687 0.060060317 -326.81301 0 1226600 -326.81301 -326.81301 -0.029820854 -0.17676856 0.11407375 -0.026767749 -326.81301 0 1226700 -326.81301 -326.81301 -0.082806524 -0.16928867 -0.061864051 -0.017266853 -326.81301 0 1226800 -326.81301 -326.81301 0.0071295544 0.011875148 0.0066884919 0.0028250231 -326.81301 0 1226900 -326.81301 -326.81301 0.00022257804 0.00013806724 0.00037885344 0.00015081346 -326.81301 0 1226903 -326.81301 -326.81301 -0.0003661606 -0.00045266105 -0.00024908619 -0.00039673458 -326.81301 0 Loop time of 1.2506 on 1 procs for 855 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.807918221 -326.813009883 -326.813009883 Force two-norm initial, final = 1.1946 9.61356e-07 Force max component initial, final = 1.11137 5.64315e-07 Final line search alpha, max atom move = 1 5.64315e-07 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0161 | 1.0161 | 1.0161 | 0.0 | 81.25 Neigh | 0.079164 | 0.079164 | 0.079164 | 0.0 | 6.33 Comm | 0.043081 | 0.043081 | 0.043081 | 0.0 | 3.44 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.0016272 | 0.0016272 | 0.0016272 | 0.0 | 0.13 Other | | 0.1104 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226903 -326.91764 -326.91764 -257.56855 123.91044 -84.013885 -812.60221 -326.91764 0 1227000 -326.92185 -326.92185 0.28476171 12.681362 -15.892132 4.0650543 -326.92185 0 1227100 -326.92192 -326.92192 -2.4945306 -2.9360764 -3.5962183 -0.95129706 -326.92192 0 1227200 -326.92192 -326.92192 1.7427675 0.39034301 5.1514711 -0.31351169 -326.92192 0 1227300 -326.92192 -326.92192 -0.074410607 0.08416761 -0.28085719 -0.026542243 -326.92192 0 1227400 -326.92192 -326.92192 0.04313111 0.077361587 0.063338981 -0.011307237 -326.92192 0 1227500 -326.92192 -326.92192 -0.010261147 -0.012226874 -0.0093933524 -0.0091632145 -326.92192 0 1227552 -326.92192 -326.92192 -0.0025850488 -0.0017973251 -0.0029940275 -0.0029637939 -326.92192 0 Loop time of 0.964669 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.917640913 -326.921918323 -326.921918323 Force two-norm initial, final = 1.06677 7.75977e-06 Force max component initial, final = 1.01326 3.73261e-06 Final line search alpha, max atom move = 1 3.73261e-06 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77169 | 0.77169 | 0.77169 | 0.0 | 80.00 Neigh | 0.073981 | 0.073981 | 0.073981 | 0.0 | 7.67 Comm | 0.033793 | 0.033793 | 0.033793 | 0.0 | 3.50 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.0012224 | 0.0012224 | 0.0012224 | 0.0 | 0.13 Other | | 0.08382 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 108 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227552 -327.0056 -327.0056 -137.87109 167.64216 0.46753458 -581.72297 -327.0056 0 1227600 -327.00786 -327.00786 5.2008823 -15.667916 -7.7478681 39.018431 -327.00786 0 1227700 -327.00797 -327.00797 0.9050182 -23.698302 17.800043 8.6133128 -327.00797 0 1227800 -327.00797 -327.00797 -1.5775954 -1.0393589 -2.1041069 -1.5893205 -327.00797 0 1227900 -327.00797 -327.00797 0.016829406 -0.16705306 -0.19380147 0.41134275 -327.00797 0 1228000 -327.00797 -327.00797 0.015027525 0.032688444 -0.0066578033 0.019051934 -327.00797 0 1228075 -327.00797 -327.00797 -0.0030122683 0.0025350783 -0.0035789451 -0.007992938 -327.00797 0 Loop time of 0.7757 on 1 procs for 523 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.005600659 -327.007973986 -327.007973986 Force two-norm initial, final = 0.783372 1.1792e-05 Force max component initial, final = 0.725163 9.96504e-06 Final line search alpha, max atom move = 1 9.96504e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62112 | 0.62112 | 0.62112 | 0.0 | 80.07 Neigh | 0.058693 | 0.058693 | 0.058693 | 0.0 | 7.57 Comm | 0.027237 | 0.027237 | 0.027237 | 0.0 | 3.51 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.13 Other | | 0.06753 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228075 -327.06083 -327.06083 -70.500317 67.7507 109.15864 -388.41028 -327.06083 0 1228100 -327.06162 -327.06162 50.697848 49.861147 0.31736726 101.91503 -327.06162 0 1228200 -327.06178 -327.06178 1.0564688 2.9311906 -3.9051073 4.143323 -327.06178 0 1228300 -327.06179 -327.06179 -0.34764056 -0.57319745 -0.57700326 0.10727902 -327.06179 0 1228400 -327.06179 -327.06179 -0.057755441 -0.70730925 0.34167331 0.19236961 -327.06179 0 1228500 -327.06179 -327.06179 0.074619707 -0.051366135 0.16703882 0.10818644 -327.06179 0 1228600 -327.06179 -327.06179 -0.023161972 -0.021905908 -0.002787428 -0.044792579 -327.06179 0 1228700 -327.06179 -327.06179 -0.0027929009 -0.0097362218 0.0070774379 -0.0057199188 -327.06179 0 1228800 -327.06179 -327.06179 0.00042702552 -0.0031299797 0.0025778501 0.0018332062 -327.06179 0 1228900 -327.06179 -327.06179 -5.2622207e-07 -2.9996168e-08 -1.0480078e-06 -5.006622e-07 -327.06179 0 1229000 -327.06179 -327.06179 -4.3662566e-09 -6.9521705e-09 -9.2061773e-09 3.0595779e-09 -327.06179 0 1229054 -327.06179 -327.06179 -9.1121258e-09 -2.5735377e-09 5.1060131e-09 -2.9868853e-08 -327.06179 0 Loop time of 1.42322 on 1 procs for 979 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.060833503 -327.061794577 -327.061794577 Force two-norm initial, final = 0.525886 3.9897e-11 Force max component initial, final = 0.484108 3.72316e-11 Final line search alpha, max atom move = 1 3.72316e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.169 | 1.169 | 1.169 | 0.0 | 82.14 Neigh | 0.076037 | 0.076037 | 0.076037 | 0.0 | 5.34 Comm | 0.048496 | 0.048496 | 0.048496 | 0.0 | 3.41 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.02 Modify | 0.0019059 | 0.0019059 | 0.0019059 | 0.0 | 0.13 Other | | 0.1275 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229054 -327.07715 -327.07715 -60.56371 -124.3192 89.953899 -147.32583 -327.07715 0 1229100 -327.07731 -327.07731 -2.1760622 -10.217259 4.2426159 -0.5535438 -327.07731 0 1229200 -327.07732 -327.07732 -0.70727333 -0.61816482 -0.70061789 -0.80303728 -327.07732 0 1229300 -327.07733 -327.07733 -0.93174432 -1.6789676 -0.35869688 -0.75756847 -327.07733 0 1229400 -327.07733 -327.07733 -0.086333394 0.30044716 -0.4915299 -0.067917441 -327.07733 0 1229500 -327.07733 -327.07733 0.027450779 0.053565658 0.015011991 0.01377469 -327.07733 0 1229600 -327.07733 -327.07733 0.0063307747 0.0030855449 0.0068741781 0.0090326011 -327.07733 0 1229700 -327.07733 -327.07733 0.00014902479 0.0001272641 -0.00028709832 0.00060690859 -327.07733 0 1229703 -327.07733 -327.07733 -0.00028427256 -0.00095024927 0.00023915545 -0.00014172386 -327.07733 0 Loop time of 0.915984 on 1 procs for 649 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.077153779 -327.077325526 -327.077325526 Force two-norm initial, final = 0.269533 1.24259e-06 Force max component initial, final = 0.183607 1.18427e-06 Final line search alpha, max atom move = 1 1.18427e-06 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77219 | 0.77219 | 0.77219 | 0.0 | 84.30 Neigh | 0.028706 | 0.028706 | 0.028706 | 0.0 | 3.13 Comm | 0.030085 | 0.030085 | 0.030085 | 0.0 | 3.28 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0012364 | 0.0012364 | 0.0012364 | 0.0 | 0.13 Other | | 0.08356 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 42 Dangerous builds = 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 : 1229703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229703 -327.05387 -327.05387 18.796642 -196.54105 89.783389 163.14758 -327.05387 0 1229800 -327.05412 -327.05412 2.288104 0.07138286 2.9735169 3.8194123 -327.05412 0 1229900 -327.05412 -327.05412 -0.61811252 -0.68870621 -0.15305407 -1.0125773 -327.05412 0 1230000 -327.05412 -327.05412 -0.29501077 -0.34216951 0.2398661 -0.7827289 -327.05412 0 1230100 -327.05412 -327.05412 -0.027997818 -0.076887717 0.11765648 -0.12476221 -327.05412 0 1230200 -327.05412 -327.05412 -0.014520012 -0.015899237 -0.0096342054 -0.018026593 -327.05412 0 1230226 -327.05412 -327.05412 -0.029730258 -0.0049103166 -0.069134942 -0.015145514 -327.05412 0 Loop time of 0.746697 on 1 procs for 523 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 = -327.053870248 -327.054123869 -327.054123869 Force two-norm initial, final = 0.344085 0.000100612 Force max component initial, final = 0.244927 8.61494e-05 Final line search alpha, max atom move = 1 8.61494e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62766 | 0.62766 | 0.62766 | 0.0 | 84.06 Neigh | 0.026139 | 0.026139 | 0.026139 | 0.0 | 3.50 Comm | 0.02448 | 0.02448 | 0.02448 | 0.0 | 3.28 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.13 Other | | 0.06725 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 38 Dangerous builds = 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 : 1230226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230226 -326.99461 -326.99461 128.45766 -167.85343 124.59376 428.63264 -326.99461 0 1230300 -326.99586 -326.99586 -2.9815245 -10.154961 -2.3126303 3.5230176 -326.99586 0 1230400 -326.99589 -326.99589 0.703692 -0.24611012 0.38508304 1.9721031 -326.99589 0 1230500 -326.99589 -326.99589 -0.036955313 -0.061140382 0.053248476 -0.10297403 -326.99589 0 1230600 -326.99589 -326.99589 0.036350301 -0.27719216 -0.011704097 0.39794716 -326.99589 0 1230676 -326.99589 -326.99589 0.0035935753 0.053028203 -0.03936886 -0.0028786176 -326.99589 0 Loop time of 0.671645 on 1 procs for 450 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.994611613 -326.995887212 -326.995887212 Force two-norm initial, final = 0.614998 8.27021e-05 Force max component initial, final = 0.534168 6.61039e-05 Final line search alpha, max atom move = 1 6.61039e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5371 | 0.5371 | 0.5371 | 0.0 | 79.97 Neigh | 0.051858 | 0.051858 | 0.051858 | 0.0 | 7.72 Comm | 0.023471 | 0.023471 | 0.023471 | 0.0 | 3.49 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.13 Other | | 0.05824 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 75 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230676 -326.90864 -326.90864 174.45009 -331.07264 195.78853 658.63438 -326.90864 0 1230700 -326.91108 -326.91108 59.799053 -38.358023 103.7645 113.99068 -326.91108 0 1230800 -326.91137 -326.91137 -0.97381558 -1.1925393 -1.8207975 0.091890009 -326.91137 0 1230900 -326.91137 -326.91137 -0.25712058 0.35195087 0.40025899 -1.5235716 -326.91137 0 1231000 -326.91137 -326.91137 -0.097470774 -0.05184125 -0.20823836 -0.032332711 -326.91137 0 1231100 -326.91137 -326.91137 -0.0040054392 -0.0065131982 -0.0084498593 0.0029467398 -326.91137 0 1231103 -326.91137 -326.91137 0.00010508674 -0.0031329954 0.0028289913 0.00061926426 -326.91137 0 Loop time of 0.635752 on 1 procs for 427 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 = -326.908638153 -326.91137375 -326.91137375 Force two-norm initial, final = 0.97726 5.46085e-06 Force max component initial, final = 0.82091 3.9067e-06 Final line search alpha, max atom move = 1 3.9067e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50992 | 0.50992 | 0.50992 | 0.0 | 80.21 Neigh | 0.047404 | 0.047404 | 0.047404 | 0.0 | 7.46 Comm | 0.022221 | 0.022221 | 0.022221 | 0.0 | 3.50 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.13 Other | | 0.05526 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 1231103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231103 -326.80671 -326.80671 221.53183 -352.92987 228.4338 789.09155 -326.80671 0 1231200 -326.81053 -326.81053 -15.924675 -33.189416 9.0176091 -23.602217 -326.81053 0 1231300 -326.81055 -326.81055 0.054702814 0.083692768 0.084199305 -0.0037836322 -326.81055 0 1231400 -326.81055 -326.81055 -0.083372714 0.15411424 0.081923555 -0.48615594 -326.81055 0 1231500 -326.81055 -326.81055 -0.063848835 -0.064790842 -0.056502678 -0.070252986 -326.81055 0 1231600 -326.81055 -326.81055 -7.0179304e-05 8.0285023e-05 6.3140927e-05 -0.00035396386 -326.81055 0 1231700 -326.81055 -326.81055 7.4641986e-06 2.1152842e-05 4.93789e-06 -3.6981364e-06 -326.81055 0 1231792 -326.81055 -326.81055 -8.8246604e-07 -1.6314849e-07 5.3093575e-08 -2.5373432e-06 -326.81055 0 Loop time of 1.00121 on 1 procs for 689 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 = -326.806713935 -326.81054675 -326.81054675 Force two-norm initial, final = 1.14705 3.63743e-09 Force max component initial, final = 0.983693 3.16282e-09 Final line search alpha, max atom move = 1 3.16282e-09 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8229 | 0.8229 | 0.8229 | 0.0 | 82.19 Neigh | 0.054214 | 0.054214 | 0.054214 | 0.0 | 5.41 Comm | 0.033798 | 0.033798 | 0.033798 | 0.0 | 3.38 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.0012996 | 0.0012996 | 0.0012996 | 0.0 | 0.13 Other | | 0.08884 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231792 -326.88286 -326.88286 -172.40361 -22.927589 64.223258 -558.50651 -326.88286 0 1231800 -326.88435 -326.88435 46.656962 98.428811 56.706425 -15.164349 -326.88435 0 1231900 -326.885 -326.885 -7.2151401 -0.24436352 -21.845274 0.4442174 -326.885 0 1232000 -326.88502 -326.88502 -0.083692627 0.37209267 -0.25181735 -0.3713532 -326.88502 0 1232100 -326.88502 -326.88502 -0.16488091 0.20361824 0.0054442449 -0.70370521 -326.88502 0 1232200 -326.88502 -326.88502 -0.13042137 -0.35057988 0.32307529 -0.36375952 -326.88502 0 1232300 -326.88502 -326.88502 -0.021084143 -0.03256075 -0.023153214 -0.007538466 -326.88502 0 1232400 -326.88502 -326.88502 -0.0030671382 0.0081880076 -0.0021981123 -0.01519131 -326.88502 0 1232500 -326.88502 -326.88502 -4.6667984e-06 -7.9357497e-05 0.00022161801 -0.00015626091 -326.88502 0 1232600 -326.88502 -326.88502 7.5365565e-09 9.0507739e-09 4.503218e-09 9.0556777e-09 -326.88502 0 1232633 -326.88502 -326.88502 -6.598371e-09 -1.0104299e-08 -5.5459948e-09 -4.1448196e-09 -326.88502 0 Loop time of 1.22268 on 1 procs for 841 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 = -326.882864336 -326.885017863 -326.885017863 Force two-norm initial, final = 0.725816 2.2202e-11 Force max component initial, final = 0.696421 1.25963e-11 Final line search alpha, max atom move = 1 1.25963e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0069 | 1.0069 | 1.0069 | 0.0 | 82.35 Neigh | 0.064172 | 0.064172 | 0.064172 | 0.0 | 5.25 Comm | 0.041215 | 0.041215 | 0.041215 | 0.0 | 3.37 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.02 Modify | 0.0016441 | 0.0016441 | 0.0016441 | 0.0 | 0.13 Other | | 0.1085 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232633 -326.78151 -326.78151 237.88145 -358.21021 285.86606 785.9885 -326.78151 0 1232700 -326.78515 -326.78515 -30.047839 -62.003897 -14.997514 -13.142106 -326.78515 0 1232800 -326.78526 -326.78526 0.01103737 -0.078712012 -0.6606629 0.77248702 -326.78526 0 1232900 -326.78526 -326.78526 -0.5639212 -0.7580122 -0.80412051 -0.12963089 -326.78526 0 1233000 -326.78526 -326.78526 0.0068969504 0.0068153852 -0.017122533 0.030997999 -326.78526 0 1233100 -326.78526 -326.78526 0.00033599276 0.0096057408 0.0025088917 -0.011106654 -326.78526 0 1233109 -326.78526 -326.78526 0.040756039 0.012122821 0.06000893 0.050136365 -326.78526 0 Loop time of 0.697882 on 1 procs for 476 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 = -326.781508058 -326.785256802 -326.785256802 Force two-norm initial, final = 1.16561 0.000102162 Force max component initial, final = 0.979837 7.48135e-05 Final line search alpha, max atom move = 1 7.48135e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56932 | 0.56932 | 0.56932 | 0.0 | 81.58 Neigh | 0.041791 | 0.041791 | 0.041791 | 0.0 | 5.99 Comm | 0.02391 | 0.02391 | 0.02391 | 0.0 | 3.43 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.13 Other | | 0.06177 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 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 : 1233109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233109 -326.68268 -326.68268 237.85654 -353.70605 242.97992 824.29576 -326.68268 0 1233200 -326.68642 -326.68642 2.0961999 1.3993086 6.8814686 -1.9921775 -326.68642 0 1233300 -326.6865 -326.6865 0.11742315 -0.32911602 -1.8901585 2.571544 -326.6865 0 1233400 -326.6865 -326.6865 0.01349957 -0.35841309 -0.039365075 0.43827688 -326.6865 0 1233500 -326.6865 -326.6865 0.10451075 0.025339955 0.13439351 0.15379879 -326.6865 0 1233600 -326.6865 -326.6865 0.00091859172 -0.0023647505 0.0008079608 0.0043125648 -326.6865 0 1233700 -326.6865 -326.6865 0.00012656794 7.2144195e-05 0.00011966146 0.00018789817 -326.6865 0 1233800 -326.6865 -326.6865 1.9966056e-06 2.4539619e-06 3.1066971e-06 4.2915786e-07 -326.6865 0 1233823 -326.6865 -326.6865 1.1365653e-06 3.0554545e-07 1.6923546e-06 1.4117959e-06 -326.6865 0 Loop time of 1.06033 on 1 procs for 714 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.682677907 -326.686500166 -326.686500166 Force two-norm initial, final = 1.18933 2.78494e-09 Force max component initial, final = 1.02786 2.1105e-09 Final line search alpha, max atom move = 1 2.1105e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8594 | 0.8594 | 0.8594 | 0.0 | 81.05 Neigh | 0.069523 | 0.069523 | 0.069523 | 0.0 | 6.56 Comm | 0.036457 | 0.036457 | 0.036457 | 0.0 | 3.44 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 0.13 Other | | 0.09336 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233823 -326.59242 -326.59242 191.32601 -317.14886 169.83269 721.2942 -326.59242 0 1233900 -326.59544 -326.59544 -3.5324274 -1.581046 -0.14460311 -8.8716331 -326.59544 0 1234000 -326.59546 -326.59546 -0.36779862 2.4614128 1.1494739 -4.7142826 -326.59546 0 1234100 -326.59547 -326.59547 1.2235892 3.9711339 0.72414403 -1.0245103 -326.59547 0 1234200 -326.59547 -326.59547 -3.6978347 -7.1116061 -1.2652835 -2.7166144 -326.59547 0 1234300 -326.59547 -326.59547 0.0054994817 -0.039814574 -0.250383 0.30669602 -326.59547 0 1234400 -326.59547 -326.59547 -0.005032224 -0.0057469389 0.00043323031 -0.0097829633 -326.59547 0 1234500 -326.59547 -326.59547 0.00049809344 0.00097233712 0.00050258725 1.9355931e-05 -326.59547 0 1234526 -326.59547 -326.59547 -5.4939599e-06 -3.4756134e-05 2.5106385e-06 1.5763616e-05 -326.59547 0 Loop time of 1.01715 on 1 procs for 703 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.592422692 -326.595466687 -326.595466687 Force two-norm initial, final = 1.03432 7.19322e-08 Force max component initial, final = 0.899655 4.33687e-08 Final line search alpha, max atom move = 1 4.33687e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84743 | 0.84743 | 0.84743 | 0.0 | 83.31 Neigh | 0.042472 | 0.042472 | 0.042472 | 0.0 | 4.18 Comm | 0.033931 | 0.033931 | 0.033931 | 0.0 | 3.34 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.0013471 | 0.0013471 | 0.0013471 | 0.0 | 0.13 Other | | 0.09176 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234526 -326.51471 -326.51471 136.6526 -289.15117 119.62616 579.48279 -326.51471 0 1234600 -326.51675 -326.51675 -36.288233 -12.315654 -61.916452 -34.632594 -326.51675 0 1234700 -326.51678 -326.51678 -0.9074624 2.006957 -1.2931322 -3.436212 -326.51678 0 1234800 -326.51678 -326.51678 -0.10833256 -0.74853483 -0.20820959 0.63174676 -326.51678 0 1234900 -326.51678 -326.51678 0.028295514 -0.077105009 0.09707334 0.06491821 -326.51678 0 1235000 -326.51678 -326.51678 0.0051038152 0.021733892 0.0039161143 -0.010338561 -326.51678 0 1235071 -326.51678 -326.51678 -0.0093560939 -0.016995495 0.0034026689 -0.014475455 -326.51678 0 Loop time of 0.789303 on 1 procs for 545 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.514712066 -326.516779609 -326.516779609 Force two-norm initial, final = 0.846631 3.12465e-05 Force max component initial, final = 0.722935 2.12097e-05 Final line search alpha, max atom move = 1 2.12097e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6524 | 0.6524 | 0.6524 | 0.0 | 82.66 Neigh | 0.038308 | 0.038308 | 0.038308 | 0.0 | 4.85 Comm | 0.026565 | 0.026565 | 0.026565 | 0.0 | 3.37 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.13 Other | | 0.07083 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 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 : 1235071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235071 -326.45345 -326.45345 74.232576 -283.86051 61.794989 444.76325 -326.45345 0 1235100 -326.45453 -326.45453 1.908303 39.290848 -8.9572066 -24.608733 -326.45453 0 1235200 -326.45466 -326.45466 1.3620853 -1.721415 1.0474154 4.7602556 -326.45466 0 1235300 -326.45467 -326.45467 0.0027097256 2.0627285 -0.34331988 -1.7112794 -326.45467 0 1235400 -326.45467 -326.45467 -0.15772346 -0.14392624 -0.77237177 0.44312763 -326.45467 0 1235500 -326.45467 -326.45467 -0.032086005 -0.037035699 -0.063545748 0.0043234312 -326.45467 0 1235600 -326.45467 -326.45467 -0.010678404 -0.018014383 -0.0045310799 -0.0094897483 -326.45467 0 1235700 -326.45467 -326.45467 0.00011828422 0.00055861607 -0.00047940115 0.00027563774 -326.45467 0 1235744 -326.45467 -326.45467 7.6712533e-07 -2.4566114e-06 -7.6960117e-06 1.2453999e-05 -326.45467 0 Loop time of 1.00128 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.453448191 -326.454667449 -326.454667449 Force two-norm initial, final = 0.680943 1.98112e-08 Force max component initial, final = 0.554956 1.55381e-08 Final line search alpha, max atom move = 1 1.55381e-08 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80713 | 0.80713 | 0.80713 | 0.0 | 80.61 Neigh | 0.069253 | 0.069253 | 0.069253 | 0.0 | 6.92 Comm | 0.036216 | 0.036216 | 0.036216 | 0.0 | 3.62 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.0012863 | 0.0012863 | 0.0012863 | 0.0 | 0.13 Other | | 0.08721 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235744 -326.41137 -326.41137 74.469408 -153.44236 60.815141 316.03544 -326.41137 0 1235800 -326.41196 -326.41196 -3.1109627 1.5977337 -1.0800343 -9.8505874 -326.41196 0 1235900 -326.41198 -326.41198 0.77587609 1.1069569 0.80987298 0.41079838 -326.41198 0 1236000 -326.41198 -326.41198 -0.11283573 0.042030997 -0.076859338 -0.30367885 -326.41198 0 1236100 -326.41198 -326.41198 0.00079660033 -0.0023902105 0.0013418055 0.003438206 -326.41198 0 1236153 -326.41198 -326.41198 0.031300896 0.048304054 0.055003248 -0.0094046148 -326.41198 0 Loop time of 0.603174 on 1 procs for 409 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 = -326.411372659 -326.411984137 -326.411984137 Force two-norm initial, final = 0.458407 9.23172e-05 Force max component initial, final = 0.394374 6.86408e-05 Final line search alpha, max atom move = 1 6.86408e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48942 | 0.48942 | 0.48942 | 0.0 | 81.14 Neigh | 0.039148 | 0.039148 | 0.039148 | 0.0 | 6.49 Comm | 0.020774 | 0.020774 | 0.020774 | 0.0 | 3.44 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.13 Other | | 0.05293 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236153 -326.38946 -326.38946 39.56324 -75.060167 31.35985 162.39004 -326.38946 0 1236200 -326.38962 -326.38962 1.8146489 5.0089017 2.586114 -2.151069 -326.38962 0 1236300 -326.38963 -326.38963 -0.082366339 -0.4139058 1.5806588 -1.413852 -326.38963 0 1236400 -326.38963 -326.38963 0.085661977 -0.098359261 0.98799126 -0.63264607 -326.38963 0 1236500 -326.38963 -326.38963 -0.40401067 -0.51858799 0.086560035 -0.78000406 -326.38963 0 1236600 -326.38963 -326.38963 0.0032314452 0.043007431 -0.020057936 -0.013255159 -326.38963 0 1236700 -326.38963 -326.38963 0.0013722848 -0.0027022488 0.00021010144 0.0066090019 -326.38963 0 1236800 -326.38963 -326.38963 -1.497009e-05 -1.2719389e-05 3.7800621e-05 -6.9991503e-05 -326.38963 0 1236900 -326.38963 -326.38963 1.8605087e-07 7.1549416e-07 4.9749702e-07 -6.5483858e-07 -326.38963 0 1236928 -326.38963 -326.38963 2.8517736e-08 2.9026125e-08 3.0682403e-08 2.5844682e-08 -326.38963 0 Loop time of 1.08055 on 1 procs for 775 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.389458838 -326.38962662 -326.38962662 Force two-norm initial, final = 0.233818 1.15436e-10 Force max component initial, final = 0.202662 3.82925e-11 Final line search alpha, max atom move = 1 3.82925e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92667 | 0.92667 | 0.92667 | 0.0 | 85.76 Neigh | 0.016859 | 0.016859 | 0.016859 | 0.0 | 1.56 Comm | 0.034523 | 0.034523 | 0.034523 | 0.0 | 3.19 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0015116 | 0.0015116 | 0.0015116 | 0.0 | 0.14 Other | | 0.1008 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 1236928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236928 -326.38831 -326.38831 3.536684 4.6022911 1.7304475 4.2773133 -326.38831 0 1237000 -326.38833 -326.38833 -0.92951094 -0.32879591 -1.9287318 -0.53100506 -326.38833 0 1237100 -326.38833 -326.38833 0.014286028 -0.024827736 0.014598782 0.053087037 -326.38833 0 1237200 -326.38833 -326.38833 -4.1023107e-05 0.00050022559 -0.021016471 0.020393176 -326.38833 0 1237274 -326.38833 -326.38833 -0.002075087 0.0025908981 -0.00077510459 -0.0080410545 -326.38833 0 Loop time of 0.481924 on 1 procs for 346 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 = -326.388314176 -326.388326188 -326.388326188 Force two-norm initial, final = 0.0175473 1.13976e-05 Force max component initial, final = 0.00574391 1.00357e-05 Final line search alpha, max atom move = 1 1.00357e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41292 | 0.41292 | 0.41292 | 0.0 | 85.68 Neigh | 0.0083249 | 0.0083249 | 0.0083249 | 0.0 | 1.73 Comm | 0.015344 | 0.015344 | 0.015344 | 0.0 | 3.18 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.13 Other | | 0.04461 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237274 -326.40882 -326.40882 -34.07039 101.20087 -47.794331 -155.61771 -326.40882 0 1237300 -326.40897 -326.40897 3.7792752 1.4310317 6.6577748 3.249019 -326.40897 0 1237400 -326.40898 -326.40898 1.6966765 -0.86559734 3.5053088 2.4503181 -326.40898 0 1237500 -326.40899 -326.40899 -0.39473926 -0.47315266 -1.0606848 0.34961966 -326.40899 0 1237600 -326.40899 -326.40899 0.057585929 0.058685414 0.026617616 0.087454755 -326.40899 0 1237700 -326.40899 -326.40899 -0.0015217382 -0.012588111 0.023616108 -0.015593211 -326.40899 0 1237800 -326.40899 -326.40899 -0.00077518393 -0.0010490539 -0.00086491551 -0.00041158234 -326.40899 0 1237900 -326.40899 -326.40899 2.6981177e-08 2.8176293e-06 -6.2108359e-07 -2.1156022e-06 -326.40899 0 1238000 -326.40899 -326.40899 -5.3091968e-09 -8.7984336e-09 -1.0973759e-09 -6.031781e-09 -326.40899 0 1238100 -326.40899 -326.40899 -1.2151005e-08 -2.2192088e-08 -8.2221514e-09 -6.0387754e-09 -326.40899 0 Loop time of 1.15256 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.408817272 -326.408985302 -326.408985302 Force two-norm initial, final = 0.245968 3.18327e-11 Force max component initial, final = 0.19422 2.76942e-11 Final line search alpha, max atom move = 1 2.76942e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98796 | 0.98796 | 0.98796 | 0.0 | 85.72 Neigh | 0.019521 | 0.019521 | 0.019521 | 0.0 | 1.69 Comm | 0.036763 | 0.036763 | 0.036763 | 0.0 | 3.19 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.0015883 | 0.0015883 | 0.0015883 | 0.0 | 0.14 Other | | 0.1065 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238100 -326.45111 -326.45111 -105.59169 134.55913 -90.030847 -361.30336 -326.45111 0 1238200 -326.45182 -326.45182 1.6650066 1.9620174 1.353454 1.6795484 -326.45182 0 1238300 -326.45182 -326.45182 -0.38808423 -0.4896982 -0.26489818 -0.40965631 -326.45182 0 1238400 -326.45182 -326.45182 -0.0075165037 -0.0078671701 -0.025416308 0.010733967 -326.45182 0 1238479 -326.45182 -326.45182 0.011862875 -0.00031096867 0.030609645 0.0052899478 -326.45182 0 Loop time of 0.567425 on 1 procs for 379 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 = -326.451105327 -326.45182214 -326.45182214 Force two-norm initial, final = 0.506801 4.43216e-05 Force max component initial, final = 0.450908 3.81982e-05 Final line search alpha, max atom move = 1 3.81982e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45395 | 0.45395 | 0.45395 | 0.0 | 80.00 Neigh | 0.043501 | 0.043501 | 0.043501 | 0.0 | 7.67 Comm | 0.01996 | 0.01996 | 0.01996 | 0.0 | 3.52 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.13 Other | | 0.0492 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 62 Dangerous builds = 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 : 1238479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238479 -326.51394 -326.51394 -38.562015 320.8697 -50.379675 -386.17607 -326.51394 0 1238500 -326.51493 -326.51493 -25.035623 38.434997 -80.731054 -32.81081 -326.51493 0 1238600 -326.51503 -326.51503 0.38598387 3.8797226 -2.0375376 -0.68423341 -326.51503 0 1238700 -326.51504 -326.51504 -0.54391694 -0.99891127 -0.5506682 -0.082171362 -326.51504 0 1238800 -326.51504 -326.51504 -0.25592104 -0.62980802 -1.1551177 1.0171626 -326.51504 0 1238900 -326.51504 -326.51504 0.40372403 -0.09744268 0.71519289 0.59342188 -326.51504 0 1239000 -326.51504 -326.51504 0.0088975101 -0.06281256 0.037161432 0.052343659 -326.51504 0 1239100 -326.51504 -326.51504 0.0028775016 -0.0063648616 0.0048813785 0.010115988 -326.51504 0 1239200 -326.51504 -326.51504 0.0023783504 0.0042528286 0.00052397034 0.0023582521 -326.51504 0 1239300 -326.51504 -326.51504 3.4817949e-08 -8.0660709e-07 6.0740938e-07 3.0365156e-07 -326.51504 0 1239400 -326.51504 -326.51504 1.0079384e-08 2.184261e-08 3.519483e-10 8.0435934e-09 -326.51504 0 1239435 -326.51504 -326.51504 -1.9578727e-09 -1.2151359e-09 -1.2419846e-09 -3.4164977e-09 -326.51504 0 Loop time of 1.35603 on 1 procs for 956 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 = -326.513936758 -326.515038918 -326.515038918 Force two-norm initial, final = 0.646737 7.16921e-12 Force max component initial, final = 0.481888 4.26374e-12 Final line search alpha, max atom move = 1 4.26374e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.147 | 1.147 | 1.147 | 0.0 | 84.59 Neigh | 0.038312 | 0.038312 | 0.038312 | 0.0 | 2.83 Comm | 0.044224 | 0.044224 | 0.044224 | 0.0 | 3.26 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.03 Modify | 0.0019662 | 0.0019662 | 0.0019662 | 0.0 | 0.14 Other | | 0.1241 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 55 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 : 1239435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239435 -326.59269 -326.59269 -132.13122 280.14722 -116.62544 -559.91543 -326.59269 0 1239500 -326.59466 -326.59466 12.253252 29.188136 2.4845001 5.0871213 -326.59466 0 1239600 -326.59472 -326.59472 -0.75658921 -0.76442994 -1.5589394 0.053601676 -326.59472 0 1239700 -326.59472 -326.59472 -1.1169135 -0.99547537 -1.4545748 -0.90069039 -326.59472 0 1239800 -326.59472 -326.59472 -0.0010501374 -0.0023711037 -0.0029587759 0.0021794674 -326.59472 0 1239816 -326.59472 -326.59472 -0.0017374492 -0.0013728099 -0.0019626373 -0.0018769004 -326.59472 0 Loop time of 0.579483 on 1 procs for 381 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 = -326.592686391 -326.59471638 -326.59471638 Force two-norm initial, final = 0.818357 6.57501e-06 Force max component initial, final = 0.698643 2.44872e-06 Final line search alpha, max atom move = 1 2.44872e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45862 | 0.45862 | 0.45862 | 0.0 | 79.14 Neigh | 0.049676 | 0.049676 | 0.049676 | 0.0 | 8.57 Comm | 0.020694 | 0.020694 | 0.020694 | 0.0 | 3.57 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.13 Other | | 0.04963 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 71 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239816 -326.68337 -326.68337 -149.26409 329.52376 -137.97149 -639.34454 -326.68337 0 1239900 -326.68606 -326.68606 -5.3391698 -25.921084 8.6865628 1.2170121 -326.68606 0 1240000 -326.68608 -326.68608 -0.031656397 -0.12231863 0.12107332 -0.093723877 -326.68608 0 1240100 -326.68608 -326.68608 -0.12786456 0.070718299 -0.42648786 -0.027824122 -326.68608 0 1240200 -326.68608 -326.68608 0.00010197155 -0.00045995115 0.00029510689 0.00047075891 -326.68608 0 1240203 -326.68608 -326.68608 -0.00055934555 -0.0023236336 0.00018152959 0.00046406737 -326.68608 0 Loop time of 0.577334 on 1 procs for 387 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 = -326.683372507 -326.686082423 -326.686082423 Force two-norm initial, final = 0.941009 1.18827e-05 Force max component initial, final = 0.79762 2.89772e-06 Final line search alpha, max atom move = 1 2.89772e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46539 | 0.46539 | 0.46539 | 0.0 | 80.61 Neigh | 0.040096 | 0.040096 | 0.040096 | 0.0 | 6.95 Comm | 0.020527 | 0.020527 | 0.020527 | 0.0 | 3.56 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.13 Other | | 0.05044 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240203 -326.78035 -326.78035 -156.81713 363.15173 -154.95426 -678.64887 -326.78035 0 1240300 -326.78346 -326.78346 -2.9124823 -4.8284426 -22.071847 18.162843 -326.78346 0 1240400 -326.78347 -326.78347 -2.0880861 -7.6164915 -1.4235478 2.7757808 -326.78347 0 1240500 -326.78348 -326.78348 0.94873737 0.11665991 1.315289 1.4142632 -326.78348 0 1240600 -326.78348 -326.78348 2.7597488 5.6265815 1.1707593 1.4819054 -326.78348 0 1240700 -326.78348 -326.78348 0.27987736 1.5549358 -0.72548024 0.010176481 -326.78348 0 1240800 -326.78348 -326.78348 0.29679164 0.076646392 0.038177925 0.77555059 -326.78348 0 1240900 -326.78348 -326.78348 -0.18676375 -0.45743315 -0.04771034 -0.055147771 -326.78348 0 1240977 -326.78348 -326.78348 -0.0032258289 -0.00094540578 -0.002289311 -0.0064427701 -326.78348 0 Loop time of 1.15943 on 1 procs for 774 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.780348928 -326.783481736 -326.783481736 Force two-norm initial, final = 1.00858 1.0913e-05 Force max component initial, final = 0.846498 8.03722e-06 Final line search alpha, max atom move = 1 8.03722e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92792 | 0.92792 | 0.92792 | 0.0 | 80.03 Neigh | 0.089041 | 0.089041 | 0.089041 | 0.0 | 7.68 Comm | 0.040538 | 0.040538 | 0.040538 | 0.0 | 3.50 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.0014994 | 0.0014994 | 0.0014994 | 0.0 | 0.13 Other | | 0.1002 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 128 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240977 -326.87686 -326.87686 -136.59178 408.56619 -192.08029 -626.26123 -326.87686 0 1241000 -326.87962 -326.87962 -14.232696 -1.3246957 -24.878993 -16.494398 -326.87962 0 1241100 -326.8799 -326.8799 1.6914926 1.7007153 1.6114414 1.7623209 -326.8799 0 1241200 -326.8799 -326.8799 0.036315732 1.8777887 1.3809621 -3.1498036 -326.8799 0 1241300 -326.8799 -326.8799 -0.62969459 -0.39724346 -0.59599281 -0.8958475 -326.8799 0 1241400 -326.8799 -326.8799 -0.072497014 -0.26312683 -0.06274997 0.10838576 -326.8799 0 1241500 -326.8799 -326.8799 0.053549797 -0.0082565147 -0.0018229274 0.17072883 -326.8799 0 1241600 -326.8799 -326.8799 0.0051661546 0.055296029 -0.0040022214 -0.035795344 -326.8799 0 1241611 -326.8799 -326.8799 -0.001334658 -0.0039500564 -0.0097960098 0.0097420923 -326.8799 0 Loop time of 0.913532 on 1 procs for 634 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.876858656 -326.879903555 -326.879903555 Force two-norm initial, final = 0.991734 2.74626e-05 Force max component initial, final = 0.781004 1.22159e-05 Final line search alpha, max atom move = 1 1.22159e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75967 | 0.75967 | 0.75967 | 0.0 | 83.16 Neigh | 0.040546 | 0.040546 | 0.040546 | 0.0 | 4.44 Comm | 0.030362 | 0.030362 | 0.030362 | 0.0 | 3.32 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0011985 | 0.0011985 | 0.0011985 | 0.0 | 0.13 Other | | 0.08158 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241611 -326.96642 -326.96642 -141.902 357.84764 -174.53088 -609.02275 -326.96642 0 1241700 -326.96902 -326.96902 -15.288405 -25.957284 27.116341 -47.024271 -326.96902 0 1241800 -326.96905 -326.96905 -0.17674394 -0.2976377 0.18959832 -0.42219245 -326.96905 0 1241900 -326.96905 -326.96905 -0.0092875972 0.37768821 -0.34783689 -0.05771411 -326.96905 0 1242000 -326.96905 -326.96905 0.001624408 -0.0074147536 -0.0023631839 0.014651162 -326.96905 0 1242007 -326.96905 -326.96905 -0.0070683041 -0.0062617197 -0.0088295301 -0.0061136625 -326.96905 0 Loop time of 0.590874 on 1 procs for 396 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.966424345 -326.969053471 -326.969053471 Force two-norm initial, final = 0.933205 2.06069e-05 Force max component initial, final = 0.759343 1.10087e-05 Final line search alpha, max atom move = 1 1.10087e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47549 | 0.47549 | 0.47549 | 0.0 | 80.47 Neigh | 0.042916 | 0.042916 | 0.042916 | 0.0 | 7.26 Comm | 0.020436 | 0.020436 | 0.020436 | 0.0 | 3.46 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.13 Other | | 0.05117 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242007 -327.0382 -327.0382 -112.89818 313.27696 -168.72717 -483.24434 -327.0382 0 1242100 -327.03986 -327.03986 -6.2608162 -12.769081 4.7023469 -10.715714 -327.03986 0 1242200 -327.03988 -327.03988 -4.4260972 -0.045056691 -13.363179 0.12994427 -327.03988 0 1242300 -327.03988 -327.03988 1.1383119 1.1298871 0.94368336 1.3413653 -327.03988 0 1242400 -327.03988 -327.03988 -0.21003146 -0.44368997 -0.085697735 -0.10070667 -327.03988 0 1242500 -327.03988 -327.03988 0.099225365 0.092241661 0.15323613 0.052198302 -327.03988 0 1242600 -327.03988 -327.03988 -0.014910041 -0.095530763 0.072540302 -0.021739663 -327.03988 0 1242700 -327.03988 -327.03988 -0.00062274021 -0.0058465287 0.0032586105 0.00071969758 -327.03988 0 1242800 -327.03988 -327.03988 -0.00062965674 -0.0010487541 -0.00024399346 -0.00059622267 -327.03988 0 1242806 -327.03988 -327.03988 -6.4451551e-06 0.00027937794 -0.00024925897 -4.9454433e-05 -327.03988 0 Loop time of 1.1747 on 1 procs for 799 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 = -327.03819951 -327.039884662 -327.039884662 Force two-norm initial, final = 0.768001 4.73139e-07 Force max component initial, final = 0.602421 3.48144e-07 Final line search alpha, max atom move = 1 3.48144e-07 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9594 | 0.9594 | 0.9594 | 0.0 | 81.67 Neigh | 0.070393 | 0.070393 | 0.070393 | 0.0 | 5.99 Comm | 0.039859 | 0.039859 | 0.039859 | 0.0 | 3.39 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.001528 | 0.001528 | 0.001528 | 0.0 | 0.13 Other | | 0.1033 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242806 -327.08154 -327.08154 -135.49875 145.82539 -239.19417 -313.12746 -327.08154 0 1242900 -327.08227 -327.08227 -3.9624207 0.85422205 -0.58106768 -12.160416 -327.08227 0 1243000 -327.08228 -327.08228 -3.4452576 -6.5042352 0.18712841 -4.018666 -327.08228 0 1243100 -327.08228 -327.08228 0.10730227 0.24036277 0.0051250971 0.076418947 -327.08228 0 1243200 -327.08228 -327.08228 -0.14823171 -0.19493146 0.058753034 -0.3085167 -327.08228 0 1243300 -327.08228 -327.08228 0.0029114018 0.0017276937 0.0035679447 0.0034385671 -327.08228 0 1243400 -327.08228 -327.08228 -0.0001007545 -1.4345811e-05 -0.0002833495 -4.5681916e-06 -327.08228 0 1243500 -327.08228 -327.08228 3.9339908e-06 1.4527065e-05 4.3908736e-06 -7.1159661e-06 -327.08228 0 1243586 -327.08228 -327.08228 -4.7749563e-08 -5.7872518e-08 -3.9409975e-08 -4.5966196e-08 -327.08228 0 Loop time of 1.11926 on 1 procs for 780 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.081537007 -327.082277509 -327.082277509 Force two-norm initial, final = 0.536082 1.10714e-10 Force max component initial, final = 0.390301 7.21139e-11 Final line search alpha, max atom move = 1 7.21139e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9362 | 0.9362 | 0.9362 | 0.0 | 83.64 Neigh | 0.044238 | 0.044238 | 0.044238 | 0.0 | 3.95 Comm | 0.036854 | 0.036854 | 0.036854 | 0.0 | 3.29 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0014901 | 0.0014901 | 0.0014901 | 0.0 | 0.13 Other | | 0.1003 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243586 -327.08764 -327.08764 8.6866104 185.40059 -124.79867 -34.542095 -327.08764 0 1243600 -327.08771 -327.08771 -7.7660534 -1.2332786 -14.369057 -7.6958241 -327.08771 0 1243700 -327.08772 -327.08772 -0.050038741 -0.4996297 0.33637439 0.013139077 -327.08772 0 1243800 -327.08772 -327.08772 0.051208262 0.8125044 -0.65930159 0.00042197406 -327.08772 0 1243900 -327.08772 -327.08772 0.13229258 0.53174167 0.039594272 -0.1744582 -327.08772 0 1244000 -327.08772 -327.08772 -0.0010803987 0.066421026 -0.082326378 0.012664155 -327.08772 0 1244100 -327.08772 -327.08772 -0.0027870288 -0.0043751291 0.0064920112 -0.010477968 -327.08772 0 1244171 -327.08772 -327.08772 0.00093689479 -0.00037733678 0.0029850167 0.00020300444 -327.08772 0 Loop time of 0.814981 on 1 procs for 585 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.087643815 -327.087721841 -327.087721841 Force two-norm initial, final = 0.283647 3.78815e-06 Force max component initial, final = 0.231062 3.7206e-06 Final line search alpha, max atom move = 1 3.7206e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70295 | 0.70295 | 0.70295 | 0.0 | 86.25 Neigh | 0.0097156 | 0.0097156 | 0.0097156 | 0.0 | 1.19 Comm | 0.02566 | 0.02566 | 0.02566 | 0.0 | 3.15 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 0.14 Other | | 0.07538 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 1244171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244171 -327.05318 -327.05318 39.413533 29.919245 -102.85612 191.17748 -327.05318 0 1244200 -327.05349 -327.05349 5.3559275 0.43650178 1.7799872 13.851293 -327.05349 0 1244300 -327.05351 -327.05351 -2.0587986 -3.3201403 -1.2669392 -1.5893163 -327.05351 0 1244400 -327.05351 -327.05351 -0.0099167276 -0.087868769 0.089485095 -0.031366508 -327.05351 0 1244500 -327.05351 -327.05351 0.23238015 0.16633045 0.11673157 0.41407842 -327.05351 0 1244600 -327.05351 -327.05351 0.0088087241 0.025636328 -0.0048982937 0.0056881379 -327.05351 0 1244611 -327.05351 -327.05351 -0.0015178019 -0.0023031195 -0.00028922384 -0.0019610623 -327.05351 0 Loop time of 0.62873 on 1 procs for 440 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 = -327.053176973 -327.053506106 -327.053506106 Force two-norm initial, final = 0.286205 4.61911e-06 Force max component initial, final = 0.238263 2.87046e-06 Final line search alpha, max atom move = 1 2.87046e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53114 | 0.53114 | 0.53114 | 0.0 | 84.48 Neigh | 0.019422 | 0.019422 | 0.019422 | 0.0 | 3.09 Comm | 0.020411 | 0.020411 | 0.020411 | 0.0 | 3.25 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.14 Other | | 0.05674 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 1244611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244611 -326.98044 -326.98044 101.73367 -120.22028 -65.980463 491.40174 -326.98044 0 1244700 -326.98207 -326.98207 -4.6269401 -28.947171 8.9419576 6.1243932 -326.98207 0 1244800 -326.98208 -326.98208 0.10406083 -1.1256479 -1.7699045 3.2077349 -326.98208 0 1244900 -326.98208 -326.98208 -0.074518766 0.11666846 -0.088335027 -0.25188973 -326.98208 0 1245000 -326.98208 -326.98208 -0.40722011 -0.16140395 -0.40297128 -0.65728511 -326.98208 0 1245100 -326.98208 -326.98208 -0.018021439 -0.010963185 0.0016211344 -0.044722266 -326.98208 0 1245134 -326.98208 -326.98208 -0.0001434773 0.00040968549 0.00026168049 -0.0011017979 -326.98208 0 Loop time of 0.773396 on 1 procs for 523 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.980443939 -326.982082663 -326.982082663 Force two-norm initial, final = 0.660976 3.29234e-06 Force max component initial, final = 0.612457 1.37306e-06 Final line search alpha, max atom move = 1 1.37306e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64004 | 0.64004 | 0.64004 | 0.0 | 82.76 Neigh | 0.037451 | 0.037451 | 0.037451 | 0.0 | 4.84 Comm | 0.025878 | 0.025878 | 0.025878 | 0.0 | 3.35 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.13 Other | | 0.06885 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 1245134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245134 -326.87838 -326.87838 151.10642 -210.44376 -16.050287 679.81332 -326.87838 0 1245200 -326.88159 -326.88159 15.605038 46.0096 19.410371 -18.604857 -326.88159 0 1245300 -326.88167 -326.88167 -0.8775853 -0.5613881 -0.17026142 -1.9011064 -326.88167 0 1245400 -326.88167 -326.88167 -2.5644002 -5.2858238 -2.6115554 0.20417848 -326.88167 0 1245500 -326.88167 -326.88167 0.024841701 0.031379752 0.010749085 0.032396266 -326.88167 0 1245587 -326.88167 -326.88167 0.043017261 -0.017847358 0.11957217 0.027326976 -326.88167 0 Loop time of 0.663044 on 1 procs for 453 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 = -326.878376717 -326.881669493 -326.881669493 Force two-norm initial, final = 0.92502 0.000158185 Force max component initial, final = 0.847377 0.000149064 Final line search alpha, max atom move = 1 0.000149064 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54541 | 0.54541 | 0.54541 | 0.0 | 82.26 Neigh | 0.03613 | 0.03613 | 0.03613 | 0.0 | 5.45 Comm | 0.02221 | 0.02221 | 0.02221 | 0.0 | 3.35 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.13 Other | | 0.05832 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 52 Dangerous builds = 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 : 1245587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245587 -326.75688 -326.75688 219.87809 -231.76673 -1.7199307 893.12092 -326.75688 0 1245600 -326.76106 -326.76106 169.71572 93.048475 217.17349 198.9252 -326.76106 0 1245700 -326.7619 -326.7619 5.6133221 -2.4579482 43.162655 -23.86474 -326.7619 0 1245800 -326.76191 -326.76191 -3.0599845 -3.3778551 -4.8998345 -0.9022638 -326.76191 0 1245900 -326.76191 -326.76191 0.15886241 0.47774243 0.26833551 -0.26949071 -326.76191 0 1246000 -326.76191 -326.76191 0.018877692 -0.025258193 0.023337979 0.058553291 -326.76191 0 1246100 -326.76191 -326.76191 0.013683984 0.00051277176 0.0051235526 0.035415628 -326.76191 0 1246200 -326.76191 -326.76191 -2.340405e-05 1.7511601e-06 -8.8334088e-06 -6.3129901e-05 -326.76191 0 1246300 -326.76191 -326.76191 -1.4381859e-08 2.6104143e-06 -1.7231391e-06 -9.3042075e-07 -326.76191 0 1246399 -326.76191 -326.76191 -2.2664203e-08 -1.4208965e-08 -3.0585647e-08 -2.3197996e-08 -326.76191 0 Loop time of 1.19462 on 1 procs for 812 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.756878936 -326.761907788 -326.761907788 Force two-norm initial, final = 1.19437 7.35926e-11 Force max component initial, final = 1.11346 3.81387e-11 Final line search alpha, max atom move = 1 3.81387e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97738 | 0.97738 | 0.97738 | 0.0 | 81.82 Neigh | 0.070117 | 0.070117 | 0.070117 | 0.0 | 5.87 Comm | 0.040459 | 0.040459 | 0.040459 | 0.0 | 3.39 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0015454 | 0.0015454 | 0.0015454 | 0.0 | 0.13 Other | | 0.1049 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 101 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246399 -326.6254 -326.6254 258.23022 -301.11362 47.521038 1028.2832 -326.6254 0 1246400 -326.62581 -326.62581 -178.60496 -232.80467 -131.99829 -171.01192 -326.62581 0 1246500 -326.63159 -326.63159 5.8570748 6.0373635 5.4134474 6.1204135 -326.63159 0 1246600 -326.63162 -326.63162 1.1310497 1.3516989 1.0957372 0.94571299 -326.63162 0 1246700 -326.63162 -326.63162 1.6391824 0.57312882 2.4947533 1.8496651 -326.63162 0 1246800 -326.63162 -326.63162 -0.31104553 -0.17369079 -0.53934123 -0.22010459 -326.63162 0 1246900 -326.63162 -326.63162 -0.079505584 -0.1961111 -0.032662551 -0.0097431052 -326.63162 0 1247000 -326.63162 -326.63162 -0.021379973 0.003868087 -0.0075229732 -0.060485033 -326.63162 0 1247100 -326.63162 -326.63162 0.035337419 0.071848319 0.035954715 -0.0017907777 -326.63162 0 1247160 -326.63162 -326.63162 5.1728173e-06 -6.0081243e-05 0.00024581157 -0.00017021188 -326.63162 0 Loop time of 1.13255 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.625402092 -326.631623986 -326.631623986 Force two-norm initial, final = 1.38348 1.75691e-06 Force max component initial, final = 1.28229 4.34275e-07 Final line search alpha, max atom move = 1 4.34275e-07 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91601 | 0.91601 | 0.91601 | 0.0 | 80.88 Neigh | 0.076476 | 0.076476 | 0.076476 | 0.0 | 6.75 Comm | 0.039203 | 0.039203 | 0.039203 | 0.0 | 3.46 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0014942 | 0.0014942 | 0.0014942 | 0.0 | 0.13 Other | | 0.09916 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 109 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247160 -326.494 -326.494 262.58195 -321.24609 60.315853 1048.6761 -326.494 0 1247200 -326.49997 -326.49997 -96.319359 -0.070501618 -182.52052 -106.36706 -326.49997 0 1247300 -326.50032 -326.50032 -1.1521255 -2.6316268 1.4678136 -2.2925632 -326.50032 0 1247400 -326.50033 -326.50033 1.3268967 2.4216919 -0.42691468 1.9859131 -326.50033 0 1247500 -326.50033 -326.50033 0.0012368547 -0.0055206449 -0.0089271015 0.018158311 -326.50033 0 1247546 -326.50033 -326.50033 -0.00012954973 0.0015876983 -0.0016490939 -0.00032725361 -326.50033 0 Loop time of 0.602301 on 1 procs for 386 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 = -326.493997101 -326.500328529 -326.500328529 Force two-norm initial, final = 1.41619 3.63954e-06 Force max component initial, final = 1.3081 2.05747e-06 Final line search alpha, max atom move = 1 2.05747e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46369 | 0.46369 | 0.46369 | 0.0 | 76.99 Neigh | 0.065628 | 0.065628 | 0.065628 | 0.0 | 10.90 Comm | 0.022047 | 0.022047 | 0.022047 | 0.0 | 3.66 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.12 Other | | 0.05008 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247546 -326.36916 -326.36916 220.86829 -338.45422 38.943579 962.11551 -326.36916 0 1247600 -326.37443 -326.37443 59.525394 73.485239 21.545239 83.545705 -326.37443 0 1247700 -326.3746 -326.3746 0.023175773 1.489648 2.1881123 -3.608233 -326.3746 0 1247800 -326.37461 -326.37461 0.018278952 -0.21431527 0.17619544 0.09295668 -326.37461 0 1247900 -326.37461 -326.37461 -0.00036027466 0.00021223034 -0.0020863786 0.00079332424 -326.37461 0 1248000 -326.37461 -326.37461 -0.00051046434 -0.0004397802 0.00029264062 -0.0013842534 -326.37461 0 1248017 -326.37461 -326.37461 -9.1359358e-05 0.00015740351 0.0004698776 -0.00090135919 -326.37461 0 Loop time of 0.721894 on 1 procs for 471 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 = -326.369159268 -326.374606833 -326.374606833 Force two-norm initial, final = 1.31731 1.28696e-06 Force max component initial, final = 1.20049 1.12454e-06 Final line search alpha, max atom move = 1 1.12454e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56689 | 0.56689 | 0.56689 | 0.0 | 78.53 Neigh | 0.067189 | 0.067189 | 0.067189 | 0.0 | 9.31 Comm | 0.02579 | 0.02579 | 0.02579 | 0.0 | 3.57 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.12 Other | | 0.06101 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248017 -326.25593 -326.25593 202.3179 -312.6788 41.418086 878.21443 -326.25593 0 1248100 -326.2603 -326.2603 -19.602358 -26.073426 -28.187859 -4.5457896 -326.2603 0 1248200 -326.26039 -326.26039 0.091627912 -6.5261111 1.4575253 5.3434695 -326.26039 0 1248300 -326.2604 -326.2604 -1.1777205 -1.3896104 -1.0387254 -1.1048258 -326.2604 0 1248400 -326.2604 -326.2604 -0.056498923 0.0078529622 -0.0052121825 -0.17213755 -326.2604 0 1248500 -326.2604 -326.2604 -0.0015074056 0.00018296784 -0.00093837373 -0.0037668108 -326.2604 0 1248545 -326.2604 -326.2604 8.039001e-06 1.2562289e-05 0.00016806937 -0.00015651465 -326.2604 0 Loop time of 0.872564 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.255934059 -326.260397117 -326.260397117 Force two-norm initial, final = 1.20377 6.79811e-07 Force max component initial, final = 1.0961 2.09803e-07 Final line search alpha, max atom move = 1 2.09803e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63455 | 0.63455 | 0.63455 | 0.0 | 72.72 Neigh | 0.13347 | 0.13347 | 0.13347 | 0.0 | 15.30 Comm | 0.034024 | 0.034024 | 0.034024 | 0.0 | 3.90 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.12 Other | | 0.06936 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 192 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248545 -326.15952 -326.15952 139.73986 -336.25193 12.601708 742.86982 -326.15952 0 1248600 -326.16262 -326.16262 -0.35327553 -2.0384399 1.2049996 -0.22638627 -326.16262 0 1248700 -326.16269 -326.16269 -0.1560627 0.3840123 -0.76562003 -0.086580386 -326.16269 0 1248800 -326.16269 -326.16269 -0.032008805 -0.20059849 0.02848031 0.076091762 -326.16269 0 1248900 -326.16269 -326.16269 0.090573322 0.086984112 0.076959423 0.10777643 -326.16269 0 1249000 -326.16269 -326.16269 0.0046552443 -0.0073704742 0.00013891644 0.021197291 -326.16269 0 1249100 -326.16269 -326.16269 1.1734863e-05 -0.00010428902 0.00010578013 3.3713473e-05 -326.16269 0 1249200 -326.16269 -326.16269 8.5237995e-07 -1.8751754e-06 2.932696e-06 1.4996192e-06 -326.16269 0 1249300 -326.16269 -326.16269 4.7077853e-09 1.8774239e-08 -3.1585128e-09 -1.4923699e-09 -326.16269 0 1249314 -326.16269 -326.16269 -2.3621149e-08 -9.5688032e-09 -3.2496172e-08 -2.879847e-08 -326.16269 0 Loop time of 1.10419 on 1 procs for 769 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 = -326.159518013 -326.162685883 -326.162685883 Force two-norm initial, final = 1.04962 6.83344e-11 Force max component initial, final = 0.927407 4.05736e-11 Final line search alpha, max atom move = 1 4.05736e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92549 | 0.92549 | 0.92549 | 0.0 | 83.82 Neigh | 0.040466 | 0.040466 | 0.040466 | 0.0 | 3.66 Comm | 0.036361 | 0.036361 | 0.036361 | 0.0 | 3.29 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.03 Modify | 0.0014877 | 0.0014877 | 0.0014877 | 0.0 | 0.13 Other | | 0.1001 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 58 Dangerous builds = 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 : 1249314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249314 -326.08237 -326.08237 139.32621 -223.23965 31.39968 609.8186 -326.08237 0 1249400 -326.08444 -326.08444 3.8514413 -9.1237415 1.7267699 18.951296 -326.08444 0 1249500 -326.08448 -326.08448 -1.3913567 -1.2117249 -1.3119377 -1.6504077 -326.08448 0 1249600 -326.08448 -326.08448 -0.01501708 0.38990105 -0.23660475 -0.19834755 -326.08448 0 1249700 -326.08448 -326.08448 0.017936664 0.022846621 0.016226715 0.014736656 -326.08448 0 1249797 -326.08448 -326.08448 2.3247987e-06 1.1370897e-05 -9.6254486e-06 5.2289479e-06 -326.08448 0 Loop time of 0.73842 on 1 procs for 483 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.082366631 -326.084478159 -326.084478159 Force two-norm initial, final = 0.838022 2.03661e-08 Force max component initial, final = 0.761448 1.42024e-08 Final line search alpha, max atom move = 1 1.42024e-08 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58446 | 0.58446 | 0.58446 | 0.0 | 79.15 Neigh | 0.063783 | 0.063783 | 0.063783 | 0.0 | 8.64 Comm | 0.025896 | 0.025896 | 0.025896 | 0.0 | 3.51 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.13 Other | | 0.06322 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249797 -326.02592 -326.02592 102.60988 -162.32075 24.190288 445.96012 -326.02592 0 1249800 -326.02617 -326.02617 -36.141227 49.919732 -442.88361 284.54019 -326.02617 0 1249900 -326.02704 -326.02704 -3.7340686 -5.3157306 1.2989841 -7.1854594 -326.02704 0 1250000 -326.02705 -326.02705 1.1056024 -0.20295239 0.66038533 2.8593743 -326.02705 0 1250100 -326.02705 -326.02705 0.054337661 1.0335104 -1.8193785 0.94888102 -326.02705 0 1250200 -326.02705 -326.02705 0.1538005 0.52046277 0.52365865 -0.58271993 -326.02705 0 1250300 -326.02705 -326.02705 -0.0070448747 -0.014019664 -0.021323202 0.014208242 -326.02705 0 1250330 -326.02705 -326.02705 -0.00019682407 0.0023730798 0.0012023468 -0.0041658988 -326.02705 0 Loop time of 0.788653 on 1 procs for 533 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.025921441 -326.027049549 -326.027049549 Force two-norm initial, final = 0.612402 7.30748e-06 Force max component initial, final = 0.556948 5.20248e-06 Final line search alpha, max atom move = 1 5.20248e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64468 | 0.64468 | 0.64468 | 0.0 | 81.74 Neigh | 0.046729 | 0.046729 | 0.046729 | 0.0 | 5.93 Comm | 0.026788 | 0.026788 | 0.026788 | 0.0 | 3.40 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.13 Other | | 0.06928 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 66 Dangerous builds = 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 : 1250330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250330 -325.99139 -325.99139 29.31865 -121.10348 -10.045818 219.10525 -325.99139 0 1250400 -325.99175 -325.99175 -3.1856774 -11.77094 -0.47840337 2.6923107 -325.99175 0 1250500 -325.99176 -325.99176 1.3646699 0.68470955 0.60428871 2.8050115 -325.99176 0 1250600 -325.99176 -325.99176 0.27865221 -0.24544043 0.53331575 0.54808131 -325.99176 0 1250700 -325.99176 -325.99176 -0.026136075 -0.026965624 -0.030596459 -0.020846144 -325.99176 0 1250800 -325.99176 -325.99176 8.1306516e-05 6.6501777e-05 0.00023452258 -5.7104806e-05 -325.99176 0 1250847 -325.99176 -325.99176 -4.3944601e-05 5.1873482e-06 -0.00010995457 -2.7066579e-05 -325.99176 0 Loop time of 0.734607 on 1 procs for 517 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.991390892 -325.991758411 -325.991758411 Force two-norm initial, final = 0.325267 3.85874e-07 Force max component initial, final = 0.273672 1.37343e-07 Final line search alpha, max atom move = 1 1.37343e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62039 | 0.62039 | 0.62039 | 0.0 | 84.45 Neigh | 0.022198 | 0.022198 | 0.022198 | 0.0 | 3.02 Comm | 0.023929 | 0.023929 | 0.023929 | 0.0 | 3.26 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.14 Other | | 0.06691 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250847 -325.97978 -325.97978 -12.214691 -53.684391 -20.703213 37.743532 -325.97978 0 1250900 -325.9798 -325.9798 0.37285937 0.53112253 0.30446148 0.2829941 -325.9798 0 1251000 -325.9798 -325.9798 0.062366474 0.11147377 0.023333182 0.05229247 -325.9798 0 1251100 -325.9798 -325.9798 0.018251186 0.07267866 -0.08336422 0.065439118 -325.9798 0 1251194 -325.9798 -325.9798 7.6277882e-05 -0.0075331963 0.003037591 0.0047244389 -325.9798 0 Loop time of 0.481362 on 1 procs for 347 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.979775916 -325.979803803 -325.979803803 Force two-norm initial, final = 0.0905729 2.44629e-05 Force max component initial, final = 0.0670574 9.4099e-06 Final line search alpha, max atom move = 1 9.4099e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41514 | 0.41514 | 0.41514 | 0.0 | 86.24 Neigh | 0.0055571 | 0.0055571 | 0.0055571 | 0.0 | 1.15 Comm | 0.015161 | 0.015161 | 0.015161 | 0.0 | 3.15 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.14 Other | | 0.04477 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251194 -325.99147 -325.99147 -20.09261 38.062446 -6.3634886 -91.976788 -325.99147 0 1251200 -325.99151 -325.99151 -12.88371 -19.352305 -26.779456 7.4806317 -325.99151 0 1251300 -325.99153 -325.99153 -1.6195801 1.4631581 -5.0997822 -1.2221163 -325.99153 0 1251400 -325.99153 -325.99153 -0.92901372 -0.11305832 -2.4057083 -0.26827459 -325.99153 0 1251500 -325.99153 -325.99153 -0.065826641 0.91677514 -1.230216 0.1159609 -325.99153 0 1251588 -325.99153 -325.99153 0.047207322 0.045320552 0.044638237 0.051663176 -325.99153 0 Loop time of 0.557053 on 1 procs for 394 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 = -325.991465751 -325.991529474 -325.991529474 Force two-norm initial, final = 0.129591 0.000116553 Force max component initial, final = 0.114888 6.45329e-05 Final line search alpha, max atom move = 1 6.45329e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47315 | 0.47315 | 0.47315 | 0.0 | 84.94 Neigh | 0.01394 | 0.01394 | 0.01394 | 0.0 | 2.50 Comm | 0.018015 | 0.018015 | 0.018015 | 0.0 | 3.23 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.14 Other | | 0.05105 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251588 -326.02564 -326.02564 -25.452944 144.77875 -6.6775763 -214.46001 -326.02564 0 1251600 -326.02594 -326.02594 3.2629223 -8.271568 -2.8097402 20.870075 -326.02594 0 1251700 -326.02599 -326.02599 0.51715742 -0.8525302 -2.3510907 4.7550931 -326.02599 0 1251800 -326.02599 -326.02599 -1.8516973 -1.2837109 -2.6441891 -1.627192 -326.02599 0 1251900 -326.02599 -326.02599 0.07821978 -0.29077609 0.53589784 -0.010462404 -326.02599 0 1252000 -326.02599 -326.02599 0.0046920005 0.0031210822 0.0025241001 0.0084308193 -326.02599 0 1252100 -326.02599 -326.02599 0.003043926 0.0082524153 -0.0017499126 0.0026292754 -326.02599 0 1252200 -326.02599 -326.02599 0.00012918059 -0.0007209328 0.00091680741 0.00019166715 -326.02599 0 1252267 -326.02599 -326.02599 -7.2556945e-05 -0.00012726005 -1.7756565e-05 -7.2654221e-05 -326.02599 0 Loop time of 0.953903 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 = -326.025643903 -326.025986979 -326.025986979 Force two-norm initial, final = 0.334815 2.3084e-07 Force max component initial, final = 0.267874 1.58937e-07 Final line search alpha, max atom move = 1 1.58937e-07 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81192 | 0.81192 | 0.81192 | 0.0 | 85.12 Neigh | 0.022289 | 0.022289 | 0.022289 | 0.0 | 2.34 Comm | 0.0307 | 0.0307 | 0.0307 | 0.0 | 3.22 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.0013103 | 0.0013103 | 0.0013103 | 0.0 | 0.14 Other | | 0.0875 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252267 -326.08227 -326.08227 -98.320215 163.68059 -23.987574 -434.65366 -326.08227 0 1252300 -326.08329 -326.08329 -22.542493 -3.0599093 -5.0950288 -59.47254 -326.08329 0 1252400 -326.08339 -326.08339 2.7918298 -11.998563 8.5689129 11.80514 -326.08339 0 1252500 -326.0834 -326.0834 -0.23780557 -1.2924253 0.11236247 0.46664611 -326.0834 0 1252600 -326.0834 -326.0834 1.2824129 0.49518007 -0.31440734 3.666466 -326.0834 0 1252700 -326.0834 -326.0834 0.072790175 0.10455442 0.043211767 0.070604336 -326.0834 0 1252781 -326.0834 -326.0834 0.0094173873 0.015055752 0.0030538235 0.010142586 -326.0834 0 Loop time of 0.786371 on 1 procs for 514 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 = -326.082273299 -326.083401833 -326.083401833 Force two-norm initial, final = 0.599366 2.48958e-05 Force max component initial, final = 0.542884 1.88006e-05 Final line search alpha, max atom move = 1 1.88006e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61486 | 0.61486 | 0.61486 | 0.0 | 78.19 Neigh | 0.075269 | 0.075269 | 0.075269 | 0.0 | 9.57 Comm | 0.028364 | 0.028364 | 0.028364 | 0.0 | 3.61 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.13 Other | | 0.06673 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252781 -326.1604 -326.1604 -100.40809 258.94977 -22.516092 -537.65795 -326.1604 0 1252800 -326.16207 -326.16207 -11.086811 -25.458716 -27.722677 19.920959 -326.16207 0 1252900 -326.16231 -326.16231 -2.5192395 -3.5747308 -5.0769452 1.0939576 -326.16231 0 1253000 -326.16233 -326.16233 -2.1112268 0.10366672 -2.1657982 -4.2715489 -326.16233 0 1253100 -326.16233 -326.16233 1.4640215 1.338848 2.8652938 0.18792283 -326.16233 0 1253200 -326.16233 -326.16233 0.019705518 0.12172075 -0.02546553 -0.037138665 -326.16233 0 1253300 -326.16233 -326.16233 0.0029910435 0.0059162181 -0.0054834612 0.0085403736 -326.16233 0 1253321 -326.16233 -326.16233 -0.0075280037 -0.013836845 -0.005948227 -0.0027989387 -326.16233 0 Loop time of 0.836133 on 1 procs for 540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.160402502 -326.162326946 -326.162326946 Force two-norm initial, final = 0.771081 1.94841e-05 Force max component initial, final = 0.671446 1.7275e-05 Final line search alpha, max atom move = 1 1.7275e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64784 | 0.64784 | 0.64784 | 0.0 | 77.48 Neigh | 0.085987 | 0.085987 | 0.085987 | 0.0 | 10.28 Comm | 0.030475 | 0.030475 | 0.030475 | 0.0 | 3.64 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.12 Other | | 0.0706 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 124 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253321 -326.25763 -326.25763 -131.5894 323.76485 -11.892538 -706.6405 -326.25763 0 1253400 -326.26066 -326.26066 16.110997 -2.6049528 -15.755745 66.69369 -326.26066 0 1253500 -326.26071 -326.26071 0.84714578 -1.3205608 0.93295872 2.9290395 -326.26071 0 1253600 -326.26071 -326.26071 0.64279976 -0.71543407 1.7689237 0.8749096 -326.26071 0 1253700 -326.26071 -326.26071 -0.027719733 -0.066538318 0.087124222 -0.1037451 -326.26071 0 1253800 -326.26071 -326.26071 -0.003718383 -0.0040428381 -0.010293716 0.0031814055 -326.26071 0 1253880 -326.26071 -326.26071 -0.0005983828 -0.00055375177 -0.00054921639 -0.00069218022 -326.26071 0 Loop time of 0.839078 on 1 procs for 559 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.257633879 -326.260714795 -326.260714795 Force two-norm initial, final = 1.0002 1.42386e-06 Force max component initial, final = 0.882346 8.6439e-07 Final line search alpha, max atom move = 1 8.6439e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67311 | 0.67311 | 0.67311 | 0.0 | 80.22 Neigh | 0.062629 | 0.062629 | 0.062629 | 0.0 | 7.46 Comm | 0.029283 | 0.029283 | 0.029283 | 0.0 | 3.49 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.13 Other | | 0.07282 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253880 -326.37092 -326.37092 -189.7709 295.16901 -39.50732 -824.9744 -326.37092 0 1253900 -326.37481 -326.37481 -39.598267 -31.805103 -23.604319 -63.385381 -326.37481 0 1254000 -326.37549 -326.37549 -15.860666 2.6825717 -22.947942 -27.316628 -326.37549 0 1254100 -326.37553 -326.37553 -0.80854581 -1.0300742 -2.2349701 0.83940686 -326.37553 0 1254200 -326.37553 -326.37553 -0.82158029 -1.7504001 -0.19521867 -0.51912206 -326.37553 0 1254300 -326.37553 -326.37553 -0.060349356 -0.14036708 -0.21735153 0.17667054 -326.37553 0 1254400 -326.37553 -326.37553 0.07286065 0.00045235686 0.14344531 0.074684284 -326.37553 0 1254500 -326.37553 -326.37553 0.036753888 0.063917671 0.043977184 0.0023668077 -326.37553 0 1254600 -326.37553 -326.37553 0.0035397286 0.0042275286 0.0023463778 0.0040452793 -326.37553 0 1254640 -326.37553 -326.37553 0.00057822896 0.0014579733 -0.00086810153 0.0011448151 -326.37553 0 Loop time of 1.13742 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.37091891 -326.375531799 -326.375531799 Force two-norm initial, final = 1.1312 4.96608e-06 Force max component initial, final = 1.02991 1.81919e-06 Final line search alpha, max atom move = 1 1.81919e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90839 | 0.90839 | 0.90839 | 0.0 | 79.86 Neigh | 0.088575 | 0.088575 | 0.088575 | 0.0 | 7.79 Comm | 0.040033 | 0.040033 | 0.040033 | 0.0 | 3.52 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.02 Modify | 0.0014539 | 0.0014539 | 0.0014539 | 0.0 | 0.13 Other | | 0.09871 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 128 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254640 -326.49759 -326.49759 -174.43166 365.52093 -35.809151 -853.00675 -326.49759 0 1254700 -326.50239 -326.50239 -8.2883899 12.055173 -38.787338 1.8669962 -326.50239 0 1254800 -326.50252 -326.50252 -1.7009354 -7.034892 0.33628983 1.595796 -326.50252 0 1254900 -326.50253 -326.50253 0.79322336 1.6419518 -1.2383771 1.9760953 -326.50253 0 1255000 -326.50253 -326.50253 -1.4542143 2.9576796 -4.0859458 -3.2343768 -326.50253 0 1255100 -326.50253 -326.50253 -0.10242464 -0.37241624 -0.024131382 0.089273713 -326.50253 0 1255200 -326.50253 -326.50253 -0.11529793 0.22043914 -0.19364727 -0.37268566 -326.50253 0 1255300 -326.50253 -326.50253 -0.072544 -0.11288799 -0.027300281 -0.07744373 -326.50253 0 1255400 -326.50253 -326.50253 0.00045172877 0.017758931 -0.019739119 0.0033353744 -326.50253 0 1255500 -326.50253 -326.50253 -3.6778943e-05 -0.00019137836 -0.00042764657 0.0005086881 -326.50253 0 1255600 -326.50253 -326.50253 8.7159684e-07 6.9255569e-07 7.7562952e-07 1.1466053e-06 -326.50253 0 1255638 -326.50253 -326.50253 -1.1685729e-07 -1.1393001e-07 -1.0642997e-07 -1.3021189e-07 -326.50253 0 Loop time of 1.43929 on 1 procs for 998 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 = -326.497588305 -326.502528156 -326.502528156 Force two-norm initial, final = 1.19942 2.81293e-10 Force max component initial, final = 1.06456 1.62529e-10 Final line search alpha, max atom move = 1 1.62529e-10 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1945 | 1.1945 | 1.1945 | 0.0 | 82.99 Neigh | 0.064342 | 0.064342 | 0.064342 | 0.0 | 4.47 Comm | 0.048015 | 0.048015 | 0.048015 | 0.0 | 3.34 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.02 Modify | 0.0018873 | 0.0018873 | 0.0018873 | 0.0 | 0.13 Other | | 0.1303 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 93 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255638 -326.62978 -326.62978 -181.2226 365.61815 -27.616795 -881.66914 -326.62978 0 1255700 -326.63498 -326.63498 57.461855 101.16405 55.222954 15.998564 -326.63498 0 1255800 -326.63518 -326.63518 -0.8238839 5.4335511 -5.0242308 -2.8809719 -326.63518 0 1255900 -326.63519 -326.63519 1.7966162 4.7361468 5.7084244 -5.0547227 -326.63519 0 1256000 -326.63519 -326.63519 -0.49176728 -0.43790506 -0.6693899 -0.36800689 -326.63519 0 1256100 -326.63519 -326.63519 -0.21026106 -0.3134369 -0.16702878 -0.15031749 -326.63519 0 1256200 -326.63519 -326.63519 0.0042331561 0.002676977 0.0056385612 0.0043839301 -326.63519 0 1256300 -326.63519 -326.63519 8.8253855e-06 2.1066313e-06 1.110833e-05 1.3261195e-05 -326.63519 0 1256400 -326.63519 -326.63519 -5.1636238e-08 -6.6536756e-08 -1.6939311e-08 -7.1432647e-08 -326.63519 0 1256466 -326.63519 -326.63519 1.0056384e-09 3.0206394e-10 1.6856283e-09 1.029223e-09 -326.63519 0 Loop time of 1.20729 on 1 procs for 828 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.629781663 -326.63518662 -326.63518662 Force two-norm initial, final = 1.23392 3.31554e-12 Force max component initial, final = 1.10007 2.10289e-12 Final line search alpha, max atom move = 1 2.10289e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98293 | 0.98293 | 0.98293 | 0.0 | 81.42 Neigh | 0.07443 | 0.07443 | 0.07443 | 0.0 | 6.17 Comm | 0.04129 | 0.04129 | 0.04129 | 0.0 | 3.42 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.0015955 | 0.0015955 | 0.0015955 | 0.0 | 0.13 Other | | 0.1068 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256466 -326.76063 -326.76063 -243.90306 242.02075 -16.254579 -957.47536 -326.76063 0 1256500 -326.76613 -326.76613 -11.913321 39.837715 -39.968263 -35.609415 -326.76613 0 1256600 -326.76649 -326.76649 -2.0747027 1.4533594 -2.1070557 -5.5704119 -326.76649 0 1256700 -326.76649 -326.76649 1.6271429 1.6424471 3.7777299 -0.53874839 -326.76649 0 1256800 -326.76649 -326.76649 0.43065246 -1.1311065 2.4790036 -0.055939692 -326.76649 0 1256900 -326.76649 -326.76649 -0.019855645 -0.0086294636 -0.018476868 -0.032460602 -326.76649 0 1257000 -326.76649 -326.76649 -0.0010775717 0.00010675115 -0.0029950784 -0.00034438795 -326.76649 0 1257100 -326.76649 -326.76649 9.1561878e-07 4.6074787e-06 -5.9190282e-06 4.0584058e-06 -326.76649 0 1257156 -326.76649 -326.76649 -6.1843493e-08 5.0491711e-08 -6.1506112e-08 -1.7451608e-07 -326.76649 0 Loop time of 1.00156 on 1 procs for 690 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 = -326.760630744 -326.766489606 -326.766489606 Force two-norm initial, final = 1.27405 4.3892e-10 Force max component initial, final = 1.19437 2.17725e-10 Final line search alpha, max atom move = 1 2.17725e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82114 | 0.82114 | 0.82114 | 0.0 | 81.99 Neigh | 0.055731 | 0.055731 | 0.055731 | 0.0 | 5.56 Comm | 0.034053 | 0.034053 | 0.034053 | 0.0 | 3.40 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.0013258 | 0.0013258 | 0.0013258 | 0.0 | 0.13 Other | | 0.08913 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 81 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257156 -326.8819 -326.8819 -242.07443 151.39039 4.5211561 -882.13482 -326.8819 0 1257200 -326.88667 -326.88667 -32.747068 -35.507953 -47.562022 -15.171228 -326.88667 0 1257300 -326.88694 -326.88694 3.6427848 12.093814 -0.97398625 -0.19147341 -326.88694 0 1257400 -326.88695 -326.88695 0.29589621 -3.9100236 3.7133228 1.0843894 -326.88695 0 1257500 -326.88695 -326.88695 -1.4804438 -3.0005692 -1.0238584 -0.41690383 -326.88695 0 1257600 -326.88695 -326.88695 -0.76944333 -0.71338426 -0.62520239 -0.96974334 -326.88695 0 1257700 -326.88695 -326.88695 -0.93741201 -0.30152278 -1.6932498 -0.81746347 -326.88695 0 1257800 -326.88695 -326.88695 -0.28135738 -0.42604835 -0.26545074 -0.15257305 -326.88695 0 1257900 -326.88695 -326.88695 -0.11336393 -0.48751378 0.093420848 0.054001137 -326.88695 0 1258000 -326.88695 -326.88695 0.011551346 0.0096537053 0.010141219 0.014859113 -326.88695 0 1258088 -326.88695 -326.88695 3.3621466e-05 4.8554769e-05 4.2777883e-05 9.5317463e-06 -326.88695 0 Loop time of 1.39399 on 1 procs for 932 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.881900455 -326.886951992 -326.886951992 Force two-norm initial, final = 1.15588 1.1208e-07 Force max component initial, final = 1.10006 6.0522e-08 Final line search alpha, max atom move = 1 6.0522e-08 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.111 | 1.111 | 1.111 | 0.0 | 79.70 Neigh | 0.11083 | 0.11083 | 0.11083 | 0.0 | 7.95 Comm | 0.049251 | 0.049251 | 0.049251 | 0.0 | 3.53 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.02 Modify | 0.0018113 | 0.0018113 | 0.0018113 | 0.0 | 0.13 Other | | 0.1208 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 162 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258088 -326.98459 -326.98459 -161.43935 182.75048 13.868448 -680.93698 -326.98459 0 1258100 -326.98719 -326.98719 -18.456948 -16.605437 -8.7873764 -29.978032 -326.98719 0 1258200 -326.98781 -326.98781 5.4460858 15.498184 -16.223729 17.063802 -326.98781 0 1258300 -326.98783 -326.98783 -0.15805979 0.45219363 1.0956886 -2.0220616 -326.98783 0 1258400 -326.98783 -326.98783 0.12526122 0.54294708 -0.13560547 -0.031557944 -326.98783 0 1258500 -326.98783 -326.98783 0.07595352 0.1912944 0.0032896135 0.033276546 -326.98783 0 1258600 -326.98783 -326.98783 0.0086620116 0.12273301 -0.0040362045 -0.092710772 -326.98783 0 1258692 -326.98783 -326.98783 -0.0038062629 -0.007108568 -0.0041347424 -0.00017547834 -326.98783 0 Loop time of 0.885206 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.984593042 -326.987826411 -326.987826411 Force two-norm initial, final = 0.912578 1.12722e-05 Force max component initial, final = 0.84891 8.85889e-06 Final line search alpha, max atom move = 1 8.85889e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7209 | 0.7209 | 0.7209 | 0.0 | 81.44 Neigh | 0.054699 | 0.054699 | 0.054699 | 0.0 | 6.18 Comm | 0.030317 | 0.030317 | 0.030317 | 0.0 | 3.42 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.13 Other | | 0.07793 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258692 -327.05758 -327.05758 -132.70639 56.834231 60.428487 -515.38188 -327.05758 0 1258700 -327.05868 -327.05868 33.200871 35.968513 90.386145 -26.752046 -327.05868 0 1258800 -327.05921 -327.05921 -18.147135 -3.987762 -17.530775 -32.922868 -327.05921 0 1258900 -327.05926 -327.05926 1.5463632 -5.2034932 1.3017861 8.5407966 -327.05926 0 1259000 -327.05927 -327.05927 -0.043655607 1.311802 -0.054616396 -1.3881524 -327.05927 0 1259100 -327.05927 -327.05927 -0.12340303 -1.1159466 -0.11863045 0.86436798 -327.05927 0 1259200 -327.05927 -327.05927 0.09286938 0.087948042 0.095498838 0.095161261 -327.05927 0 1259300 -327.05927 -327.05927 8.6481094e-05 -0.0028980429 -0.0024395639 0.0055970501 -327.05927 0 1259400 -327.05927 -327.05927 0.0011119797 -0.014522821 0.0086245648 0.0092341957 -327.05927 0 1259454 -327.05927 -327.05927 5.0307859e-05 -1.7318232e-05 3.3358188e-05 0.00013488362 -327.05927 0 Loop time of 1.23846 on 1 procs for 762 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.057575011 -327.059266684 -327.059266684 Force two-norm initial, final = 0.673412 8.36188e-07 Force max component initial, final = 0.642386 1.74626e-07 Final line search alpha, max atom move = 1 1.74626e-07 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90912 | 0.90912 | 0.90912 | 0.0 | 73.41 Neigh | 0.18021 | 0.18021 | 0.18021 | 0.0 | 14.55 Comm | 0.047961 | 0.047961 | 0.047961 | 0.0 | 3.87 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.0014651 | 0.0014651 | 0.0014651 | 0.0 | 0.12 Other | | 0.09947 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 265 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259454 -327.09278 -327.09278 -107.46491 -133.75735 87.637955 -276.27533 -327.09278 0 1259500 -327.09325 -327.09325 -40.05451 -30.149285 -80.122694 -9.8915521 -327.09325 0 1259600 -327.09329 -327.09329 -2.9270537 -2.8157754 -2.0803718 -3.8850138 -327.09329 0 1259700 -327.0933 -327.0933 -0.50194589 -0.5946437 -0.25054248 -0.66065148 -327.0933 0 1259800 -327.0933 -327.0933 0.20811041 -0.0080085131 0.5095054 0.12283435 -327.0933 0 1259900 -327.0933 -327.0933 0.20505261 0.38210302 0.089627894 0.14342691 -327.0933 0 1260000 -327.0933 -327.0933 -0.031597246 -0.011141785 -0.074650951 -0.0089990032 -327.0933 0 1260100 -327.0933 -327.0933 -0.0090903015 0.0051361002 -0.007340672 -0.025066333 -327.0933 0 Loop time of 0.932054 on 1 procs for 646 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.092782075 -327.093296805 -327.093296805 Force two-norm initial, final = 0.408122 4.03411e-05 Force max component initial, final = 0.344307 3.12386e-05 Final line search alpha, max atom move = 1 3.12386e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7724 | 0.7724 | 0.7724 | 0.0 | 82.87 Neigh | 0.043795 | 0.043795 | 0.043795 | 0.0 | 4.70 Comm | 0.031209 | 0.031209 | 0.031209 | 0.0 | 3.35 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.0012214 | 0.0012214 | 0.0012214 | 0.0 | 0.13 Other | | 0.08327 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 64 Dangerous builds = 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 : 1260100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260100 -327.08778 -327.08778 6.4511454 -164.12364 136.29879 47.178286 -327.08778 0 1260200 -327.08785 -327.08785 -3.5355603 -3.8161976 -4.70867 -2.0818134 -327.08785 0 1260300 -327.08786 -327.08786 0.8443705 0.051981851 0.38747086 2.0936588 -327.08786 0 1260400 -327.08786 -327.08786 -0.26142248 0.38545967 -0.010319961 -1.1594071 -327.08786 0 1260500 -327.08786 -327.08786 -0.081187622 -0.19594512 0.0092720487 -0.056889797 -327.08786 0 1260600 -327.08786 -327.08786 0.00012183569 -0.0037946152 -0.0017328861 0.0058930084 -327.08786 0 1260640 -327.08786 -327.08786 0.00085034394 0.0010496458 0.00091377741 0.00058760858 -327.08786 0 Loop time of 0.75492 on 1 procs for 540 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.087777827 -327.087856388 -327.087856388 Force two-norm initial, final = 0.274302 3.23152e-06 Force max component initial, final = 0.204512 1.30812e-06 Final line search alpha, max atom move = 1 1.30812e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64616 | 0.64616 | 0.64616 | 0.0 | 85.59 Neigh | 0.013756 | 0.013756 | 0.013756 | 0.0 | 1.82 Comm | 0.024324 | 0.024324 | 0.024324 | 0.0 | 3.22 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.14 Other | | 0.06947 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260640 -327.04475 -327.04475 135.55914 -170.92521 250.85801 326.74462 -327.04475 0 1260700 -327.04552 -327.04552 3.3368233 -3.1405822 5.7434308 7.4076212 -327.04552 0 1260800 -327.04555 -327.04555 -2.5687827 -2.0860174 0.049042664 -5.6693732 -327.04555 0 1260900 -327.04555 -327.04555 -0.33983231 -0.78269366 0.21230266 -0.44910595 -327.04555 0 1261000 -327.04555 -327.04555 0.012290673 0.010653824 0.015183161 0.011035034 -327.04555 0 1261100 -327.04555 -327.04555 -6.3404641e-05 -0.00027853017 6.8465536e-05 1.9850715e-05 -327.04555 0 1261200 -327.04555 -327.04555 7.6691321e-07 8.6422684e-07 1.006029e-06 4.3048383e-07 -327.04555 0 1261257 -327.04555 -327.04555 -4.8672734e-08 8.4681158e-08 -1.8880722e-08 -2.1181864e-07 -327.04555 0 Loop time of 0.885872 on 1 procs for 617 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.044751966 -327.04554932 -327.04554932 Force two-norm initial, final = 0.569022 3.0328e-10 Force max component initial, final = 0.407155 2.63946e-10 Final line search alpha, max atom move = 1 2.63946e-10 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73745 | 0.73745 | 0.73745 | 0.0 | 83.25 Neigh | 0.037439 | 0.037439 | 0.037439 | 0.0 | 4.23 Comm | 0.029625 | 0.029625 | 0.029625 | 0.0 | 3.34 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0011795 | 0.0011795 | 0.0011795 | 0.0 | 0.13 Other | | 0.07999 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 1261257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261257 -326.97272 -326.97272 116.47184 -342.87712 182.87616 509.41647 -326.97272 0 1261300 -326.97445 -326.97445 -8.9384865 1.241111 -18.995554 -9.0610165 -326.97445 0 1261400 -326.97451 -326.97451 -4.8068394 -10.033255 -0.44164373 -3.9456199 -326.97451 0 1261500 -326.97452 -326.97452 0.47033346 2.1079544 1.1513929 -1.848347 -326.97452 0 1261600 -326.97452 -326.97452 -0.66747484 -0.83384114 -0.83433216 -0.33425123 -326.97452 0 1261700 -326.97452 -326.97452 -0.11325857 -0.041456324 -0.18865837 -0.10966101 -326.97452 0 1261800 -326.97452 -326.97452 0.00042005702 -0.00010151422 0.00023614767 0.0011255376 -326.97452 0 1261900 -326.97452 -326.97452 -1.0429524e-06 -6.0310537e-07 3.2715501e-06 -5.7973019e-06 -326.97452 0 1261943 -326.97452 -326.97452 1.3516956e-05 7.8676925e-06 2.0358703e-05 1.2324473e-05 -326.97452 0 Loop time of 0.987875 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.972716545 -326.974516961 -326.974516961 Force two-norm initial, final = 0.819898 3.14081e-08 Force max component initial, final = 0.63487 2.53716e-08 Final line search alpha, max atom move = 1 2.53716e-08 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82115 | 0.82115 | 0.82115 | 0.0 | 83.12 Neigh | 0.043145 | 0.043145 | 0.043145 | 0.0 | 4.37 Comm | 0.033062 | 0.033062 | 0.033062 | 0.0 | 3.35 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.0013032 | 0.0013032 | 0.0013032 | 0.0 | 0.13 Other | | 0.08902 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261943 -326.88054 -326.88054 152.79176 -385.71684 190.78723 653.30489 -326.88054 0 1262000 -326.88325 -326.88325 2.7934702 27.436125 1.6586738 -20.714388 -326.88325 0 1262100 -326.88336 -326.88336 -2.7476672 -2.5831605 1.492341 -7.1521819 -326.88336 0 1262200 -326.88336 -326.88336 -0.30682105 -0.094899948 0.45408462 -1.2796478 -326.88336 0 1262300 -326.88336 -326.88336 0.04042313 0.053213018 0.09104781 -0.022991438 -326.88336 0 1262400 -326.88336 -326.88336 0.00016409601 -5.48212e-05 0.00043530954 0.00011179969 -326.88336 0 1262473 -326.88336 -326.88336 -1.7202533e-05 -3.7809921e-05 -5.2603672e-08 -1.3745074e-05 -326.88336 0 Loop time of 0.785221 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.880537468 -326.883363786 -326.883363786 Force two-norm initial, final = 1.00322 5.05064e-08 Force max component initial, final = 0.814296 4.71486e-08 Final line search alpha, max atom move = 1 4.71486e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63574 | 0.63574 | 0.63574 | 0.0 | 80.96 Neigh | 0.051934 | 0.051934 | 0.051934 | 0.0 | 6.61 Comm | 0.027196 | 0.027196 | 0.027196 | 0.0 | 3.46 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.13 Other | | 0.06915 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262473 -326.95745 -326.95745 -124.66416 -3.5607685 136.46781 -506.89953 -326.95745 0 1262500 -326.959 -326.959 -31.945489 -61.991555 -74.014723 40.169809 -326.959 0 1262600 -326.95917 -326.95917 -0.801843 -4.0471435 0.59259931 1.0490151 -326.95917 0 1262700 -326.95918 -326.95918 0.73343052 0.60045496 -0.59412883 2.1939654 -326.95918 0 1262800 -326.95918 -326.95918 0.12050342 0.63971393 -0.022620847 -0.25558282 -326.95918 0 1262900 -326.95918 -326.95918 0.14207235 -0.055756685 0.34091173 0.14106202 -326.95918 0 1263000 -326.95918 -326.95918 0.073941996 0.090702122 0.053702781 0.077421085 -326.95918 0 1263100 -326.95918 -326.95918 0.048960309 0.04981027 0.036084401 0.060986255 -326.95918 0 1263200 -326.95918 -326.95918 0.0011946265 -0.018784259 -0.038488998 0.060857136 -326.95918 0 1263238 -326.95918 -326.95918 0.0029016679 0.0034950751 0.0041181566 0.001091772 -326.95918 0 Loop time of 1.11673 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.957449256 -326.95917629 -326.95917629 Force two-norm initial, final = 0.678874 6.90788e-06 Force max component initial, final = 0.631918 5.1326e-06 Final line search alpha, max atom move = 1 5.1326e-06 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91665 | 0.91665 | 0.91665 | 0.0 | 82.08 Neigh | 0.061723 | 0.061723 | 0.061723 | 0.0 | 5.53 Comm | 0.037828 | 0.037828 | 0.037828 | 0.0 | 3.39 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.0014966 | 0.0014966 | 0.0014966 | 0.0 | 0.13 Other | | 0.09877 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263238 -326.86429 -326.86429 172.56211 -391.79563 247.28428 662.19767 -326.86429 0 1263300 -326.86712 -326.86712 10.782009 17.787758 1.1280478 13.430221 -326.86712 0 1263400 -326.86717 -326.86717 -1.0823056 -1.6688651 -0.90701147 -0.6710402 -326.86717 0 1263500 -326.86717 -326.86717 -0.58319437 -0.84380422 -0.99858025 0.092801365 -326.86717 0 1263600 -326.86717 -326.86717 -0.065255771 -0.03673354 -0.079049421 -0.079984353 -326.86717 0 1263700 -326.86717 -326.86717 6.0457877e-06 -0.00058354562 0.00031406424 0.00028761875 -326.86717 0 1263800 -326.86717 -326.86717 1.1092163e-07 -7.511824e-06 8.1552709e-06 -3.1068204e-07 -326.86717 0 1263826 -326.86717 -326.86717 2.1178049e-07 -5.1591013e-07 9.2773902e-07 2.2351259e-07 -326.86717 0 Loop time of 0.859677 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.86428797 -326.867171514 -326.867171514 Force two-norm initial, final = 1.03517 1.79343e-09 Force max component initial, final = 0.825401 1.1564e-09 Final line search alpha, max atom move = 1 1.1564e-09 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70263 | 0.70263 | 0.70263 | 0.0 | 81.73 Neigh | 0.050657 | 0.050657 | 0.050657 | 0.0 | 5.89 Comm | 0.029212 | 0.029212 | 0.029212 | 0.0 | 3.40 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.13 Other | | 0.07589 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263826 -326.76996 -326.76996 178.01465 -377.84117 227.45284 684.43228 -326.76996 0 1263900 -326.77298 -326.77298 2.454408 -7.799331 32.456764 -17.294209 -326.77298 0 1264000 -326.77304 -326.77304 2.8289985 -0.19264173 3.9020658 4.7775714 -326.77304 0 1264100 -326.77304 -326.77304 0.059841481 0.14232622 -0.27693682 0.31413504 -326.77304 0 1264200 -326.77304 -326.77304 -0.057012908 -0.19528322 0.058538238 -0.034293743 -326.77304 0 1264300 -326.77304 -326.77304 -0.0027387276 -0.0066107796 0.0016868141 -0.0032922173 -326.77304 0 1264400 -326.77304 -326.77304 5.0993736e-05 0.00044021302 0.00046607654 -0.00075330835 -326.77304 0 1264468 -326.77304 -326.77304 0.00015154689 0.00084071239 0.00060175701 -0.00098782872 -326.77304 0 Loop time of 0.939833 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.769959613 -326.773041214 -326.773041214 Force two-norm initial, final = 1.04403 1.79896e-06 Force max component initial, final = 0.853275 1.23141e-06 Final line search alpha, max atom move = 1 1.23141e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7694 | 0.7694 | 0.7694 | 0.0 | 81.87 Neigh | 0.054035 | 0.054035 | 0.054035 | 0.0 | 5.75 Comm | 0.031909 | 0.031909 | 0.031909 | 0.0 | 3.40 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.0012193 | 0.0012193 | 0.0012193 | 0.0 | 0.13 Other | | 0.08304 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 77 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264468 -326.68259 -326.68259 184.97941 -355.36469 224.06513 686.23779 -326.68259 0 1264500 -326.68522 -326.68522 -89.312277 -94.0588 -153.4111 -20.466926 -326.68522 0 1264600 -326.68542 -326.68542 6.1264904 -4.4404954 8.2493648 14.570602 -326.68542 0 1264700 -326.68542 -326.68542 0.57227267 0.35205339 0.18663884 1.1781258 -326.68542 0 1264800 -326.68543 -326.68543 0.70626208 0.72015478 2.1736995 -0.77506807 -326.68543 0 1264900 -326.68543 -326.68543 0.69653638 -0.059148833 0.17109444 1.9776635 -326.68543 0 1265000 -326.68543 -326.68543 0.36205761 0.23210261 0.26968572 0.5843845 -326.68543 0 1265100 -326.68543 -326.68543 -0.28482904 -0.26401712 -0.23707873 -0.35339126 -326.68543 0 1265200 -326.68543 -326.68543 -8.310346e-05 -0.00017681378 0.0046048324 -0.004677329 -326.68543 0 1265300 -326.68543 -326.68543 5.5917966e-08 2.9194661e-09 1.3017231e-08 1.518172e-07 -326.68543 0 1265329 -326.68543 -326.68543 -1.8305805e-07 -2.1462504e-06 1.2282033e-06 3.6887301e-07 -326.68543 0 Loop time of 1.24549 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.682586338 -326.685434503 -326.685434503 Force two-norm initial, final = 1.0296 3.13155e-09 Force max component initial, final = 0.855724 2.67768e-09 Final line search alpha, max atom move = 1 2.67768e-09 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0345 | 1.0345 | 1.0345 | 0.0 | 83.06 Neigh | 0.0561 | 0.0561 | 0.0561 | 0.0 | 4.50 Comm | 0.041625 | 0.041625 | 0.041625 | 0.0 | 3.34 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.02 Modify | 0.001622 | 0.001622 | 0.001622 | 0.0 | 0.13 Other | | 0.1114 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265329 -326.60824 -326.60824 129.97519 -299.61053 140.88234 548.65377 -326.60824 0 1265400 -326.6101 -326.6101 -0.29971191 27.624502 -0.53929682 -27.984341 -326.6101 0 1265500 -326.61013 -326.61013 0.48120772 -2.2382775 1.330255 2.3516457 -326.61013 0 1265600 -326.61013 -326.61013 0.74991168 0.28278627 0.89358676 1.073362 -326.61013 0 1265700 -326.61013 -326.61013 -0.0052756985 -0.08801313 -0.066815217 0.13900125 -326.61013 0 1265800 -326.61013 -326.61013 -0.0089113595 0.013168171 -0.039056621 -0.00084562814 -326.61013 0 1265900 -326.61013 -326.61013 -0.0075559676 -0.014654196 0.0056961995 -0.013709906 -326.61013 0 1266000 -326.61013 -326.61013 -0.0019975211 0.00087332198 -0.0033782006 -0.0034876845 -326.61013 0 1266010 -326.61013 -326.61013 -0.014674629 -0.013656067 -0.028940152 -0.0014276677 -326.61013 0 Loop time of 0.997247 on 1 procs for 681 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 = -326.608236682 -326.610130913 -326.610130913 Force two-norm initial, final = 0.82271 4.07167e-05 Force max component initial, final = 0.684349 3.60999e-05 Final line search alpha, max atom move = 1 3.60999e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81209 | 0.81209 | 0.81209 | 0.0 | 81.43 Neigh | 0.06162 | 0.06162 | 0.06162 | 0.0 | 6.18 Comm | 0.034146 | 0.034146 | 0.034146 | 0.0 | 3.42 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0012937 | 0.0012937 | 0.0012937 | 0.0 | 0.13 Other | | 0.08792 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266010 -326.54886 -326.54886 87.34602 -260.6538 92.805278 429.88658 -326.54886 0 1266100 -326.55002 -326.55002 -1.2262578 -2.8134529 -1.6685897 0.80326911 -326.55002 0 1266200 -326.55002 -326.55002 -0.17263327 1.5745741 1.513835 -3.6063089 -326.55002 0 1266300 -326.55002 -326.55002 0.55845612 0.8294212 -0.16737606 1.0133232 -326.55002 0 1266400 -326.55002 -326.55002 0.038841412 0.041997967 0.028829864 0.045696404 -326.55002 0 1266445 -326.55002 -326.55002 -0.005494715 -0.007958663 -0.00058016279 -0.0079453191 -326.55002 0 Loop time of 0.63633 on 1 procs for 435 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.548855293 -326.550016834 -326.550016834 Force two-norm initial, final = 0.655641 2.88504e-05 Force max component initial, final = 0.53629 9.93105e-06 Final line search alpha, max atom move = 1 9.93105e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51992 | 0.51992 | 0.51992 | 0.0 | 81.71 Neigh | 0.037609 | 0.037609 | 0.037609 | 0.0 | 5.91 Comm | 0.021595 | 0.021595 | 0.021595 | 0.0 | 3.39 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.13 Other | | 0.05627 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 54 Dangerous builds = 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 : 1266445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266445 -326.50824 -326.50824 54.638215 -186.87806 56.222331 294.57037 -326.50824 0 1266500 -326.50877 -326.50877 6.1897629 -3.8122172 -13.621291 36.002797 -326.50877 0 1266600 -326.50879 -326.50879 -0.38967651 -3.7097252 1.4787474 1.0619483 -326.50879 0 1266700 -326.50879 -326.50879 0.27760813 0.40071713 0.12419213 0.30791511 -326.50879 0 1266800 -326.50879 -326.50879 -0.00064951268 0.005914813 0.0066076156 -0.014470967 -326.50879 0 1266900 -326.50879 -326.50879 5.9959383e-06 8.8773129e-05 -6.52993e-05 -5.4860139e-06 -326.50879 0 1266961 -326.50879 -326.50879 -7.3392007e-06 0.0001208345 6.2264776e-05 -0.00020511688 -326.50879 0 Loop time of 0.746284 on 1 procs for 516 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.508243959 -326.508786822 -326.508786822 Force two-norm initial, final = 0.452831 3.08518e-07 Force max component initial, final = 0.36752 2.55899e-07 Final line search alpha, max atom move = 1 2.55899e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61683 | 0.61683 | 0.61683 | 0.0 | 82.65 Neigh | 0.036298 | 0.036298 | 0.036298 | 0.0 | 4.86 Comm | 0.025095 | 0.025095 | 0.025095 | 0.0 | 3.36 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.13 Other | | 0.06692 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 52 Dangerous builds = 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 : 1266961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266961 -326.48725 -326.48725 37.66434 -76.794954 36.10307 153.6849 -326.48725 0 1267000 -326.48739 -326.48739 -0.41472299 -15.154492 2.1605351 11.749788 -326.48739 0 1267100 -326.4874 -326.4874 -0.0095188785 -0.02567698 -0.0075682482 0.0046885927 -326.4874 0 1267200 -326.4874 -326.4874 -0.017637711 -0.012202513 -0.02575252 -0.014958102 -326.4874 0 1267300 -326.4874 -326.4874 -0.00087445036 0.0011377705 -0.011868804 0.0081076826 -326.4874 0 1267400 -326.4874 -326.4874 7.446401e-08 -6.9630947e-08 2.9288377e-07 1.3920614e-10 -326.4874 0 1267474 -326.4874 -326.4874 -1.9768366e-08 6.9700983e-08 -1.2936674e-07 3.6065797e-10 -326.4874 0 Loop time of 0.71983 on 1 procs for 513 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.487247732 -326.487401426 -326.487401426 Force two-norm initial, final = 0.225806 1.8499e-10 Force max component initial, final = 0.191758 1.61419e-10 Final line search alpha, max atom move = 1 1.61419e-10 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61546 | 0.61546 | 0.61546 | 0.0 | 85.50 Neigh | 0.014039 | 0.014039 | 0.014039 | 0.0 | 1.95 Comm | 0.023017 | 0.023017 | 0.023017 | 0.0 | 3.20 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.14 Other | | 0.06619 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 20 Dangerous builds = 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 : 1267474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267474 -326.48656 -326.48656 2.7435894 6.1296442 0.98419455 1.1169295 -326.48656 0 1267500 -326.48657 -326.48657 -0.83891972 -2.8981514 0.55048164 -0.16908942 -326.48657 0 1267600 -326.48657 -326.48657 0.054015382 0.12030915 0.031468778 0.010268213 -326.48657 0 1267700 -326.48657 -326.48657 0.069133698 0.084942232 0.13241441 -0.0099555442 -326.48657 0 1267800 -326.48657 -326.48657 0.043044844 -0.048588552 0.03789294 0.13983014 -326.48657 0 1267900 -326.48657 -326.48657 -0.085239575 0.05787027 -0.12180859 -0.1917804 -326.48657 0 1268000 -326.48657 -326.48657 -0.0019666285 0.12760365 0.0056444554 -0.13914799 -326.48657 0 1268100 -326.48657 -326.48657 -0.011354429 -0.0079864167 -0.015035197 -0.011041672 -326.48657 0 1268192 -326.48657 -326.48657 0.0025989967 -0.0019734889 0.014212339 -0.0044418604 -326.48657 0 Loop time of 0.986706 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 = energy tolerance Energy initial, next-to-last, final = -326.486559566 -326.486570951 -326.486570951 Force two-norm initial, final = 0.0170804 1.91085e-05 Force max component initial, final = 0.00764853 1.77341e-05 Final line search alpha, max atom move = 1 1.77341e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85612 | 0.85612 | 0.85612 | 0.0 | 86.77 Neigh | 0.0055566 | 0.0055566 | 0.0055566 | 0.0 | 0.56 Comm | 0.030955 | 0.030955 | 0.030955 | 0.0 | 3.14 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.0013552 | 0.0013552 | 0.0013552 | 0.0 | 0.14 Other | | 0.09254 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268192 -326.50681 -326.50681 -33.302118 106.09005 -53.687527 -152.30888 -326.50681 0 1268200 -326.50692 -326.50692 -2.095834 0.64375724 -15.383085 8.4518255 -326.50692 0 1268300 -326.50697 -326.50697 -2.2877425 -4.1136858 2.8632826 -5.6128243 -326.50697 0 1268400 -326.50697 -326.50697 -0.64901619 -0.15254111 -0.49152453 -1.3029829 -326.50697 0 1268500 -326.50697 -326.50697 -0.26601096 -0.50360577 0.30065528 -0.59508239 -326.50697 0 1268600 -326.50697 -326.50697 0.048449128 0.32807583 -0.18874464 0.0060161868 -326.50697 0 1268700 -326.50697 -326.50697 0.0012876185 0.0021015499 0.0017279945 3.3310973e-05 -326.50697 0 1268781 -326.50697 -326.50697 -0.00033926695 -0.00024131549 -0.00045754101 -0.00031894435 -326.50697 0 Loop time of 0.828373 on 1 procs for 589 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 = -326.506805562 -326.506969475 -326.506969475 Force two-norm initial, final = 0.247608 9.65816e-07 Force max component initial, final = 0.19005 5.70916e-07 Final line search alpha, max atom move = 1 5.70916e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7037 | 0.7037 | 0.7037 | 0.0 | 84.95 Neigh | 0.020821 | 0.020821 | 0.020821 | 0.0 | 2.51 Comm | 0.026644 | 0.026644 | 0.026644 | 0.0 | 3.22 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.14 Other | | 0.07593 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268781 -326.54831 -326.54831 -53.004218 210.99923 -75.446367 -294.56552 -326.54831 0 1268800 -326.54879 -326.54879 20.551103 0.35734308 67.965253 -6.6692877 -326.54879 0 1268900 -326.54888 -326.54888 0.93673552 5.2559227 -6.6504123 4.2046962 -326.54888 0 1269000 -326.54888 -326.54888 0.076219896 -0.17567895 0.9202769 -0.51593826 -326.54888 0 1269100 -326.54888 -326.54888 0.0018117123 0.39101911 0.40038575 -0.78596973 -326.54888 0 1269200 -326.54888 -326.54888 -0.023730449 -0.028251629 -0.027945 -0.014994719 -326.54888 0 1269300 -326.54888 -326.54888 -0.0020313849 -0.0031410699 -0.0018262245 -0.0011268604 -326.54888 0 1269400 -326.54888 -326.54888 -0.0055509169 -0.0052901228 -0.0050667443 -0.0062958836 -326.54888 0 1269500 -326.54888 -326.54888 3.2017857e-06 2.8425341e-06 3.3639763e-06 3.3988467e-06 -326.54888 0 1269600 -326.54888 -326.54888 -3.4782353e-09 6.3945861e-08 -5.4847563e-08 -1.9533004e-08 -326.54888 0 1269700 -326.54888 -326.54888 -2.6568907e-09 1.8138609e-09 -6.7268227e-09 -3.0577104e-09 -326.54888 0 1269726 -326.54888 -326.54888 -1.73397e-08 -3.6155753e-08 -1.1118538e-08 -4.7448082e-09 -326.54888 0 Loop time of 1.34978 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.548306153 -326.548884938 -326.548884938 Force two-norm initial, final = 0.473265 5.16594e-11 Force max component initial, final = 0.367542 4.51039e-11 Final line search alpha, max atom move = 1 4.51039e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1309 | 1.1309 | 1.1309 | 0.0 | 83.78 Neigh | 0.048758 | 0.048758 | 0.048758 | 0.0 | 3.61 Comm | 0.044497 | 0.044497 | 0.044497 | 0.0 | 3.30 Output | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.02 Modify | 0.0018148 | 0.0018148 | 0.0018148 | 0.0 | 0.13 Other | | 0.1235 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 70 Dangerous builds = 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 : 1269726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269726 -326.60989 -326.60989 -53.271327 299.98346 -81.893553 -377.90389 -326.60989 0 1269800 -326.61093 -326.61093 -9.1265808 -11.710667 -25.157315 9.4882397 -326.61093 0 1269900 -326.61096 -326.61096 -0.018563531 0.22283119 1.192041 -1.4705628 -326.61096 0 1270000 -326.61096 -326.61096 0.49507753 -0.22269996 2.2841805 -0.57624796 -326.61096 0 1270100 -326.61096 -326.61096 -1.2225101 -1.8744313 -0.80080406 -0.99229487 -326.61096 0 1270200 -326.61096 -326.61096 -0.01330505 -0.031929414 -0.025258364 0.017272627 -326.61096 0 1270300 -326.61096 -326.61096 -0.0028890971 -0.013012711 0.00015190667 0.0041935131 -326.61096 0 1270400 -326.61096 -326.61096 -0.0062287509 0.00057678185 -0.0085363352 -0.010726699 -326.61096 0 1270500 -326.61096 -326.61096 1.9299909e-07 -4.4899742e-06 4.5794431e-06 4.8952842e-07 -326.61096 0 1270600 -326.61096 -326.61096 -4.2418911e-10 7.8144945e-09 3.3572661e-09 -1.2444328e-08 -326.61096 0 1270700 -326.61096 -326.61096 -5.8188038e-08 -2.5927534e-08 -9.5401256e-08 -5.3235325e-08 -326.61096 0 1270742 -326.61096 -326.61096 -9.3414714e-09 -3.4946515e-09 -8.4651452e-09 -1.6064618e-08 -326.61096 0 Loop time of 1.45303 on 1 procs for 1016 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.609886412 -326.610961468 -326.610961468 Force two-norm initial, final = 0.627706 2.47887e-11 Force max component initial, final = 0.471478 2.00443e-11 Final line search alpha, max atom move = 1 2.00443e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2157 | 1.2157 | 1.2157 | 0.0 | 83.66 Neigh | 0.055345 | 0.055345 | 0.055345 | 0.0 | 3.81 Comm | 0.048108 | 0.048108 | 0.048108 | 0.0 | 3.31 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.02 Modify | 0.0019622 | 0.0019622 | 0.0019622 | 0.0 | 0.14 Other | | 0.1316 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 78 Dangerous builds = 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 : 1270742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270742 -326.68595 -326.68595 -126.84196 293.02495 -138.5005 -535.05033 -326.68595 0 1270800 -326.68779 -326.68779 -4.1805114 24.009118 -15.064316 -21.486336 -326.68779 0 1270900 -326.68784 -326.68784 -4.832251 -7.2716012 -5.6575509 -1.5676008 -326.68784 0 1271000 -326.68784 -326.68784 1.0451929 0.17378201 1.1724241 1.7893725 -326.68784 0 1271100 -326.68784 -326.68784 0.014242724 0.31242436 -0.13092801 -0.13876818 -326.68784 0 1271200 -326.68784 -326.68784 0.064599866 -0.15831911 0.25776884 0.094349861 -326.68784 0 1271300 -326.68784 -326.68784 0.0035685714 0.007841513 -0.0015506993 0.0044149005 -326.68784 0 1271303 -326.68784 -326.68784 -0.0015794181 0.0043178124 4.8914223e-05 -0.0091049808 -326.68784 0 Loop time of 0.809829 on 1 procs for 561 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.685949235 -326.687837168 -326.687837168 Force two-norm initial, final = 0.802745 1.28363e-05 Force max component initial, final = 0.667484 1.13596e-05 Final line search alpha, max atom move = 1 1.13596e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67133 | 0.67133 | 0.67133 | 0.0 | 82.90 Neigh | 0.037694 | 0.037694 | 0.037694 | 0.0 | 4.65 Comm | 0.02706 | 0.02706 | 0.02706 | 0.0 | 3.34 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.13 Other | | 0.07249 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 1271303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271303 -326.77235 -326.77235 -141.38969 343.9877 -164.54078 -603.61598 -326.77235 0 1271400 -326.77477 -326.77477 -4.1474707 15.789594 -10.06178 -18.170226 -326.77477 0 1271500 -326.77481 -326.77481 1.1129318 2.0800211 3.788066 -2.5292916 -326.77481 0 1271600 -326.77482 -326.77482 0.34017535 0.17305983 0.86831663 -0.02085041 -326.77482 0 1271700 -326.77482 -326.77482 -0.554589 -0.061079295 -0.50409248 -1.0985952 -326.77482 0 1271800 -326.77482 -326.77482 -0.034831853 0.055837431 -0.040552739 -0.11978025 -326.77482 0 1271863 -326.77482 -326.77482 0.0095239353 0.0098713075 -0.0093223347 0.028022833 -326.77482 0 Loop time of 0.883958 on 1 procs for 560 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.772353494 -326.774815592 -326.774815592 Force two-norm initial, final = 0.91589 3.95858e-05 Force max component initial, final = 0.752904 3.49572e-05 Final line search alpha, max atom move = 1 3.49572e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6733 | 0.6733 | 0.6733 | 0.0 | 76.17 Neigh | 0.10309 | 0.10309 | 0.10309 | 0.0 | 11.66 Comm | 0.032846 | 0.032846 | 0.032846 | 0.0 | 3.72 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.12 Other | | 0.07346 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 148 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271863 -326.86314 -326.86314 -162.93847 358.39428 -211.15526 -636.05444 -326.86314 0 1271900 -326.86569 -326.86569 16.045798 -34.931 -0.3336368 83.40203 -326.86569 0 1272000 -326.86594 -326.86594 0.6859902 -14.727533 29.44727 -12.661767 -326.86594 0 1272100 -326.86594 -326.86594 -0.91716485 -1.0333921 -1.333226 -0.38487645 -326.86594 0 1272200 -326.86594 -326.86594 -0.68733551 -1.4436463 -0.072327611 -0.54603261 -326.86594 0 1272300 -326.86594 -326.86594 0.0061051036 0.019278858 -7.7233011e-06 -0.00095582432 -326.86594 0 1272334 -326.86594 -326.86594 0.0043953884 0.034632644 0.011430726 -0.032877205 -326.86594 0 Loop time of 0.719356 on 1 procs for 471 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.863139344 -326.865944884 -326.865944884 Force two-norm initial, final = 0.974734 6.18141e-05 Force max component initial, final = 0.79323 4.31714e-05 Final line search alpha, max atom move = 1 4.31714e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5671 | 0.5671 | 0.5671 | 0.0 | 78.83 Neigh | 0.062782 | 0.062782 | 0.062782 | 0.0 | 8.73 Comm | 0.025718 | 0.025718 | 0.025718 | 0.0 | 3.58 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.03 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.13 Other | | 0.06263 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272334 -326.95131 -326.95131 -156.51729 370.33946 -229.42643 -610.46489 -326.95131 0 1272400 -326.95405 -326.95405 22.308442 31.148878 -13.316681 49.09313 -326.95405 0 1272500 -326.9541 -326.9541 -2.54084 -5.9290484 1.139677 -2.8331485 -326.9541 0 1272600 -326.9541 -326.9541 0.17199026 1.3062386 -0.15065417 -0.63961362 -326.9541 0 1272700 -326.9541 -326.9541 0.16196572 0.23202014 0.4319208 -0.17804379 -326.9541 0 1272800 -326.9541 -326.9541 0.0071652484 0.14904841 -0.13476087 0.0072082063 -326.9541 0 1272900 -326.9541 -326.9541 -2.8910729e-05 -0.0039996525 -0.0012072457 0.005120166 -326.9541 0 1272986 -326.9541 -326.9541 -7.057698e-05 -0.00043230074 0.00013765552 8.291428e-05 -326.9541 0 Loop time of 0.947891 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.951314766 -326.954100762 -326.954100762 Force two-norm initial, final = 0.960824 6.23121e-07 Force max component initial, final = 0.761172 5.38772e-07 Final line search alpha, max atom move = 1 5.38772e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78219 | 0.78219 | 0.78219 | 0.0 | 82.52 Neigh | 0.047506 | 0.047506 | 0.047506 | 0.0 | 5.01 Comm | 0.032076 | 0.032076 | 0.032076 | 0.0 | 3.38 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.001256 | 0.001256 | 0.001256 | 0.0 | 0.13 Other | | 0.08469 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272986 -327.02955 -327.02955 -122.86803 418.99995 -296.23644 -491.36759 -327.02955 0 1273000 -327.03119 -327.03119 9.4193115 97.906207 19.571759 -89.220031 -327.03119 0 1273100 -327.03152 -327.03152 -1.968664 9.6492217 -8.2772444 -7.2779694 -327.03152 0 1273200 -327.03154 -327.03154 2.136239 2.358153 5.1558849 -1.105321 -327.03154 0 1273300 -327.03155 -327.03155 -0.61230159 -0.4806994 -0.91428105 -0.44192432 -327.03155 0 1273400 -327.03155 -327.03155 0.059581837 -0.52709877 0.29228392 0.41356036 -327.03155 0 1273500 -327.03155 -327.03155 0.0012192856 0.0093159233 0.0020228614 -0.007680928 -327.03155 0 1273600 -327.03155 -327.03155 2.4123501e-05 2.0193427e-05 2.181431e-05 3.0362766e-05 -327.03155 0 1273700 -327.03155 -327.03155 3.0064006e-08 -1.9516855e-06 2.4428366e-06 -4.0095906e-07 -327.03155 0 1273725 -327.03155 -327.03155 -1.3039958e-07 -1.1887865e-07 -1.573472e-07 -1.149729e-07 -327.03155 0 Loop time of 1.14393 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 = -327.029545238 -327.031547741 -327.031547741 Force two-norm initial, final = 0.906051 6.21269e-10 Force max component initial, final = 0.612543 1.9616e-10 Final line search alpha, max atom move = 1 1.9616e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88899 | 0.88899 | 0.88899 | 0.0 | 77.71 Neigh | 0.11545 | 0.11545 | 0.11545 | 0.0 | 10.09 Comm | 0.041508 | 0.041508 | 0.041508 | 0.0 | 3.63 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.001426 | 0.001426 | 0.001426 | 0.0 | 0.12 Other | | 0.09632 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 166 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273725 -327.08701 -327.08701 -73.180884 333.42536 -210.69162 -342.27639 -327.08701 0 1273800 -327.08799 -327.08799 10.965352 7.7613019 6.1309801 19.003773 -327.08799 0 1273900 -327.08801 -327.08801 1.7176808 2.0906176 1.7216476 1.3407773 -327.08801 0 1274000 -327.08801 -327.08801 -1.6201255 -2.3047453 -1.5512353 -1.0043959 -327.08801 0 1274100 -327.08801 -327.08801 -0.17069584 -0.21256902 -0.24020734 -0.059311152 -327.08801 0 1274200 -327.08801 -327.08801 0.0011816793 0.050255893 -0.11537907 0.068668214 -327.08801 0 1274300 -327.08801 -327.08801 5.3058357e-05 0.0020804302 -0.0012572102 -0.00066404502 -327.08801 0 1274400 -327.08801 -327.08801 -4.5195987e-06 2.7586745e-05 1.9879313e-05 -6.1024854e-05 -327.08801 0 1274436 -327.08801 -327.08801 1.2557311e-05 1.2495036e-05 1.2595656e-05 1.258124e-05 -327.08801 0 Loop time of 1.02981 on 1 procs for 711 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 = -327.08701148 -327.08801191 -327.08801191 Force two-norm initial, final = 0.665004 2.73628e-08 Force max component initial, final = 0.426611 1.57007e-08 Final line search alpha, max atom move = 1 1.57007e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85652 | 0.85652 | 0.85652 | 0.0 | 83.17 Neigh | 0.045614 | 0.045614 | 0.045614 | 0.0 | 4.43 Comm | 0.034141 | 0.034141 | 0.034141 | 0.0 | 3.32 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.03 Modify | 0.0013659 | 0.0013659 | 0.0013659 | 0.0 | 0.13 Other | | 0.09191 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274436 -327.11296 -327.11296 -57.258574 201.40265 -194.78066 -178.39771 -327.11296 0 1274500 -327.11324 -327.11324 2.7295906 5.0904724 -0.90634056 4.0046398 -327.11324 0 1274600 -327.11325 -327.11325 -0.067588323 -0.038370628 -0.74831286 0.58391852 -327.11325 0 1274700 -327.11325 -327.11325 0.045924479 0.015790761 0.01908878 0.1028939 -327.11325 0 1274800 -327.11325 -327.11325 0.0023446706 -0.00036283269 0.001788736 0.0056081086 -327.11325 0 1274900 -327.11325 -327.11325 3.5586236e-06 -5.3727249e-05 -0.00013844741 0.00020285053 -327.11325 0 1274995 -327.11325 -327.11325 2.7482006e-09 1.7107605e-08 -1.1035568e-08 2.1725655e-09 -327.11325 0 Loop time of 0.812378 on 1 procs for 559 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.112956025 -327.113251461 -327.113251461 Force two-norm initial, final = 0.419666 9.56475e-11 Force max component initial, final = 0.251006 2.40359e-11 Final line search alpha, max atom move = 1 2.40359e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6773 | 0.6773 | 0.6773 | 0.0 | 83.37 Neigh | 0.034371 | 0.034371 | 0.034371 | 0.0 | 4.23 Comm | 0.026977 | 0.026977 | 0.026977 | 0.0 | 3.32 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.14 Other | | 0.07247 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 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 : 1274995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274995 -327.0996 -327.0996 22.895412 148.95611 -167.42358 87.153706 -327.0996 0 1275000 -327.09968 -327.09968 -38.38147 -58.154492 -1.0628426 -55.927074 -327.09968 0 1275100 -327.09971 -327.09971 -2.0652382 -1.7924913 -4.3230722 -0.080150947 -327.09971 0 1275200 -327.09971 -327.09971 0.47613884 0.91685399 0.64691227 -0.13534973 -327.09971 0 1275300 -327.09971 -327.09971 -0.12895123 0.10075393 0.68981952 -1.1774271 -327.09971 0 1275400 -327.09971 -327.09971 0.017799514 -0.10205169 0.18142287 -0.025972638 -327.09971 0 1275500 -327.09971 -327.09971 -0.03148505 -0.048203698 -0.011947238 -0.034304213 -327.09971 0 1275600 -327.09971 -327.09971 0.00050381714 0.00057792291 0.0014631092 -0.00052958067 -327.09971 0 1275657 -327.09971 -327.09971 -0.00029954175 -7.2044704e-05 -0.0015245925 0.00069801194 -327.09971 0 Loop time of 0.931468 on 1 procs for 662 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 = -327.099599002 -327.099714624 -327.099714624 Force two-norm initial, final = 0.302711 2.13359e-06 Force max component initial, final = 0.208646 1.90025e-06 Final line search alpha, max atom move = 1 1.90025e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79729 | 0.79729 | 0.79729 | 0.0 | 85.59 Neigh | 0.017958 | 0.017958 | 0.017958 | 0.0 | 1.93 Comm | 0.029666 | 0.029666 | 0.029666 | 0.0 | 3.18 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.0012841 | 0.0012841 | 0.0012841 | 0.0 | 0.14 Other | | 0.0851 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275657 -327.04544 -327.04544 122.74831 116.76039 -124.61179 376.09633 -327.04544 0 1275700 -327.04639 -327.04639 13.040572 21.63376 -9.0722353 26.560192 -327.04639 0 1275800 -327.04643 -327.04643 0.37292384 -0.39534929 0.40773529 1.1063855 -327.04643 0 1275900 -327.04643 -327.04643 0.97249785 1.2391127 0.36579063 1.3125902 -327.04643 0 1276000 -327.04643 -327.04643 -0.13055558 -0.3593113 -0.10835786 0.076002437 -327.04643 0 1276100 -327.04643 -327.04643 0.08224466 0.048964046 0.038486823 0.15928311 -327.04643 0 1276200 -327.04643 -327.04643 -0.0074694643 0.0035773949 -0.024758256 -0.001227532 -327.04643 0 1276229 -327.04643 -327.04643 0.00025070862 0.00085212154 -0.0012631656 0.0011631699 -327.04643 0 Loop time of 0.831214 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 = -327.04543875 -327.046433774 -327.046433774 Force two-norm initial, final = 0.533386 5.64759e-06 Force max component initial, final = 0.468709 1.57455e-06 Final line search alpha, max atom move = 1 1.57455e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68933 | 0.68933 | 0.68933 | 0.0 | 82.93 Neigh | 0.038908 | 0.038908 | 0.038908 | 0.0 | 4.68 Comm | 0.027847 | 0.027847 | 0.027847 | 0.0 | 3.35 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.13 Other | | 0.07384 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 1276229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276229 -326.95515 -326.95515 131.99598 -104.73021 -78.490812 579.20896 -326.95515 0 1276300 -326.95751 -326.95751 8.1190401 5.6141834 8.8466594 9.8962773 -326.95751 0 1276400 -326.95755 -326.95755 -0.16817324 -1.5461387 0.10992136 0.93169762 -326.95755 0 1276500 -326.95755 -326.95755 -0.18541208 0.19567527 -0.83905152 0.087140011 -326.95755 0 1276600 -326.95755 -326.95755 -0.18127492 -0.13423157 -0.1985971 -0.21099607 -326.95755 0 1276681 -326.95755 -326.95755 -0.001466734 0.036995676 -0.03089937 -0.010496508 -326.95755 0 Loop time of 0.682739 on 1 procs for 452 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 = -326.955145309 -326.957547889 -326.957547889 Force two-norm initial, final = 0.773414 6.44149e-05 Force max component initial, final = 0.721928 4.61234e-05 Final line search alpha, max atom move = 1 4.61234e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54767 | 0.54767 | 0.54767 | 0.0 | 80.22 Neigh | 0.051205 | 0.051205 | 0.051205 | 0.0 | 7.50 Comm | 0.023703 | 0.023703 | 0.023703 | 0.0 | 3.47 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.13 Other | | 0.05914 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276681 -326.83825 -326.83825 177.22821 -201.41032 -56.429242 789.52418 -326.83825 0 1276700 -326.84196 -326.84196 -24.467198 -35.234255 -15.401971 -22.765368 -326.84196 0 1276800 -326.84251 -326.84251 3.2936297 9.9443382 0.85902477 -0.92247399 -326.84251 0 1276900 -326.84251 -326.84251 0.038255377 0.11034433 0.14186319 -0.13744139 -326.84251 0 1277000 -326.84251 -326.84251 -0.27982318 -0.19643924 -0.32763426 -0.31539604 -326.84251 0 1277100 -326.84251 -326.84251 0.0095540001 0.0087239264 0.0069856962 0.012952378 -326.84251 0 1277158 -326.84251 -326.84251 4.9295688e-05 0.00047093641 -0.00040520866 8.2159315e-05 -326.84251 0 Loop time of 0.712727 on 1 procs for 477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.838251209 -326.842511787 -326.842511787 Force two-norm initial, final = 1.06114 1.00855e-06 Force max component initial, final = 0.984206 5.87283e-07 Final line search alpha, max atom move = 1 5.87283e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57535 | 0.57535 | 0.57535 | 0.0 | 80.72 Neigh | 0.050121 | 0.050121 | 0.050121 | 0.0 | 7.03 Comm | 0.024585 | 0.024585 | 0.024585 | 0.0 | 3.45 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.13 Other | | 0.06163 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 72 Dangerous builds = 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 : 1277158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277158 -326.70542 -326.70542 257.72021 -248.28138 -3.8496004 1025.2916 -326.70542 0 1277200 -326.71136 -326.71136 72.292609 74.422172 23.530709 118.92495 -326.71136 0 1277300 -326.71169 -326.71169 0.291787 0.33357466 0.19549678 0.34628956 -326.71169 0 1277400 -326.7117 -326.7117 -0.63889515 -1.7552938 0.99893969 -1.1603314 -326.7117 0 1277500 -326.7117 -326.7117 0.40934156 0.80552017 -0.044135674 0.46664018 -326.7117 0 1277600 -326.7117 -326.7117 -0.053478343 0.0056591829 -0.12760859 -0.038485622 -326.7117 0 1277700 -326.7117 -326.7117 0.026027581 0.015217013 0.0077724515 0.055093279 -326.7117 0 1277800 -326.7117 -326.7117 -0.021243972 -0.059987581 -0.015218869 0.011474534 -326.7117 0 1277832 -326.7117 -326.7117 -0.023033721 -0.012564646 -0.028823307 -0.027713209 -326.7117 0 Loop time of 0.993793 on 1 procs for 674 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 = -326.7054232 -326.711702185 -326.711702185 Force two-norm initial, final = 1.3624 6.5248e-05 Force max component initial, final = 1.27836 3.59456e-05 Final line search alpha, max atom move = 1 3.59456e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81221 | 0.81221 | 0.81221 | 0.0 | 81.73 Neigh | 0.058414 | 0.058414 | 0.058414 | 0.0 | 5.88 Comm | 0.033863 | 0.033863 | 0.033863 | 0.0 | 3.41 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.001317 | 0.001317 | 0.001317 | 0.0 | 0.13 Other | | 0.08777 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277832 -326.56635 -326.56635 273.83545 -294.42231 19.332983 1096.5957 -326.56635 0 1277900 -326.57316 -326.57316 1.8370802 33.313819 -35.050481 7.2479033 -326.57316 0 1278000 -326.57335 -326.57335 -1.4514768 -9.1696458 4.6849308 0.13028442 -326.57335 0 1278100 -326.57335 -326.57335 -0.20608922 0.30815935 0.43811425 -1.3645413 -326.57335 0 1278200 -326.57335 -326.57335 -0.0063958816 0.16250099 -0.031344493 -0.15034414 -326.57335 0 1278300 -326.57335 -326.57335 -0.0011313281 -0.024265562 -0.0031801656 0.024051743 -326.57335 0 1278336 -326.57335 -326.57335 0.017676798 0.032717598 0.019025885 0.0012869128 -326.57335 0 Loop time of 0.784879 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.566346131 -326.573350035 -326.573350035 Force two-norm initial, final = 1.46562 4.80159e-05 Force max component initial, final = 1.36765 4.0827e-05 Final line search alpha, max atom move = 1 4.0827e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60732 | 0.60732 | 0.60732 | 0.0 | 77.38 Neigh | 0.081873 | 0.081873 | 0.081873 | 0.0 | 10.43 Comm | 0.028588 | 0.028588 | 0.028588 | 0.0 | 3.64 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.13 Other | | 0.06598 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 117 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278336 -326.42922 -326.42922 240.90131 -334.88602 5.8810221 1051.7089 -326.42922 0 1278400 -326.43557 -326.43557 -4.7942905 16.047778 -34.218905 3.7882551 -326.43557 0 1278500 -326.43578 -326.43578 0.84068393 3.4015596 -6.2292725 5.3497647 -326.43578 0 1278600 -326.43578 -326.43578 -0.30209424 -0.05057965 -0.51199579 -0.34370729 -326.43578 0 1278700 -326.43578 -326.43578 0.10490846 0.26973193 0.10805007 -0.063056624 -326.43578 0 1278800 -326.43578 -326.43578 0.00025516028 -0.00073972672 -0.0006975754 0.002202783 -326.43578 0 1278900 -326.43578 -326.43578 -8.4839773e-06 -4.3319008e-06 -1.8420274e-05 -2.6997574e-06 -326.43578 0 1279000 -326.43578 -326.43578 -5.3710392e-07 8.0833803e-07 -8.0336925e-07 -1.6162805e-06 -326.43578 0 1279100 -326.43578 -326.43578 -4.3933612e-08 -4.8067349e-08 -4.526403e-08 -3.8469458e-08 -326.43578 0 1279140 -326.43578 -326.43578 2.068252e-09 4.4732379e-09 -3.6479259e-09 5.3794441e-09 -326.43578 0 Loop time of 1.18036 on 1 procs for 804 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.429224344 -326.435781039 -326.435781039 Force two-norm initial, final = 1.42592 1.63771e-11 Force max component initial, final = 1.31208 6.71026e-12 Final line search alpha, max atom move = 1 6.71026e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96713 | 0.96713 | 0.96713 | 0.0 | 81.93 Neigh | 0.066936 | 0.066936 | 0.066936 | 0.0 | 5.67 Comm | 0.040026 | 0.040026 | 0.040026 | 0.0 | 3.39 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.0015478 | 0.0015478 | 0.0015478 | 0.0 | 0.13 Other | | 0.1045 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279140 -326.29997 -326.29997 229.93674 -329.2124 17.192167 1001.8305 -326.29997 0 1279200 -326.30559 -326.30559 24.563921 65.178676 -5.2445308 13.757619 -326.30559 0 1279300 -326.30579 -326.30579 -0.17284734 0.26237891 0.25040691 -1.0313278 -326.30579 0 1279400 -326.30579 -326.30579 -0.59840355 -0.61275959 -0.94946622 -0.23298482 -326.30579 0 1279500 -326.30579 -326.30579 -0.055327283 0.48999788 -0.8998497 0.24386997 -326.30579 0 1279600 -326.30579 -326.30579 0.13899791 0.3265381 0.19803046 -0.10757482 -326.30579 0 1279698 -326.30579 -326.30579 0.0077414764 0.014755909 0.0031939332 0.0052745869 -326.30579 0 Loop time of 0.825342 on 1 procs for 558 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 = -326.29996646 -326.305790257 -326.305790257 Force two-norm initial, final = 1.36162 1.99891e-05 Force max component initial, final = 1.25022 1.84233e-05 Final line search alpha, max atom move = 1 1.84233e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67316 | 0.67316 | 0.67316 | 0.0 | 81.56 Neigh | 0.050215 | 0.050215 | 0.050215 | 0.0 | 6.08 Comm | 0.028108 | 0.028108 | 0.028108 | 0.0 | 3.41 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0013485 | 0.0013485 | 0.0013485 | 0.0 | 0.16 Other | | 0.07236 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279698 -326.18429 -326.18429 191.25501 -335.64339 10.487303 898.92113 -326.18429 0 1279700 -326.18469 -326.18469 121.91224 215.65804 164.38411 -14.305429 -326.18469 0 1279800 -326.18891 -326.18891 -3.4106808 -1.2834427 -7.1931118 -1.7554879 -326.18891 0 1279900 -326.18891 -326.18891 0.22271401 -0.24649738 1.806088 -0.89144858 -326.18891 0 1280000 -326.18892 -326.18892 0.43193053 0.30308836 1.0304898 -0.03778657 -326.18892 0 1280100 -326.18892 -326.18892 -0.11502262 -0.32574477 -0.22403443 0.20471133 -326.18892 0 1280200 -326.18892 -326.18892 -0.037213633 -0.028379225 -0.060951971 -0.022309702 -326.18892 0 1280300 -326.18892 -326.18892 -0.0062615638 -0.0052013368 -0.01020176 -0.0033815946 -326.18892 0 1280400 -326.18892 -326.18892 -0.0039879839 -0.0040936802 -0.0040963777 -0.0037738938 -326.18892 0 1280500 -326.18892 -326.18892 1.8311011e-09 7.5086918e-06 -1.80616e-05 1.0558401e-05 -326.18892 0 1280512 -326.18892 -326.18892 6.543424e-08 -8.7926246e-07 4.5848064e-07 6.1708454e-07 -326.18892 0 Loop time of 1.17742 on 1 procs for 814 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 = -326.184291842 -326.188915318 -326.188915318 Force two-norm initial, final = 1.23733 5.38799e-09 Force max component initial, final = 1.12211 1.13136e-09 Final line search alpha, max atom move = 1 1.13136e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97665 | 0.97665 | 0.97665 | 0.0 | 82.95 Neigh | 0.054347 | 0.054347 | 0.054347 | 0.0 | 4.62 Comm | 0.039328 | 0.039328 | 0.039328 | 0.0 | 3.34 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.02 Modify | 0.0015678 | 0.0015678 | 0.0015678 | 0.0 | 0.13 Other | | 0.1052 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280512 -326.0866 -326.0866 159.86064 -298.4363 9.8884538 768.12977 -326.0866 0 1280600 -326.0899 -326.0899 5.7737257 17.282686 -0.041454623 0.07994552 -326.0899 0 1280700 -326.08994 -326.08994 0.83861803 -0.30476867 1.5517807 1.2688421 -326.08994 0 1280800 -326.08994 -326.08994 0.14696894 0.10715344 0.07725943 0.25649394 -326.08994 0 1280900 -326.08994 -326.08994 -0.22393039 -0.19980441 -0.33692969 -0.13505707 -326.08994 0 1281000 -326.08994 -326.08994 0.0061091723 0.035765187 -0.018019044 0.00058137369 -326.08994 0 1281100 -326.08994 -326.08994 0.00033756234 0.00071256402 0.00013543924 0.00016468375 -326.08994 0 1281200 -326.08994 -326.08994 0.00024864375 0.00058859527 0.00029611425 -0.00013877826 -326.08994 0 1281300 -326.08994 -326.08994 4.3166958e-09 1.3959535e-08 4.2913511e-10 -1.4385832e-09 -326.08994 0 1281344 -326.08994 -326.08994 1.0679338e-09 9.8746914e-09 -6.0370448e-09 -6.3384511e-10 -326.08994 0 Loop time of 1.20391 on 1 procs for 832 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 = -326.086602036 -326.089935801 -326.089935801 Force two-norm initial, final = 1.06192 1.67091e-11 Force max component initial, final = 0.959082 1.2334e-11 Final line search alpha, max atom move = 1 1.2334e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0015 | 1.0015 | 1.0015 | 0.0 | 83.19 Neigh | 0.051667 | 0.051667 | 0.051667 | 0.0 | 4.29 Comm | 0.039815 | 0.039815 | 0.039815 | 0.0 | 3.31 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.02 Modify | 0.001617 | 0.001617 | 0.001617 | 0.0 | 0.13 Other | | 0.1091 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281344 -326.00868 -326.00868 141.71181 -216.00375 19.799752 621.33941 -326.00868 0 1281400 -326.01079 -326.01079 3.3411475 -16.679575 36.306151 -9.6031332 -326.01079 0 1281500 -326.01084 -326.01084 -4.0609776 -4.7855566 -1.9525431 -5.4448331 -326.01084 0 1281600 -326.01084 -326.01084 0.17160084 0.059157296 -0.12993811 0.58558334 -326.01084 0 1281700 -326.01084 -326.01084 -0.0066665326 -0.22538358 0.073196503 0.13218748 -326.01084 0 1281800 -326.01084 -326.01084 0.0065572075 0.066816898 -0.11978786 0.072642583 -326.01084 0 1281900 -326.01084 -326.01084 -0.00021487582 -0.00087780019 0.0033690042 -0.0031358315 -326.01084 0 1281977 -326.01084 -326.01084 -0.00020663369 0.002006364 -0.00015369202 -0.002472573 -326.01084 0 Loop time of 0.92329 on 1 procs for 633 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.008677807 -326.010843796 -326.010843796 Force two-norm initial, final = 0.848465 4.93321e-06 Force max component initial, final = 0.775965 3.08772e-06 Final line search alpha, max atom move = 1 3.08772e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75994 | 0.75994 | 0.75994 | 0.0 | 82.31 Neigh | 0.049026 | 0.049026 | 0.049026 | 0.0 | 5.31 Comm | 0.031129 | 0.031129 | 0.031129 | 0.0 | 3.37 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0012202 | 0.0012202 | 0.0012202 | 0.0 | 0.13 Other | | 0.08178 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 69 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281977 -325.95188 -325.95188 103.86101 -156.61483 15.982772 452.21509 -325.95188 0 1282000 -325.95293 -325.95293 2.434255 23.898142 -44.967524 28.372147 -325.95293 0 1282100 -325.95303 -325.95303 -5.3610147 -11.260458 -6.2398257 1.4172395 -325.95303 0 1282200 -325.95303 -325.95303 0.19073969 2.4507784 -2.130591 0.25203168 -325.95303 0 1282300 -325.95303 -325.95303 0.65455399 1.1509562 1.2609321 -0.44822637 -325.95303 0 1282400 -325.95303 -325.95303 0.009066757 -0.0073495711 0.02045328 0.014096562 -325.95303 0 1282490 -325.95303 -325.95303 0.015842389 0.021918016 -0.00084469699 0.026453846 -325.95303 0 Loop time of 0.778561 on 1 procs for 513 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 = -325.951884209 -325.953030847 -325.953030847 Force two-norm initial, final = 0.617208 4.32888e-05 Force max component initial, final = 0.564858 3.30421e-05 Final line search alpha, max atom move = 1 3.30421e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61561 | 0.61561 | 0.61561 | 0.0 | 79.07 Neigh | 0.067493 | 0.067493 | 0.067493 | 0.0 | 8.67 Comm | 0.027703 | 0.027703 | 0.027703 | 0.0 | 3.56 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.13 Other | | 0.06662 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 97 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282490 -325.9177 -325.9177 28.910773 -117.86658 -14.80534 219.40424 -325.9177 0 1282500 -325.91799 -325.91799 -4.2094211 3.0707113 -5.254375 -10.4446 -325.91799 0 1282600 -325.91806 -325.91806 -2.4719779 -2.9914034 -5.0059931 0.58146282 -325.91806 0 1282700 -325.91806 -325.91806 -1.1881779 -2.9823273 1.4983197 -2.0805263 -325.91806 0 1282800 -325.91806 -325.91806 -0.41086574 -0.68756458 0.15351336 -0.698546 -325.91806 0 1282900 -325.91806 -325.91806 0.20179715 0.28194699 0.36966593 -0.046221465 -325.91806 0 1283000 -325.91806 -325.91806 0.55351979 0.026021093 0.8364619 0.79807638 -325.91806 0 1283100 -325.91806 -325.91806 -0.045172878 -0.11616579 -0.028379022 0.009026177 -325.91806 0 1283200 -325.91806 -325.91806 0.004369668 -0.0094549814 -0.00083409015 0.023398076 -325.91806 0 1283300 -325.91806 -325.91806 0.011239113 0.012770147 0.010978322 0.0099688684 -325.91806 0 1283400 -325.91806 -325.91806 2.3215236e-05 0.0001485568 0.00022162327 -0.00030053437 -325.91806 0 1283471 -325.91806 -325.91806 -1.3082406e-05 -1.8752219e-05 -2.4398468e-05 3.9034681e-06 -325.91806 0 Loop time of 1.35943 on 1 procs for 981 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.917696845 -325.918064926 -325.918064926 Force two-norm initial, final = 0.324085 3.89419e-08 Force max component initial, final = 0.274094 3.04813e-08 Final line search alpha, max atom move = 1 3.04813e-08 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1741 | 1.1741 | 1.1741 | 0.0 | 86.36 Neigh | 0.013952 | 0.013952 | 0.013952 | 0.0 | 1.03 Comm | 0.0428 | 0.0428 | 0.0428 | 0.0 | 3.15 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.02 Modify | 0.0018761 | 0.0018761 | 0.0018761 | 0.0 | 0.14 Other | | 0.1265 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 20 Dangerous builds = 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 : 1283471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283471 -325.90667 -325.90667 -13.333621 -52.380621 -22.182477 34.562235 -325.90667 0 1283500 -325.9067 -325.9067 0.10885692 0.37760164 2.8651892 -2.9162201 -325.9067 0 1283600 -325.9067 -325.9067 -0.46459176 -1.3556816 -1.0249587 0.9868651 -325.9067 0 1283700 -325.9067 -325.9067 -0.027901636 0.0050262744 -0.11939385 0.03066267 -325.9067 0 1283800 -325.9067 -325.9067 0.047541888 0.14491602 0.026751008 -0.029041366 -325.9067 0 1283900 -325.9067 -325.9067 -0.00093408803 -0.011989744 -0.0056606238 0.014848104 -325.9067 0 1283907 -325.9067 -325.9067 -0.0034439041 0.0035380607 -0.015367113 0.0014973403 -325.9067 0 Loop time of 0.608199 on 1 procs for 436 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.906674601 -325.906700767 -325.906700767 Force two-norm initial, final = 0.0877103 1.99962e-05 Force max component initial, final = 0.0654406 1.91985e-05 Final line search alpha, max atom move = 1 1.91985e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52315 | 0.52315 | 0.52315 | 0.0 | 86.02 Neigh | 0.0069759 | 0.0069759 | 0.0069759 | 0.0 | 1.15 Comm | 0.019214 | 0.019214 | 0.019214 | 0.0 | 3.16 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.14 Other | | 0.05785 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283907 -325.91882 -325.91882 -21.014879 38.1194 -4.7344496 -96.429587 -325.91882 0 1284000 -325.91888 -325.91888 1.5655975 5.4710404 1.1775717 -1.9518196 -325.91888 0 1284100 -325.91888 -325.91888 0.90370999 -0.25461537 1.1800373 1.785708 -325.91888 0 1284200 -325.91889 -325.91889 1.1386491 0.90807628 0.76055004 1.7473211 -325.91889 0 1284300 -325.91889 -325.91889 -0.035046317 0.065138035 -0.19583196 0.025554971 -325.91889 0 1284367 -325.91889 -325.91889 0.01107105 0.0017623408 0.075741769 -0.044290958 -325.91889 0 Loop time of 0.652163 on 1 procs for 460 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.918817166 -325.918885695 -325.918885695 Force two-norm initial, final = 0.134849 0.000110567 Force max component initial, final = 0.120471 9.46237e-05 Final line search alpha, max atom move = 1 9.46237e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55387 | 0.55387 | 0.55387 | 0.0 | 84.93 Neigh | 0.016629 | 0.016629 | 0.016629 | 0.0 | 2.55 Comm | 0.021102 | 0.021102 | 0.021102 | 0.0 | 3.24 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.14 Other | | 0.05954 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 24 Dangerous builds = 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 : 1284367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284367 -325.95357 -325.95357 -26.778658 143.21784 -2.2087907 -221.34502 -325.95357 0 1284400 -325.95395 -325.95395 -2.2662581 -8.0211753 -4.9800776 6.2024787 -325.95395 0 1284500 -325.95398 -325.95398 1.6877724 0.0042838009 7.8839037 -2.8248702 -325.95398 0 1284600 -325.95399 -325.95399 -0.3126897 -0.25439185 0.2035161 -0.88719334 -325.95399 0 1284700 -325.95399 -325.95399 -0.40846016 -0.32974564 -0.34493976 -0.55069507 -325.95399 0 1284800 -325.95399 -325.95399 -0.053287288 -0.17013195 -0.042061885 0.052331968 -325.95399 0 1284896 -325.95399 -325.95399 0.039925309 0.036066727 0.057568468 0.02614073 -325.95399 0 Loop time of 0.786528 on 1 procs for 529 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 = -325.953572769 -325.953989606 -325.953989606 Force two-norm initial, final = 0.341205 0.000125882 Force max component initial, final = 0.276522 7.19149e-05 Final line search alpha, max atom move = 1 7.19149e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63996 | 0.63996 | 0.63996 | 0.0 | 81.37 Neigh | 0.038733 | 0.038733 | 0.038733 | 0.0 | 4.92 Comm | 0.029857 | 0.029857 | 0.029857 | 0.0 | 3.80 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.13 Other | | 0.07677 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284896 -326.01134 -326.01134 -66.774468 201.69674 -7.7197106 -394.30043 -326.01134 0 1284900 -326.01196 -326.01196 293.54478 366.40387 264.83448 249.39599 -326.01196 0 1285000 -326.01235 -326.01235 -19.809266 -45.577153 -9.9820927 -3.868552 -326.01235 0 1285100 -326.01237 -326.01237 2.8279298 2.3909152 1.6215908 4.4712835 -326.01237 0 1285200 -326.01237 -326.01237 -0.46082911 0.074094768 0.81560342 -2.2721855 -326.01237 0 1285300 -326.01237 -326.01237 0.022205875 0.11314653 -0.086574732 0.040045832 -326.01237 0 1285381 -326.01237 -326.01237 -0.0069213113 -0.0047732064 -0.010183579 -0.0058071489 -326.01237 0 Loop time of 0.774457 on 1 procs for 485 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.01133722 -326.012369103 -326.012369103 Force two-norm initial, final = 0.572353 1.82631e-05 Force max component initial, final = 0.49255 1.27203e-05 Final line search alpha, max atom move = 1 1.27203e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58527 | 0.58527 | 0.58527 | 0.0 | 75.57 Neigh | 0.095913 | 0.095913 | 0.095913 | 0.0 | 12.38 Comm | 0.028828 | 0.028828 | 0.028828 | 0.0 | 3.72 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.12 Other | | 0.06331 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 138 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285381 -326.09066 -326.09066 -103.36061 253.79491 -11.656831 -552.21992 -326.09066 0 1285400 -326.09252 -326.09252 16.193311 13.568719 -7.6093586 42.620574 -326.09252 0 1285500 -326.09284 -326.09284 -1.6486836 -4.4156638 0.79984952 -1.3302365 -326.09284 0 1285600 -326.09285 -326.09285 0.70023272 1.7742766 -0.11957338 0.44599491 -326.09285 0 1285700 -326.09285 -326.09285 -0.0085322478 0.43408584 -0.40515114 -0.05453145 -326.09285 0 1285800 -326.09285 -326.09285 -0.047531354 1.4315716 1.2862516 -2.8604172 -326.09285 0 1285900 -326.09285 -326.09285 0.034478809 0.03780082 0.028788126 0.03684748 -326.09285 0 1286000 -326.09285 -326.09285 0.052759942 0.034805673 0.040195976 0.083278177 -326.09285 0 1286026 -326.09285 -326.09285 -0.0099818232 -0.0048044769 -0.0095433257 -0.015597667 -326.09285 0 Loop time of 0.930034 on 1 procs for 645 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.090664087 -326.09284871 -326.09284871 Force two-norm initial, final = 0.785153 2.56724e-05 Force max component initial, final = 0.689747 1.94833e-05 Final line search alpha, max atom move = 1 1.94833e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77126 | 0.77126 | 0.77126 | 0.0 | 82.93 Neigh | 0.042844 | 0.042844 | 0.042844 | 0.0 | 4.61 Comm | 0.030984 | 0.030984 | 0.030984 | 0.0 | 3.33 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0012364 | 0.0012364 | 0.0012364 | 0.0 | 0.13 Other | | 0.08351 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286026 -326.19013 -326.19013 -169.53767 319.36857 -47.346165 -780.6354 -326.19013 0 1286100 -326.19359 -326.19359 -8.593999 1.3309518 -10.687069 -16.42588 -326.19359 0 1286200 -326.19367 -326.19367 1.3989115 2.0154929 2.8757749 -0.6945333 -326.19367 0 1286300 -326.19367 -326.19367 0.17116588 0.91463415 0.62918409 -1.0303206 -326.19367 0 1286400 -326.19367 -326.19367 0.0015357246 0.0018954016 0.00070835258 0.0020034195 -326.19367 0 1286414 -326.19367 -326.19367 0.0022162224 -0.0025379686 -0.021731894 0.03091853 -326.19367 0 Loop time of 0.570685 on 1 procs for 388 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 = -326.190134751 -326.193670663 -326.193670663 Force two-norm initial, final = 1.08467 4.83947e-05 Force max component initial, final = 0.974863 3.86143e-05 Final line search alpha, max atom move = 1 3.86143e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4629 | 0.4629 | 0.4629 | 0.0 | 81.11 Neigh | 0.03729 | 0.03729 | 0.03729 | 0.0 | 6.53 Comm | 0.019642 | 0.019642 | 0.019642 | 0.0 | 3.44 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.13 Other | | 0.05003 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286414 -326.30785 -326.30785 -146.97406 368.26474 -8.6926459 -800.49426 -326.30785 0 1286500 -326.31205 -326.31205 -2.0152566 -3.7762147 -8.7501997 6.4806445 -326.31205 0 1286600 -326.31208 -326.31208 0.91827725 0.34186445 1.2787516 1.1342157 -326.31208 0 1286700 -326.31208 -326.31208 -0.28267786 -0.33455795 0.11973396 -0.63320959 -326.31208 0 1286800 -326.31208 -326.31208 -0.0095891756 0.06073221 0.46305064 -0.55255037 -326.31208 0 1286882 -326.31208 -326.31208 0.032842211 0.042627864 0.075934709 -0.02003594 -326.31208 0 Loop time of 0.696308 on 1 procs for 468 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 = -326.307851981 -326.312084535 -326.312084535 Force two-norm initial, final = 1.13698 0.000133338 Force max component initial, final = 0.999411 9.47919e-05 Final line search alpha, max atom move = 1 9.47919e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55889 | 0.55889 | 0.55889 | 0.0 | 80.26 Neigh | 0.051207 | 0.051207 | 0.051207 | 0.0 | 7.35 Comm | 0.024363 | 0.024363 | 0.024363 | 0.0 | 3.50 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.13 Other | | 0.06084 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 74 Dangerous builds = 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 : 1286882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286882 -326.43836 -326.43836 -199.94428 329.88301 -15.593879 -914.12198 -326.43836 0 1286900 -326.44317 -326.44317 -45.358761 -64.789479 7.6432304 -78.930033 -326.44317 0 1287000 -326.44394 -326.44394 -22.655656 -37.923565 -10.930178 -19.113225 -326.44394 0 1287100 -326.44397 -326.44397 0.032358715 -4.5921821 3.9799812 0.709277 -326.44397 0 1287200 -326.44397 -326.44397 0.60571266 1.2544428 0.3724356 0.19025959 -326.44397 0 1287300 -326.44397 -326.44397 -0.073940032 -0.13793536 -0.049979805 -0.033904934 -326.44397 0 1287400 -326.44397 -326.44397 -0.0044895994 -0.0036804503 0.0050110101 -0.014799358 -326.44397 0 1287455 -326.44397 -326.44397 0.0049651836 0.0026139477 0.027446025 -0.015164422 -326.44397 0 Loop time of 0.859933 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.438363869 -326.443971922 -326.443971922 Force two-norm initial, final = 1.25512 4.31444e-05 Force max component initial, final = 1.14103 3.42519e-05 Final line search alpha, max atom move = 1 3.42519e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6833 | 0.6833 | 0.6833 | 0.0 | 79.46 Neigh | 0.070468 | 0.070468 | 0.070468 | 0.0 | 8.19 Comm | 0.030543 | 0.030543 | 0.030543 | 0.0 | 3.55 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.13 Other | | 0.07436 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287455 -326.57738 -326.57738 -192.98359 355.29648 -3.6256698 -930.62158 -326.57738 0 1287500 -326.58297 -326.58297 -28.968933 3.4535449 -36.846625 -53.513719 -326.58297 0 1287600 -326.58331 -326.58331 -11.559528 -21.306955 -2.0044106 -11.36722 -326.58331 0 1287700 -326.58332 -326.58332 -1.6707674 -4.1772778 -4.3795356 3.544511 -326.58332 0 1287800 -326.58332 -326.58332 -0.26874283 -0.95286798 -0.028576816 0.17521632 -326.58332 0 1287900 -326.58332 -326.58332 0.0054263658 -0.00060151943 0.0080588012 0.0088218158 -326.58332 0 1288000 -326.58332 -326.58332 0.00016532845 0.00047822141 0.0001840747 -0.00016631076 -326.58332 0 1288060 -326.58332 -326.58332 5.6377241e-05 -0.00069684042 0.00054875605 0.00031721609 -326.58332 0 Loop time of 0.917465 on 1 procs for 605 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 = -326.577378655 -326.583323479 -326.583323479 Force two-norm initial, final = 1.28782 1.18008e-06 Force max component initial, final = 1.16129 8.6912e-07 Final line search alpha, max atom move = 1 8.6912e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72002 | 0.72002 | 0.72002 | 0.0 | 78.48 Neigh | 0.08441 | 0.08441 | 0.08441 | 0.0 | 9.20 Comm | 0.033098 | 0.033098 | 0.033098 | 0.0 | 3.61 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0011575 | 0.0011575 | 0.0011575 | 0.0 | 0.13 Other | | 0.07858 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 122 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288060 -326.71646 -326.71646 -257.7747 234.45533 10.181358 -1017.9608 -326.71646 0 1288100 -326.72275 -326.72275 -9.0810579 -28.276824 5.9127749 -4.8791241 -326.72275 0 1288200 -326.72305 -326.72305 5.4524452 -1.475997 19.590181 -1.7568485 -326.72305 0 1288300 -326.72306 -326.72306 0.57563371 -1.2513521 2.6253909 0.35286228 -326.72306 0 1288400 -326.72306 -326.72306 -0.012388072 0.15404601 -0.41898701 0.22777678 -326.72306 0 1288500 -326.72306 -326.72306 -0.0002625404 0.00076157814 0.0013830298 -0.0029322292 -326.72306 0 1288600 -326.72306 -326.72306 -1.3764528e-06 -2.0356682e-05 -4.3288286e-06 2.0556153e-05 -326.72306 0 1288649 -326.72306 -326.72306 5.5998348e-07 1.5494467e-06 9.2289447e-07 -7.9239074e-07 -326.72306 0 Loop time of 0.884695 on 1 procs for 589 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 = -326.716460399 -326.723061611 -326.723061611 Force two-norm initial, final = 1.34803 6.28698e-09 Force max component initial, final = 1.26995 1.93199e-09 Final line search alpha, max atom move = 1 1.93199e-09 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70127 | 0.70127 | 0.70127 | 0.0 | 79.27 Neigh | 0.073976 | 0.073976 | 0.073976 | 0.0 | 8.36 Comm | 0.031399 | 0.031399 | 0.031399 | 0.0 | 3.55 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.13 Other | | 0.07673 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288649 -326.84866 -326.84866 -242.89657 188.4802 34.472749 -951.64266 -326.84866 0 1288700 -326.8543 -326.8543 2.4069864 48.297666 -65.050856 23.974149 -326.8543 0 1288800 -326.85453 -326.85453 7.2151776 3.0742694 11.250916 7.320347 -326.85453 0 1288900 -326.85454 -326.85454 -1.0243625 0.0070335813 0.13340123 -3.2135223 -326.85454 0 1289000 -326.85454 -326.85454 0.22796709 0.32088624 0.15663175 0.20638327 -326.85454 0 1289100 -326.85454 -326.85454 0.038093204 0.086409208 0.050098234 -0.02222783 -326.85454 0 1289200 -326.85454 -326.85454 0.0037362283 -0.032322953 -0.017267047 0.060798684 -326.85454 0 1289300 -326.85454 -326.85454 -0.053980721 -0.073730556 -0.072155529 -0.01605608 -326.85454 0 1289400 -326.85454 -326.85454 0.0014978176 0.018269548 0.0024051465 -0.016181242 -326.85454 0 1289440 -326.85454 -326.85454 0.013131285 0.014804608 0.031890894 -0.0073016459 -326.85454 0 Loop time of 1.17023 on 1 procs for 791 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.84866304 -326.854535882 -326.854535882 Force two-norm initial, final = 1.25336 4.8518e-05 Force max component initial, final = 1.18684 3.9763e-05 Final line search alpha, max atom move = 1 3.9763e-05 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94347 | 0.94347 | 0.94347 | 0.0 | 80.62 Neigh | 0.082121 | 0.082121 | 0.082121 | 0.0 | 7.02 Comm | 0.040668 | 0.040668 | 0.040668 | 0.0 | 3.48 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.0015028 | 0.0015028 | 0.0015028 | 0.0 | 0.13 Other | | 0.1022 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 120 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289440 -326.96487 -326.96487 -199.88545 131.89649 47.215361 -778.76819 -326.96487 0 1289500 -326.96891 -326.96891 -71.685006 -127.11842 -46.661793 -41.274803 -326.96891 0 1289600 -326.96905 -326.96905 -1.2265528 -3.2174609 -1.4645483 1.0023508 -326.96905 0 1289700 -326.96905 -326.96905 -1.2947766 -0.26862223 -2.7875139 -0.82819356 -326.96905 0 1289800 -326.96905 -326.96905 -0.1930351 1.6902419 -2.057553 -0.2117942 -326.96905 0 1289900 -326.96905 -326.96905 -0.058019608 -0.032881171 -0.13905042 -0.002127234 -326.96905 0 1290000 -326.96905 -326.96905 -0.0039582774 -0.0043443866 -0.0027146329 -0.0048158126 -326.96905 0 1290021 -326.96905 -326.96905 0.00025571488 -0.00011140192 0.00020019536 0.00067835119 -326.96905 0 Loop time of 0.857912 on 1 procs for 581 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.964867989 -326.969052928 -326.969052928 Force two-norm initial, final = 1.02516 1.72746e-06 Force max component initial, final = 0.970964 8.45882e-07 Final line search alpha, max atom move = 1 8.45882e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69507 | 0.69507 | 0.69507 | 0.0 | 81.02 Neigh | 0.056201 | 0.056201 | 0.056201 | 0.0 | 6.55 Comm | 0.029722 | 0.029722 | 0.029722 | 0.0 | 3.46 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.03 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.14 Other | | 0.07554 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 82 Dangerous builds = 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 : 1290021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290021 -327.0543 -327.0543 -192.54976 -4.102371 61.3789 -634.9258 -327.0543 0 1290100 -327.05683 -327.05683 3.4088198 7.0780747 -6.9315336 10.079918 -327.05683 0 1290200 -327.0569 -327.0569 0.07371207 -1.1880843 0.6907671 0.71845339 -327.0569 0 1290300 -327.0569 -327.0569 1.2418494 1.0615537 1.0223757 1.6416188 -327.0569 0 1290400 -327.0569 -327.0569 -0.2721545 -1.2376463 -0.057981224 0.47916406 -327.0569 0 1290500 -327.0569 -327.0569 -0.0046712378 -0.011095961 -0.024522026 0.021604274 -327.0569 0 1290565 -327.0569 -327.0569 0.06256762 0.12179734 0.033715239 0.032190278 -327.0569 0 Loop time of 0.819238 on 1 procs for 544 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.054297722 -327.056903751 -327.056903751 Force two-norm initial, final = 0.824026 0.000163941 Force max component initial, final = 0.791441 0.00015178 Final line search alpha, max atom move = 1 0.00015178 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65003 | 0.65003 | 0.65003 | 0.0 | 79.35 Neigh | 0.068113 | 0.068113 | 0.068113 | 0.0 | 8.31 Comm | 0.029091 | 0.029091 | 0.029091 | 0.0 | 3.55 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.13 Other | | 0.07081 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290565 -327.10822 -327.10822 -154.02627 -182.24058 120.4812 -400.31944 -327.10822 0 1290600 -327.10921 -327.10921 26.726353 41.217778 19.349508 19.611773 -327.10921 0 1290700 -327.10928 -327.10928 -4.1983108 14.428666 -7.9139276 -19.109671 -327.10928 0 1290800 -327.10928 -327.10928 0.08625277 0.2184408 0.28726427 -0.24694676 -327.10928 0 1290900 -327.10928 -327.10928 -0.45520607 -0.50142958 -0.28782026 -0.57636837 -327.10928 0 1291000 -327.10928 -327.10928 5.4456503e-05 -0.00033466515 3.5778808e-06 0.00049445678 -327.10928 0 1291094 -327.10928 -327.10928 -0.00014388854 -0.00021277174 -0.00011354827 -0.0001053456 -327.10928 0 Loop time of 0.770825 on 1 procs for 529 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 = -327.108221183 -327.109282712 -327.109282712 Force two-norm initial, final = 0.58405 3.79622e-07 Force max component initial, final = 0.498898 2.65145e-07 Final line search alpha, max atom move = 1 2.65145e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63075 | 0.63075 | 0.63075 | 0.0 | 81.83 Neigh | 0.044073 | 0.044073 | 0.044073 | 0.0 | 5.72 Comm | 0.026365 | 0.026365 | 0.026365 | 0.0 | 3.42 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.13 Other | | 0.06848 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291094 -327.12148 -327.12148 -22.511578 -170.3289 174.71329 -71.919125 -327.12148 0 1291100 -327.12155 -327.12155 -25.221381 -9.0757743 -40.057744 -26.530626 -327.12155 0 1291200 -327.12158 -327.12158 1.4158437 1.92545 2.0937094 0.22837169 -327.12158 0 1291300 -327.12158 -327.12158 -0.14821723 -0.89459776 1.1955539 -0.74560782 -327.12158 0 1291400 -327.12158 -327.12158 -0.39429049 -1.1175685 -0.75735874 0.69205572 -327.12158 0 1291500 -327.12158 -327.12158 -0.0082547208 -0.10064058 -0.068957431 0.14483385 -327.12158 0 1291595 -327.12158 -327.12158 0.0013556567 -0.005727965 -0.001960132 0.011755067 -327.12158 0 Loop time of 0.694602 on 1 procs for 501 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.12147682 -327.121577329 -327.121577329 Force two-norm initial, final = 0.319179 1.69858e-05 Force max component initial, final = 0.217701 1.46475e-05 Final line search alpha, max atom move = 1 1.46475e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59727 | 0.59727 | 0.59727 | 0.0 | 85.99 Neigh | 0.0096636 | 0.0096636 | 0.0096636 | 0.0 | 1.39 Comm | 0.0221 | 0.0221 | 0.0221 | 0.0 | 3.18 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.14 Other | | 0.06445 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 14 Dangerous builds = 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 : 1291595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291595 -327.09497 -327.09497 74.771203 -183.26247 206.42236 201.15371 -327.09497 0 1291600 -327.09518 -327.09518 -5.8772977 -121.15941 193.23896 -89.711448 -327.09518 0 1291700 -327.09531 -327.09531 2.3019738 5.6561516 3.2536851 -2.0039152 -327.09531 0 1291800 -327.09532 -327.09532 -0.36896183 0.21401729 2.4988948 -3.8197976 -327.09532 0 1291900 -327.09532 -327.09532 -1.1366788 -1.3551665 -1.0528128 -1.0020572 -327.09532 0 1292000 -327.09532 -327.09532 -0.015232048 -0.016532597 -0.013864739 -0.015298808 -327.09532 0 1292060 -327.09532 -327.09532 3.5219875e-05 -0.002288679 0.00096775872 0.0014265799 -327.09532 0 Loop time of 0.680988 on 1 procs for 465 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 = -327.094967858 -327.095317059 -327.095317059 Force two-norm initial, final = 0.43274 3.69961e-06 Force max component initial, final = 0.257206 2.85242e-06 Final line search alpha, max atom move = 1 2.85242e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55665 | 0.55665 | 0.55665 | 0.0 | 81.74 Neigh | 0.040054 | 0.040054 | 0.040054 | 0.0 | 5.88 Comm | 0.023241 | 0.023241 | 0.023241 | 0.0 | 3.41 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.13 Other | | 0.06003 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292060 -327.03659 -327.03659 93.35937 -354.29203 225.45649 408.91364 -327.03659 0 1292100 -327.03776 -327.03776 2.9453411 -16.900449 19.205433 6.5310396 -327.03776 0 1292200 -327.03781 -327.03781 -2.3907078 -2.5337061 -2.5118889 -2.1265284 -327.03781 0 1292300 -327.03782 -327.03782 -1.4715093 -1.5693693 -2.0902553 -0.75490338 -327.03782 0 1292400 -327.03782 -327.03782 0.9833005 0.35478999 0.64957805 1.9455334 -327.03782 0 1292500 -327.03782 -327.03782 -0.035084347 0.084686005 -0.14056014 -0.049378904 -327.03782 0 1292600 -327.03782 -327.03782 -0.018511718 -0.07205302 0.0037924265 0.012725441 -327.03782 0 1292700 -327.03782 -327.03782 -0.00083912727 0.00053926206 -0.0013947697 -0.0016618741 -327.03782 0 1292800 -327.03782 -327.03782 -1.6585661e-05 -1.8635164e-05 -1.6205491e-05 -1.4916327e-05 -327.03782 0 1292900 -327.03782 -327.03782 -7.1356971e-10 3.1262258e-09 -9.6371636e-09 4.3702287e-09 -327.03782 0 1292923 -327.03782 -327.03782 2.8648221e-08 4.7600788e-08 3.3259012e-08 5.084863e-09 -327.03782 0 Loop time of 1.2192 on 1 procs for 863 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.036591851 -327.037816124 -327.037816124 Force two-norm initial, final = 0.74576 7.33881e-11 Force max component initial, final = 0.509554 5.93383e-11 Final line search alpha, max atom move = 1 5.93383e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0312 | 1.0312 | 1.0312 | 0.0 | 84.58 Neigh | 0.035439 | 0.035439 | 0.035439 | 0.0 | 2.91 Comm | 0.039686 | 0.039686 | 0.039686 | 0.0 | 3.26 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.0016394 | 0.0016394 | 0.0016394 | 0.0 | 0.13 Other | | 0.111 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 51 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 : 1292923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292923 -326.95537 -326.95537 167.42295 -392.87536 314.42313 580.72108 -326.95537 0 1293000 -326.95765 -326.95765 -3.1362646 17.62816 -58.681597 31.644642 -326.95765 0 1293100 -326.95769 -326.95769 -0.69656383 -1.0576332 -0.7364446 -0.29561366 -326.95769 0 1293200 -326.95769 -326.95769 -1.4399871 -1.9545358 -1.7041548 -0.66127058 -326.95769 0 1293300 -326.95769 -326.95769 -0.0061029478 -0.0069957916 -0.049373597 0.038060546 -326.95769 0 1293400 -326.95769 -326.95769 0.00013672753 0.00080681363 0.00022814735 -0.00062477839 -326.95769 0 1293500 -326.95769 -326.95769 2.1711857e-05 -0.00022184788 -6.9657127e-05 0.00035664058 -326.95769 0 1293600 -326.95769 -326.95769 -1.1679686e-07 -4.3613724e-08 -5.1998878e-08 -2.5477799e-07 -326.95769 0 1293700 -326.95769 -326.95769 5.5598242e-09 -1.4920498e-09 1.8043747e-08 1.2777527e-10 -326.95769 0 1293730 -326.95769 -326.95769 2.8169647e-09 5.685077e-09 2.0009624e-09 7.6485454e-10 -326.95769 0 Loop time of 1.16769 on 1 procs for 807 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.955373114 -326.957694054 -326.957694054 Force two-norm initial, final = 0.980557 9.12807e-12 Force max component initial, final = 0.723717 7.08841e-12 Final line search alpha, max atom move = 1 7.08841e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9644 | 0.9644 | 0.9644 | 0.0 | 82.59 Neigh | 0.058432 | 0.058432 | 0.058432 | 0.0 | 5.00 Comm | 0.039187 | 0.039187 | 0.039187 | 0.0 | 3.36 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.02 Modify | 0.0015295 | 0.0015295 | 0.0015295 | 0.0 | 0.13 Other | | 0.1039 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293730 -327.03102 -327.03102 -157.04074 -9.5015904 45.538567 -507.15918 -327.03102 0 1293800 -327.03269 -327.03269 -16.712773 -2.7419758 -28.781603 -18.614741 -327.03269 0 1293900 -327.03276 -327.03276 -2.0230976 -3.9514192 -2.8279239 0.71005039 -327.03276 0 1294000 -327.03277 -327.03277 0.68211453 0.16128014 1.9241261 -0.039062655 -327.03277 0 1294100 -327.03277 -327.03277 -0.020854801 -0.032527927 0.021053436 -0.051089911 -327.03277 0 1294200 -327.03277 -327.03277 -0.00027180215 -0.00040374954 -0.00049249678 8.0839875e-05 -327.03277 0 1294300 -327.03277 -327.03277 -0.00020207939 2.0253441e-05 -0.00093366335 0.00030717175 -327.03277 0 1294400 -327.03277 -327.03277 -7.1009956e-07 -2.8342342e-06 -4.5682137e-07 1.1607569e-06 -327.03277 0 1294467 -327.03277 -327.03277 9.5991692e-08 -7.9907304e-08 2.1613327e-09 3.6572105e-07 -327.03277 0 Loop time of 1.08402 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.031023047 -327.032768323 -327.032768323 Force two-norm initial, final = 0.660304 4.74419e-10 Force max component initial, final = 0.632154 4.55885e-10 Final line search alpha, max atom move = 1 4.55885e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88273 | 0.88273 | 0.88273 | 0.0 | 81.43 Neigh | 0.067027 | 0.067027 | 0.067027 | 0.0 | 6.18 Comm | 0.037228 | 0.037228 | 0.037228 | 0.0 | 3.43 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0013921 | 0.0013921 | 0.0013921 | 0.0 | 0.13 Other | | 0.09542 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294467 -326.94662 -326.94662 141.11096 -426.37968 262.66735 587.0452 -326.94662 0 1294500 -326.94882 -326.94882 -4.1955835 2.8391769 1.7242459 -17.150173 -326.94882 0 1294600 -326.94896 -326.94896 -1.2015389 -1.0589677 -1.2367271 -1.3089217 -326.94896 0 1294700 -326.94896 -326.94896 0.18044038 0.41847618 1.0788252 -0.95598027 -326.94896 0 1294800 -326.94896 -326.94896 -0.039900124 -0.027050446 0.072384172 -0.1650341 -326.94896 0 1294900 -326.94896 -326.94896 0.028367494 0.022096722 0.050739118 0.012266642 -326.94896 0 1295000 -326.94896 -326.94896 -0.0087174139 -0.026752373 0.038135609 -0.037535477 -326.94896 0 1295100 -326.94896 -326.94896 0.016886795 0.014388985 0.03735235 -0.0010809519 -326.94896 0 1295200 -326.94896 -326.94896 0.00077854812 -0.00033754232 -0.0004943371 0.0031675238 -326.94896 0 1295300 -326.94896 -326.94896 -2.8697392e-07 -7.1322017e-08 -4.499378e-07 -3.3966195e-07 -326.94896 0 1295397 -326.94896 -326.94896 2.9562738e-08 8.2786888e-08 1.9436111e-08 -1.3534785e-08 -326.94896 0 Loop time of 1.35239 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.946622737 -326.94896056 -326.94896056 Force two-norm initial, final = 0.984806 1.09051e-10 Force max component initial, final = 0.731603 1.0322e-10 Final line search alpha, max atom move = 1 1.0322e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1184 | 1.1184 | 1.1184 | 0.0 | 82.69 Neigh | 0.065355 | 0.065355 | 0.065355 | 0.0 | 4.83 Comm | 0.045761 | 0.045761 | 0.045761 | 0.0 | 3.38 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.02 Modify | 0.0017867 | 0.0017867 | 0.0017867 | 0.0 | 0.13 Other | | 0.1208 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 91 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295397 -326.85786 -326.85786 201.6958 -383.64637 345.25068 643.48307 -326.85786 0 1295400 -326.85829 -326.85829 40.127416 -11.218091 -276.3339 407.93424 -326.85829 0 1295500 -326.86059 -326.86059 -3.9138221 -13.977028 -9.0041094 11.239671 -326.86059 0 1295600 -326.86063 -326.86063 -0.65599168 -0.29503188 -0.53702784 -1.1359153 -326.86063 0 1295700 -326.86063 -326.86063 0.42450567 0.14052493 0.48812667 0.6448654 -326.86063 0 1295800 -326.86063 -326.86063 0.10012218 0.01361154 0.16174055 0.12501444 -326.86063 0 1295900 -326.86063 -326.86063 -0.0027524266 -0.0019748543 0.014485638 -0.020768064 -326.86063 0 1295996 -326.86063 -326.86063 -0.00017625304 -0.00031740476 -0.00028710473 7.5750365e-05 -326.86063 0 Loop time of 0.895899 on 1 procs for 599 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.857860506 -326.860630663 -326.860630663 Force two-norm initial, final = 1.05378 5.60448e-07 Force max component initial, final = 0.80206 3.95824e-07 Final line search alpha, max atom move = 1 3.95824e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72167 | 0.72167 | 0.72167 | 0.0 | 80.55 Neigh | 0.062848 | 0.062848 | 0.062848 | 0.0 | 7.02 Comm | 0.030894 | 0.030894 | 0.030894 | 0.0 | 3.45 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 0.13 Other | | 0.07916 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295996 -326.77423 -326.77423 178.11204 -342.78241 228.57383 648.54471 -326.77423 0 1296000 -326.77569 -326.77569 -544.20607 -604.60512 -724.61784 -303.39524 -326.77569 0 1296100 -326.77673 -326.77673 0.59948756 6.3506759 0.47853364 -5.0307468 -326.77673 0 1296200 -326.77674 -326.77674 0.72571573 0.66567549 0.84983616 0.66163554 -326.77674 0 1296300 -326.77674 -326.77674 0.18534799 0.47202227 0.11993846 -0.035916765 -326.77674 0 1296400 -326.77674 -326.77674 -0.034853496 0.042801704 -0.19568625 0.048324056 -326.77674 0 1296500 -326.77674 -326.77674 0.13386807 0.21591729 0.24735386 -0.061666936 -326.77674 0 1296600 -326.77674 -326.77674 0.001325087 0.046101547 -0.041262262 -0.00086402359 -326.77674 0 1296609 -326.77674 -326.77674 0.01188536 -0.0048429721 0.029409159 0.011089892 -326.77674 0 Loop time of 0.89649 on 1 procs for 613 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 = -326.774233016 -326.776743916 -326.776743916 Force two-norm initial, final = 0.982456 4.80426e-05 Force max component initial, final = 0.808557 3.66672e-05 Final line search alpha, max atom move = 1 3.66672e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73804 | 0.73804 | 0.73804 | 0.0 | 82.33 Neigh | 0.046345 | 0.046345 | 0.046345 | 0.0 | 5.17 Comm | 0.030778 | 0.030778 | 0.030778 | 0.0 | 3.43 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0011804 | 0.0011804 | 0.0011804 | 0.0 | 0.13 Other | | 0.07995 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296609 -326.70131 -326.70131 161.02545 -284.00204 191.98081 575.09759 -326.70131 0 1296700 -326.7033 -326.7033 -22.454763 -17.270111 -28.446225 -21.647955 -326.7033 0 1296800 -326.70331 -326.70331 -0.3699722 -0.53105942 0.58095981 -1.159817 -326.70331 0 1296900 -326.70331 -326.70331 -1.5440466 -1.4004561 -2.9545969 -0.27708682 -326.70331 0 1297000 -326.70331 -326.70331 0.3774645 -0.004663239 0.80234102 0.33471572 -326.70331 0 1297100 -326.70331 -326.70331 0.027123911 0.10280809 -0.102157 0.080720642 -326.70331 0 1297200 -326.70331 -326.70331 0.015999004 -0.0041476726 0.04028466 0.011860024 -326.70331 0 1297300 -326.70331 -326.70331 0.0074500001 0.022334551 -0.01349858 0.01351403 -326.70331 0 1297389 -326.70331 -326.70331 -2.9518451e-05 -1.549912e-05 -1.5368464e-05 -5.7687768e-05 -326.70331 0 Loop time of 1.1282 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.701307224 -326.703314147 -326.703314147 Force two-norm initial, final = 0.856615 1.18344e-07 Force max component initial, final = 0.717129 7.19313e-08 Final line search alpha, max atom move = 1 7.19313e-08 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93063 | 0.93063 | 0.93063 | 0.0 | 82.49 Neigh | 0.057199 | 0.057199 | 0.057199 | 0.0 | 5.07 Comm | 0.037934 | 0.037934 | 0.037934 | 0.0 | 3.36 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.0014782 | 0.0014782 | 0.0014782 | 0.0 | 0.13 Other | | 0.1008 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297389 -326.64387 -326.64387 84.090361 -268.80953 111.10334 409.97728 -326.64387 0 1297400 -326.64473 -326.64473 10.908638 11.869542 13.799717 7.0566565 -326.64473 0 1297500 -326.64501 -326.64501 11.26064 13.4145 4.2999026 16.067519 -326.64501 0 1297600 -326.64503 -326.64503 0.84113476 0.96258335 0.23051678 1.3303042 -326.64503 0 1297700 -326.64503 -326.64503 0.30831825 0.34283254 0.4038947 0.1782275 -326.64503 0 1297800 -326.64503 -326.64503 0.0080496076 0.12928078 -0.098338364 -0.006793594 -326.64503 0 1297853 -326.64503 -326.64503 0.022838302 0.023843971 0.029168401 0.015502534 -326.64503 0 Loop time of 0.699062 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 = -326.643873918 -326.64502577 -326.64502577 Force two-norm initial, final = 0.643696 6.68906e-05 Force max component initial, final = 0.511339 3.63813e-05 Final line search alpha, max atom move = 1 3.63813e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55575 | 0.55575 | 0.55575 | 0.0 | 79.50 Neigh | 0.057423 | 0.057423 | 0.057423 | 0.0 | 8.21 Comm | 0.024656 | 0.024656 | 0.024656 | 0.0 | 3.53 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.13 Other | | 0.06022 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297853 -326.60471 -326.60471 51.997418 -190.76627 67.029441 279.72908 -326.60471 0 1297900 -326.60518 -326.60518 19.00102 22.875622 8.0369014 26.090537 -326.60518 0 1298000 -326.60521 -326.60521 1.3057235 1.8577401 0.89356742 1.1658632 -326.60521 0 1298100 -326.60521 -326.60521 -0.036805757 -0.14109354 -0.24545872 0.27613499 -326.60521 0 1298200 -326.60521 -326.60521 -0.047690474 0.099657341 -0.058935802 -0.18379296 -326.60521 0 1298300 -326.60521 -326.60521 0.12195784 0.094862894 0.1546796 0.11633103 -326.60521 0 1298400 -326.60521 -326.60521 -0.039299079 -0.038262346 -0.025402859 -0.054232032 -326.60521 0 1298486 -326.60521 -326.60521 0.0047175444 0.0052390168 0.004949076 0.0039645404 -326.60521 0 Loop time of 0.923283 on 1 procs for 633 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.604713235 -326.605214087 -326.605214087 Force two-norm initial, final = 0.441795 1.37548e-05 Force max component initial, final = 0.348936 6.53628e-06 Final line search alpha, max atom move = 1 6.53628e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75689 | 0.75689 | 0.75689 | 0.0 | 81.98 Neigh | 0.051559 | 0.051559 | 0.051559 | 0.0 | 5.58 Comm | 0.031416 | 0.031416 | 0.031416 | 0.0 | 3.40 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.0012121 | 0.0012121 | 0.0012121 | 0.0 | 0.13 Other | | 0.08204 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298486 -326.5847 -326.5847 35.775314 -78.50833 40.966699 144.86757 -326.5847 0 1298500 -326.58482 -326.58482 -25.171079 15.851554 -55.570567 -35.794223 -326.58482 0 1298600 -326.58483 -326.58483 -2.481267 -6.7825525 -0.522981 -0.13826735 -326.58483 0 1298700 -326.58484 -326.58484 1.3778446 2.8222025 0.37467993 0.93665133 -326.58484 0 1298800 -326.58484 -326.58484 -0.36030007 -0.88322706 0.37446326 -0.5721364 -326.58484 0 1298900 -326.58484 -326.58484 -0.034833015 0.040852673 -0.20764331 0.062291594 -326.58484 0 1299000 -326.58484 -326.58484 -0.00036703516 0.00028418565 0.0034653501 -0.0048506412 -326.58484 0 1299100 -326.58484 -326.58484 0.00039042618 0.00058633346 0.00038733749 0.00019760758 -326.58484 0 1299200 -326.58484 -326.58484 4.0310882e-06 0.00021003227 -0.00021183685 1.3897837e-05 -326.58484 0 1299300 -326.58484 -326.58484 7.6703231e-09 6.7818459e-09 1.2760825e-08 3.468298e-09 -326.58484 0 1299321 -326.58484 -326.58484 -1.0422873e-09 2.2952601e-09 -2.3024046e-09 -3.1197175e-09 -326.58484 0 Loop time of 1.16532 on 1 procs for 835 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.584695885 -326.584835876 -326.584835876 Force two-norm initial, final = 0.218152 7.03645e-12 Force max component initial, final = 0.18072 3.89173e-12 Final line search alpha, max atom move = 1 3.89173e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99746 | 0.99746 | 0.99746 | 0.0 | 85.60 Neigh | 0.020991 | 0.020991 | 0.020991 | 0.0 | 1.80 Comm | 0.037322 | 0.037322 | 0.037322 | 0.0 | 3.20 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.02 Modify | 0.0016136 | 0.0016136 | 0.0016136 | 0.0 | 0.14 Other | | 0.1077 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 1299321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299321 -326.58445 -326.58445 1.9823512 7.7715794 0.027619957 -1.8521458 -326.58445 0 1299400 -326.58446 -326.58446 0.011895582 -0.040418424 -0.096118984 0.17222416 -326.58446 0 1299500 -326.58446 -326.58446 -0.39328214 -0.59801148 0.11503149 -0.69686643 -326.58446 0 1299600 -326.58446 -326.58446 -0.047875278 0.15715156 -0.23245446 -0.068322936 -326.58446 0 1299700 -326.58446 -326.58446 0.89474785 0.80681444 0.92017939 0.95724971 -326.58446 0 1299800 -326.58446 -326.58446 0.0034212946 0.013677151 -0.00014038615 -0.003272881 -326.58446 0 1299900 -326.58446 -326.58446 -5.4371188e-05 -0.00016942747 0.00024998106 -0.00024366715 -326.58446 0 1300000 -326.58446 -326.58446 -3.628963e-07 -4.6935309e-07 -1.6367702e-06 1.0174344e-06 -326.58446 0 1300100 -326.58446 -326.58446 2.8371065e-07 2.8296833e-07 3.2601962e-07 2.4214399e-07 -326.58446 0 1300143 -326.58446 -326.58446 -2.673333e-09 -1.0055941e-09 3.7842428e-09 -1.0798648e-08 -326.58446 0 Loop time of 1.13069 on 1 procs for 822 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.584449869 -326.584460694 -326.584460694 Force two-norm initial, final = 0.0178351 1.99318e-11 Force max component initial, final = 0.00969535 1.34718e-11 Final line search alpha, max atom move = 1 1.34718e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98324 | 0.98324 | 0.98324 | 0.0 | 86.96 Neigh | 0.0042279 | 0.0042279 | 0.0042279 | 0.0 | 0.37 Comm | 0.035395 | 0.035395 | 0.035395 | 0.0 | 3.13 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0015793 | 0.0015793 | 0.0015793 | 0.0 | 0.14 Other | | 0.106 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300143 -326.60438 -326.60438 -32.460193 111.21576 -60.058538 -148.5378 -326.60438 0 1300200 -326.60453 -326.60453 -7.0028543 -9.6162089 4.5653526 -15.957707 -326.60453 0 1300300 -326.60454 -326.60454 -0.49064382 -0.52816592 -0.033306998 -0.91045853 -326.60454 0 1300400 -326.60454 -326.60454 0.078729105 0.014071576 0.035491108 0.18662463 -326.60454 0 1300500 -326.60454 -326.60454 -0.019066621 -0.0049580812 -0.032092237 -0.020149546 -326.60454 0 1300543 -326.60454 -326.60454 -0.00047315841 0.00086939214 -0.00071325572 -0.0015756117 -326.60454 0 Loop time of 0.575907 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 = -326.604378949 -326.604537999 -326.604537999 Force two-norm initial, final = 0.249545 3.20809e-06 Force max component initial, final = 0.185307 1.96569e-06 Final line search alpha, max atom move = 1 1.96569e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4789 | 0.4789 | 0.4789 | 0.0 | 83.16 Neigh | 0.02518 | 0.02518 | 0.02518 | 0.0 | 4.37 Comm | 0.019207 | 0.019207 | 0.019207 | 0.0 | 3.34 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.14 Other | | 0.05173 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 36 Dangerous builds = 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 : 1300543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300543 -326.64513 -326.64513 -34.477892 246.62391 -72.046132 -278.01146 -326.64513 0 1300600 -326.64565 -326.64565 1.2536573 1.3858181 4.142653 -1.7674992 -326.64565 0 1300700 -326.64566 -326.64566 0.058664771 -0.26714007 0.41919437 0.023940012 -326.64566 0 1300800 -326.64566 -326.64566 -0.057143483 -0.14210094 0.095527681 -0.12485719 -326.64566 0 1300900 -326.64566 -326.64566 -0.34676861 -0.5986377 0.031060108 -0.47272823 -326.64566 0 1301000 -326.64566 -326.64566 -0.0023355277 -0.012969069 0.018543013 -0.012580527 -326.64566 0 1301100 -326.64566 -326.64566 0.0035604601 0.0064070091 0.0076868956 -0.0034125245 -326.64566 0 1301200 -326.64566 -326.64566 0.0022421585 0.0031952909 0.00096456001 0.0025666246 -326.64566 0 1301214 -326.64566 -326.64566 -0.00016648766 -0.00020661152 -0.0001277501 -0.00016510137 -326.64566 0 Loop time of 0.947489 on 1 procs for 671 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.645132815 -326.645657722 -326.645657722 Force two-norm initial, final = 0.482479 4.96146e-07 Force max component initial, final = 0.346817 2.57697e-07 Final line search alpha, max atom move = 1 2.57697e-07 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79947 | 0.79947 | 0.79947 | 0.0 | 84.38 Neigh | 0.029208 | 0.029208 | 0.029208 | 0.0 | 3.08 Comm | 0.030896 | 0.030896 | 0.030896 | 0.0 | 3.26 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.0013289 | 0.0013289 | 0.0013289 | 0.0 | 0.14 Other | | 0.08641 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301214 -326.705 -326.705 -100.88827 240.70831 -126.8898 -416.48332 -326.705 0 1301300 -326.70613 -326.70613 0.39236269 -1.2486321 3.3653744 -0.93965421 -326.70613 0 1301400 -326.70614 -326.70614 0.90397363 1.4015145 0.89069351 0.41971286 -326.70614 0 1301500 -326.70614 -326.70614 0.43656963 0.69107754 1.544066 -0.92543468 -326.70614 0 1301600 -326.70614 -326.70614 0.33993686 -1.2389001 0.64213298 1.6165777 -326.70614 0 1301700 -326.70614 -326.70614 0.0029591785 0.017627794 -0.032260351 0.023510092 -326.70614 0 1301800 -326.70614 -326.70614 3.8705821e-05 -2.2483695e-05 -1.4618266e-05 0.00015321942 -326.70614 0 1301900 -326.70614 -326.70614 1.2777257e-06 6.5915149e-07 1.0576541e-05 -7.4025156e-06 -326.70614 0 1302000 -326.70614 -326.70614 1.6239602e-08 1.9075877e-08 1.7314022e-08 1.2328908e-08 -326.70614 0 1302061 -326.70614 -326.70614 -2.8370601e-08 -1.6181721e-08 1.7074892e-08 -8.6004975e-08 -326.70614 0 Loop time of 1.20243 on 1 procs for 847 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.704997633 -326.706138459 -326.706138459 Force two-norm initial, final = 0.637589 1.11756e-10 Force max component initial, final = 0.519534 1.07292e-10 Final line search alpha, max atom move = 1 1.07292e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0129 | 1.0129 | 1.0129 | 0.0 | 84.24 Neigh | 0.039018 | 0.039018 | 0.039018 | 0.0 | 3.24 Comm | 0.039208 | 0.039208 | 0.039208 | 0.0 | 3.26 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0016377 | 0.0016377 | 0.0016377 | 0.0 | 0.14 Other | | 0.1095 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 1302061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302061 -326.77819 -326.77819 -121.2019 306.48453 -161.48992 -508.60031 -326.77819 0 1302100 -326.77981 -326.77981 48.736189 96.601655 -6.7621277 56.36904 -326.77981 0 1302200 -326.77993 -326.77993 -1.7483781 -1.6982234 -3.4855974 -0.061313553 -326.77993 0 1302300 -326.77993 -326.77993 -0.89380308 -0.93702781 0.0044131236 -1.7487946 -326.77993 0 1302400 -326.77993 -326.77993 -0.38752314 -0.86784763 0.29903785 -0.59375963 -326.77993 0 1302500 -326.77994 -326.77994 0.43114492 0.73350813 0.14574848 0.41417814 -326.77994 0 1302600 -326.77994 -326.77994 -0.0059514289 -0.01823315 -0.006373981 0.0067528442 -326.77994 0 1302700 -326.77994 -326.77994 6.4312104e-06 -1.911026e-06 -7.9330029e-06 2.913766e-05 -326.77994 0 1302800 -326.77994 -326.77994 -2.134675e-06 -2.1111533e-06 -2.0115292e-06 -2.2813427e-06 -326.77994 0 1302807 -326.77994 -326.77994 7.7634609e-07 -1.8177651e-06 -3.1436948e-06 7.2904981e-06 -326.77994 0 Loop time of 1.08115 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.778194679 -326.779935033 -326.779935033 Force two-norm initial, final = 0.788364 1.01979e-08 Force max component initial, final = 0.634366 9.09406e-09 Final line search alpha, max atom move = 1 9.09406e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9016 | 0.9016 | 0.9016 | 0.0 | 83.39 Neigh | 0.045152 | 0.045152 | 0.045152 | 0.0 | 4.18 Comm | 0.035946 | 0.035946 | 0.035946 | 0.0 | 3.32 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.03 Modify | 0.0014627 | 0.0014627 | 0.0014627 | 0.0 | 0.14 Other | | 0.09671 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 1302807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302807 -326.85995 -326.85995 -133.05919 359.05377 -192.30755 -565.92379 -326.85995 0 1302900 -326.86215 -326.86215 -16.336127 -17.111537 -9.4191503 -22.477695 -326.86215 0 1303000 -326.86217 -326.86217 -0.67242168 -0.39719926 -0.48098031 -1.1390855 -326.86217 0 1303100 -326.86217 -326.86217 0.46700101 0.98243653 0.1509416 0.2676249 -326.86217 0 1303200 -326.86217 -326.86217 -0.068734147 0.016703049 0.0069050639 -0.22981055 -326.86217 0 1303300 -326.86217 -326.86217 0.02956577 0.033296141 0.048240367 0.007160801 -326.86217 0 1303384 -326.86217 -326.86217 0.0074474359 -0.015971255 0.0054880357 0.032825527 -326.86217 0 Loop time of 0.859112 on 1 procs for 577 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.859954061 -326.862170035 -326.862170035 Force two-norm initial, final = 0.892692 5.38067e-05 Force max component initial, final = 0.705762 4.09402e-05 Final line search alpha, max atom move = 1 4.09402e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69375 | 0.69375 | 0.69375 | 0.0 | 80.75 Neigh | 0.059617 | 0.059617 | 0.059617 | 0.0 | 6.94 Comm | 0.029716 | 0.029716 | 0.029716 | 0.0 | 3.46 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.13 Other | | 0.07479 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303384 -326.94482 -326.94482 -170.09954 369.01722 -287.19071 -592.12513 -326.94482 0 1303400 -326.94698 -326.94698 -7.1273753 -10.284614 6.439422 -17.536934 -326.94698 0 1303500 -326.94733 -326.94733 0.46998013 -1.153309 7.5465566 -4.9833072 -326.94733 0 1303600 -326.94733 -326.94733 2.3058285 -0.65646676 3.5257144 4.0482378 -326.94733 0 1303700 -326.94734 -326.94734 2.449527 2.5495172 2.5799963 2.2190676 -326.94734 0 1303800 -326.94734 -326.94734 -0.084469774 -0.046412277 -0.12811161 -0.078885432 -326.94734 0 1303900 -326.94734 -326.94734 0.017095089 0.021877084 0.0078015288 0.021606653 -326.94734 0 1304000 -326.94734 -326.94734 8.0471459e-05 -0.0054366923 0.0061654392 -0.00048733258 -326.94734 0 1304014 -326.94734 -326.94734 0.00461506 0.0025620561 0.015308126 -0.004025002 -326.94734 0 Loop time of 0.927641 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.944822053 -326.94734 -326.94734 Force two-norm initial, final = 0.964639 2.03506e-05 Force max component initial, final = 0.73831 1.90876e-05 Final line search alpha, max atom move = 1 1.90876e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75793 | 0.75793 | 0.75793 | 0.0 | 81.70 Neigh | 0.054471 | 0.054471 | 0.054471 | 0.0 | 5.87 Comm | 0.031771 | 0.031771 | 0.031771 | 0.0 | 3.42 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.13 Other | | 0.08203 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304014 -327.02473 -327.02473 -160.02663 352.59106 -245.01402 -587.65694 -327.02473 0 1304100 -327.02699 -327.02699 -0.4450968 -17.388118 -4.5078792 20.560707 -327.02699 0 1304200 -327.02705 -327.02705 -0.0088773501 -1.4617122 4.9853432 -3.5502631 -327.02705 0 1304300 -327.02705 -327.02705 0.42768239 0.51387533 -0.026352408 0.79552424 -327.02705 0 1304400 -327.02705 -327.02705 -0.012508673 0.04730804 -0.056522807 -0.028311253 -327.02705 0 1304500 -327.02705 -327.02705 -0.050527573 -0.074174451 -0.070481408 -0.0069268604 -327.02705 0 1304600 -327.02705 -327.02705 -0.003815716 -0.047996739 0.015640567 0.020909024 -327.02705 0 1304700 -327.02705 -327.02705 -0.00024946026 0.00055080058 -0.0019092628 0.00061008139 -327.02705 0 1304800 -327.02705 -327.02705 -2.3204401e-06 -4.773445e-06 5.1075446e-06 -7.2954198e-06 -327.02705 0 1304804 -327.02705 -327.02705 -1.5089038e-05 -1.5644421e-05 -1.509073e-05 -1.4531964e-05 -327.02705 0 Loop time of 1.18211 on 1 procs for 790 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.024734681 -327.027052408 -327.027052408 Force two-norm initial, final = 0.929224 3.36211e-08 Force max component initial, final = 0.732586 1.94938e-08 Final line search alpha, max atom move = 1 1.94938e-08 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94833 | 0.94833 | 0.94833 | 0.0 | 80.22 Neigh | 0.089125 | 0.089125 | 0.089125 | 0.0 | 7.54 Comm | 0.040956 | 0.040956 | 0.040956 | 0.0 | 3.46 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0015354 | 0.0015354 | 0.0015354 | 0.0 | 0.13 Other | | 0.102 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 128 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304804 -327.09091 -327.09091 -103.32073 386.61011 -253.52809 -443.04419 -327.09091 0 1304900 -327.09244 -327.09244 -0.68475474 -3.2291772 2.705756 -1.5308431 -327.09244 0 1305000 -327.09245 -327.09245 -0.49387865 -0.76955367 0.09451522 -0.8065975 -327.09245 0 1305100 -327.09245 -327.09245 -0.45377407 0.75684878 -1.5544744 -0.56369655 -327.09245 0 1305200 -327.09245 -327.09245 -0.44804746 -0.25362663 -0.80438614 -0.28612962 -327.09245 0 1305300 -327.09245 -327.09245 -5.8305316e-05 0.01179134 0.0036651927 -0.015631448 -327.09245 0 1305346 -327.09245 -327.09245 -0.017680261 -0.025468771 -0.046661566 0.019089553 -327.09245 0 Loop time of 0.794594 on 1 procs for 542 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 = -327.090914613 -327.09245109 -327.09245109 Force two-norm initial, final = 0.81451 7.17651e-05 Force max component initial, final = 0.552211 5.81641e-05 Final line search alpha, max atom move = 1 5.81641e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65117 | 0.65117 | 0.65117 | 0.0 | 81.95 Neigh | 0.04568 | 0.04568 | 0.04568 | 0.0 | 5.75 Comm | 0.026835 | 0.026835 | 0.026835 | 0.0 | 3.38 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.13 Other | | 0.06976 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305346 -327.13307 -327.13307 -48.480136 344.14017 -249.79209 -239.78849 -327.13307 0 1305400 -327.13363 -327.13363 -3.8241712 -11.760958 0.45801557 -0.16957158 -327.13363 0 1305500 -327.13365 -327.13365 -0.20428062 0.37243553 0.41649466 -1.401772 -327.13365 0 1305600 -327.13365 -327.13365 0.0021654668 0.091670168 -0.012446523 -0.072727245 -327.13365 0 1305700 -327.13365 -327.13365 -0.00075868759 -0.0008990377 -0.00083144249 -0.0005455826 -327.13365 0 1305794 -327.13365 -327.13365 -1.979078e-05 -0.00041937103 0.00049547168 -0.00013547299 -327.13365 0 Loop time of 0.664068 on 1 procs for 448 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.133073238 -327.133645843 -327.133645843 Force two-norm initial, final = 0.616595 8.53958e-07 Force max component initial, final = 0.428888 6.17578e-07 Final line search alpha, max atom move = 1 6.17578e-07 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53839 | 0.53839 | 0.53839 | 0.0 | 81.07 Neigh | 0.044286 | 0.044286 | 0.044286 | 0.0 | 6.67 Comm | 0.022726 | 0.022726 | 0.022726 | 0.0 | 3.42 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.13 Other | | 0.05772 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 1305794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305794 -327.1415 -327.1415 -29.303262 207.66514 -233.26751 -62.307418 -327.1415 0 1305800 -327.14159 -327.14159 -22.457126 10.323076 -26.672153 -51.022301 -327.14159 0 1305900 -327.14162 -327.14162 0.82825272 4.0587662 1.7987241 -3.3727322 -327.14162 0 1306000 -327.14162 -327.14162 -1.7396507 1.8880067 -2.9167402 -4.1902184 -327.14162 0 1306100 -327.14162 -327.14162 0.05628354 0.27489936 0.33414545 -0.44019419 -327.14162 0 1306186 -327.14162 -327.14162 -0.021058003 -0.023664101 0.0024298709 -0.041939779 -327.14162 0 Loop time of 0.56409 on 1 procs for 392 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 = -327.141503487 -327.141617769 -327.141617769 Force two-norm initial, final = 0.398437 6.86752e-05 Force max component initial, final = 0.290696 5.2265e-05 Final line search alpha, max atom move = 1 5.2265e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47163 | 0.47163 | 0.47163 | 0.0 | 83.61 Neigh | 0.022222 | 0.022222 | 0.022222 | 0.0 | 3.94 Comm | 0.018673 | 0.018673 | 0.018673 | 0.0 | 3.31 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.13 Other | | 0.0507 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 1306186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306186 -327.10937 -327.10937 53.179688 152.60976 -204.59946 211.52876 -327.10937 0 1306200 -327.10968 -327.10968 1.8898615 -0.5139956 2.4569413 3.7266387 -327.10968 0 1306300 -327.10974 -327.10974 1.6558604 4.3525423 -0.99297502 1.608014 -327.10974 0 1306400 -327.10974 -327.10974 -1.4064164 2.434983 -4.2607248 -2.3935076 -327.10974 0 1306500 -327.10974 -327.10974 -0.021422926 0.16902552 0.122081 -0.3553753 -327.10974 0 1306600 -327.10974 -327.10974 -0.02281985 -0.042823189 0.0091220384 -0.034758399 -327.10974 0 1306700 -327.10974 -327.10974 -0.072352561 -0.072773931 -0.048769884 -0.095513869 -327.10974 0 1306739 -327.10974 -327.10974 0.075285343 0.078273137 0.054097468 0.093485423 -327.10974 0 Loop time of 0.785682 on 1 procs for 553 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 = -327.109368236 -327.109743786 -327.109743786 Force two-norm initial, final = 0.421374 0.000168705 Force max component initial, final = 0.263598 0.000116492 Final line search alpha, max atom move = 1 0.000116492 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66667 | 0.66667 | 0.66667 | 0.0 | 84.85 Neigh | 0.020844 | 0.020844 | 0.020844 | 0.0 | 2.65 Comm | 0.025489 | 0.025489 | 0.025489 | 0.0 | 3.24 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.13 Other | | 0.07144 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 1306739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306739 -327.03669 -327.03669 170.60209 135.58003 -130.51941 506.74565 -327.03669 0 1306800 -327.03841 -327.03841 1.5673335 -1.7055801 1.7940095 4.6135711 -327.03841 0 1306900 -327.03845 -327.03845 -0.66304424 -1.6865776 -0.20924 -0.093315153 -327.03845 0 1307000 -327.03846 -327.03846 -0.16347423 -0.34881135 -0.20641174 0.064800394 -327.03846 0 1307100 -327.03846 -327.03846 0.00080726228 0.0096629424 0.027919966 -0.035161122 -327.03846 0 1307200 -327.03846 -327.03846 0.0035269293 0.0021196698 0.0046018211 0.0038592969 -327.03846 0 1307300 -327.03846 -327.03846 2.2895724e-06 1.6090098e-06 5.9769291e-06 -7.1722172e-07 -327.03846 0 1307363 -327.03846 -327.03846 -2.4234574e-05 -2.6247116e-05 -2.6788205e-05 -1.9668402e-05 -327.03846 0 Loop time of 0.923126 on 1 procs for 624 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.036692013 -327.038455488 -327.038455488 Force two-norm initial, final = 0.699128 5.28933e-08 Force max component initial, final = 0.631519 3.33929e-08 Final line search alpha, max atom move = 1 3.33929e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75549 | 0.75549 | 0.75549 | 0.0 | 81.84 Neigh | 0.054926 | 0.054926 | 0.054926 | 0.0 | 5.95 Comm | 0.030868 | 0.030868 | 0.030868 | 0.0 | 3.34 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.0011845 | 0.0011845 | 0.0011845 | 0.0 | 0.13 Other | | 0.08045 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307363 -326.93054 -326.93054 159.29213 -103.48577 -113.68565 695.04783 -326.93054 0 1307400 -326.93371 -326.93371 -5.7975399 -4.4536054 -2.4047956 -10.534219 -326.93371 0 1307500 -326.9339 -326.9339 0.67126328 2.8552075 0.15958746 -1.0010051 -326.9339 0 1307600 -326.93391 -326.93391 -0.16680992 0.38156894 -0.94643177 0.064433071 -326.93391 0 1307700 -326.93391 -326.93391 1.314137 2.2055276 1.3970524 0.33983096 -326.93391 0 1307800 -326.93391 -326.93391 0.30801518 0.47241922 0.2355785 0.21604783 -326.93391 0 1307900 -326.93391 -326.93391 0.00060527199 0.020376677 -0.01087114 -0.0076897202 -326.93391 0 1307989 -326.93391 -326.93391 -0.022660289 -0.019699645 -0.030693192 -0.01758803 -326.93391 0 Loop time of 0.928106 on 1 procs for 626 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.930541991 -326.933906648 -326.933906648 Force two-norm initial, final = 0.926093 5.27358e-05 Force max component initial, final = 0.866337 3.82648e-05 Final line search alpha, max atom move = 1 3.82648e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75763 | 0.75763 | 0.75763 | 0.0 | 81.63 Neigh | 0.056262 | 0.056262 | 0.056262 | 0.0 | 6.06 Comm | 0.031418 | 0.031418 | 0.031418 | 0.0 | 3.39 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.03 Modify | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 0.13 Other | | 0.08136 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 81 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307989 -326.79985 -326.79985 185.36796 -212.63421 -116.31622 885.05432 -326.79985 0 1308000 -326.80405 -326.80405 -24.699087 -39.850786 -23.152505 -11.093971 -326.80405 0 1308100 -326.80534 -326.80534 -24.689707 -7.407136 -22.47211 -44.189874 -326.80534 0 1308200 -326.80537 -326.80537 -0.39690403 2.8108581 -0.74676326 -3.2548069 -326.80537 0 1308300 -326.80538 -326.80538 -1.67805 -0.89879913 -5.0757503 0.94039941 -326.80538 0 1308400 -326.80538 -326.80538 0.32878862 0.052619734 0.4898898 0.44385634 -326.80538 0 1308500 -326.80538 -326.80538 -0.33169256 0.00076584348 0.14514668 -1.1409902 -326.80538 0 1308600 -326.80538 -326.80538 -0.066397913 -0.007698376 -0.069223541 -0.12227182 -326.80538 0 1308700 -326.80538 -326.80538 0.010823728 0.010932809 0.010646597 0.010891777 -326.80538 0 1308751 -326.80538 -326.80538 -0.00042080436 -0.00043460779 -0.00036565368 -0.00046215162 -326.80538 0 Loop time of 1.13891 on 1 procs for 762 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.799854699 -326.805376453 -326.805376453 Force two-norm initial, final = 1.19127 1.05612e-06 Force max component initial, final = 1.10336 5.76064e-07 Final line search alpha, max atom move = 1 5.76064e-07 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91596 | 0.91596 | 0.91596 | 0.0 | 80.42 Neigh | 0.083408 | 0.083408 | 0.083408 | 0.0 | 7.32 Comm | 0.039533 | 0.039533 | 0.039533 | 0.0 | 3.47 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.0014663 | 0.0014663 | 0.0014663 | 0.0 | 0.13 Other | | 0.09832 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 120 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308751 -326.65806 -326.65806 190.74852 -344.0064 -81.266523 997.51849 -326.65806 0 1308800 -326.6645 -326.6645 -23.236071 -27.650213 -22.234183 -19.823815 -326.6645 0 1308900 -326.66474 -326.66474 0.91877844 -6.2858948 -2.0045913 11.046821 -326.66474 0 1309000 -326.66474 -326.66474 -0.95151238 0.25726599 -0.82321972 -2.2885834 -326.66474 0 1309100 -326.66474 -326.66474 1.0742125 1.5479704 0.22596455 1.4487024 -326.66474 0 1309200 -326.66474 -326.66474 0.036484003 0.090963469 0.06293897 -0.04445043 -326.66474 0 1309300 -326.66474 -326.66474 0.00041923268 0.0040477869 0.0068429501 -0.0096330389 -326.66474 0 1309400 -326.66474 -326.66474 1.4814361e-05 0.00017025287 0.00016970446 -0.00029551426 -326.66474 0 1309500 -326.66474 -326.66474 1.3538689e-06 1.4649786e-05 -4.8824173e-06 -5.7057625e-06 -326.66474 0 1309600 -326.66474 -326.66474 3.4942849e-09 2.0104268e-08 3.2061467e-09 -1.282756e-08 -326.66474 0 1309700 -326.66474 -326.66474 5.6742498e-10 -2.1801982e-09 -1.5081096e-09 5.3905828e-09 -326.66474 0 1309742 -326.66474 -326.66474 1.5745479e-09 6.2868553e-10 7.7641231e-10 3.3185459e-09 -326.66474 0 Loop time of 1.43958 on 1 procs for 991 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.658062451 -326.664743819 -326.664743819 Force two-norm initial, final = 1.37069 4.69753e-12 Force max component initial, final = 1.24393 4.13748e-12 Final line search alpha, max atom move = 1 4.13748e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1913 | 1.1913 | 1.1913 | 0.0 | 82.75 Neigh | 0.069829 | 0.069829 | 0.069829 | 0.0 | 4.85 Comm | 0.048354 | 0.048354 | 0.048354 | 0.0 | 3.36 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.02 Modify | 0.0018995 | 0.0018995 | 0.0018995 | 0.0 | 0.13 Other | | 0.1278 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309742 -326.51177 -326.51177 253.57338 -309.90822 -37.149722 1107.7781 -326.51177 0 1309800 -326.51899 -326.51899 30.677838 0.48133416 34.197348 57.354833 -326.51899 0 1309900 -326.51914 -326.51914 0.66176592 -1.2188615 6.495842 -3.2916828 -326.51914 0 1310000 -326.51914 -326.51914 -0.092705424 -0.041809938 0.080876137 -0.31718247 -326.51914 0 1310100 -326.51914 -326.51914 -0.052172569 -0.22812789 0.08045281 -0.008842633 -326.51914 0 1310200 -326.51914 -326.51914 -0.12611496 -0.10784992 -0.17282926 -0.097665687 -326.51914 0 1310300 -326.51914 -326.51914 -9.6661691e-05 4.2711143e-05 0.00029107255 -0.00062376877 -326.51914 0 1310400 -326.51914 -326.51914 -1.3222042e-07 4.9851345e-07 -5.8411707e-07 -3.1105763e-07 -326.51914 0 1310500 -326.51914 -326.51914 8.6797666e-08 1.2653594e-07 2.4536136e-07 -1.115043e-07 -326.51914 0 1310545 -326.51914 -326.51914 2.5253849e-09 1.7565882e-08 -9.4383241e-09 -5.5140294e-10 -326.51914 0 Loop time of 1.177 on 1 procs for 803 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.511769324 -326.519137981 -326.519137981 Force two-norm initial, final = 1.48836 2.68824e-11 Force max component initial, final = 1.38178 2.19222e-11 Final line search alpha, max atom move = 1 2.19222e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96501 | 0.96501 | 0.96501 | 0.0 | 81.99 Neigh | 0.065875 | 0.065875 | 0.065875 | 0.0 | 5.60 Comm | 0.039984 | 0.039984 | 0.039984 | 0.0 | 3.40 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0015495 | 0.0015495 | 0.0015495 | 0.0 | 0.13 Other | | 0.1044 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310545 -326.36905 -326.36905 252.10026 -327.36543 -16.260386 1099.9266 -326.36905 0 1310600 -326.37593 -326.37593 -5.2055801 -2.7346391 -7.7804113 -5.1016898 -326.37593 0 1310700 -326.37613 -326.37613 -1.0868933 -3.9081395 0.07520788 0.57225162 -326.37613 0 1310800 -326.37613 -326.37613 -0.23228251 -1.1164743 0.28578327 0.13384346 -326.37613 0 1310900 -326.37613 -326.37613 0.14078202 0.14206771 0.12293776 0.1573406 -326.37613 0 1311000 -326.37613 -326.37613 0.002351655 -0.019293756 0.015002023 0.011346698 -326.37613 0 1311100 -326.37613 -326.37613 5.8382242e-05 -0.00017148124 8.6741142e-05 0.00025988683 -326.37613 0 1311200 -326.37613 -326.37613 6.5002713e-05 -8.421107e-05 7.4544837e-05 0.00020467437 -326.37613 0 1311222 -326.37613 -326.37613 8.5027177e-06 1.0260045e-05 1.4491635e-05 7.564734e-07 -326.37613 0 Loop time of 0.979029 on 1 procs for 677 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.369053951 -326.376131938 -326.376131938 Force two-norm initial, final = 1.48302 2.47102e-08 Force max component initial, final = 1.37239 1.80856e-08 Final line search alpha, max atom move = 1 1.80856e-08 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81396 | 0.81396 | 0.81396 | 0.0 | 83.14 Neigh | 0.043388 | 0.043388 | 0.043388 | 0.0 | 4.43 Comm | 0.032715 | 0.032715 | 0.032715 | 0.0 | 3.34 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.0012887 | 0.0012887 | 0.0012887 | 0.0 | 0.13 Other | | 0.08748 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 62 Dangerous builds = 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 : 1311222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311222 -326.23635 -326.23635 237.8414 -320.95224 -1.9690952 1036.4455 -326.23635 0 1311300 -326.24241 -326.24241 -91.473567 -107.60478 -63.409691 -103.40623 -326.24241 0 1311400 -326.24251 -326.24251 0.16667082 0.72800892 -0.5754216 0.34742516 -326.24251 0 1311500 -326.24251 -326.24251 0.14990641 -0.21321002 -0.48996414 1.1528934 -326.24251 0 1311600 -326.24251 -326.24251 -0.22019339 -0.25624548 0.1090656 -0.51340029 -326.24251 0 1311700 -326.24251 -326.24251 0.027119189 0.02108482 0.022195271 0.038077475 -326.24251 0 1311800 -326.24251 -326.24251 -1.8972709e-05 0.001031462 0.00039857634 -0.0014869564 -326.24251 0 1311900 -326.24251 -326.24251 -0.00031894359 -0.00040597511 -0.00051913638 -3.1719292e-05 -326.24251 0 1312000 -326.24251 -326.24251 1.6266479e-07 9.0361565e-08 5.7673521e-08 3.3995927e-07 -326.24251 0 1312062 -326.24251 -326.24251 3.0690568e-08 1.7576089e-08 8.2321577e-08 -7.8259603e-09 -326.24251 0 Loop time of 1.24169 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.236352171 -326.24250885 -326.24250885 Force two-norm initial, final = 1.40104 1.06469e-10 Force max component initial, final = 1.29358 1.02768e-10 Final line search alpha, max atom move = 1 1.02768e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0139 | 1.0139 | 1.0139 | 0.0 | 81.65 Neigh | 0.07407 | 0.07407 | 0.07407 | 0.0 | 5.97 Comm | 0.042278 | 0.042278 | 0.042278 | 0.0 | 3.40 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.02 Modify | 0.0016177 | 0.0016177 | 0.0016177 | 0.0 | 0.13 Other | | 0.1096 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312062 -326.11877 -326.11877 179.08686 -360.81482 -17.506003 915.58141 -326.11877 0 1312100 -326.12324 -326.12324 32.416145 9.3594701 75.575695 12.313271 -326.12324 0 1312200 -326.12356 -326.12356 2.3942226 1.4044726 0.45254857 5.3256466 -326.12356 0 1312300 -326.12357 -326.12357 -0.48957914 -1.76519 0.42547538 -0.12902285 -326.12357 0 1312400 -326.12357 -326.12357 0.26147822 1.5116044 1.0896941 -1.8168639 -326.12357 0 1312500 -326.12357 -326.12357 -0.24276087 -0.35538304 0.03373319 -0.40663276 -326.12357 0 1312600 -326.12357 -326.12357 -0.55108356 -0.38323133 -0.34920019 -0.92081917 -326.12357 0 1312700 -326.12357 -326.12357 -0.16140319 -0.17810276 -0.38127367 0.075166878 -326.12357 0 1312800 -326.12357 -326.12357 0.0075051264 -0.00046441262 0.01178943 0.011190362 -326.12357 0 1312900 -326.12357 -326.12357 -3.5821309e-06 -2.8767474e-06 -5.0524151e-06 -2.8172303e-06 -326.12357 0 1313000 -326.12357 -326.12357 -1.2193032e-07 -1.0221721e-07 -1.5519901e-07 -1.0837475e-07 -326.12357 0 1313098 -326.12357 -326.12357 -6.215203e-09 -2.2827101e-09 -7.394313e-09 -8.968586e-09 -326.12357 0 Loop time of 1.50997 on 1 procs for 1036 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.118774579 -326.123570133 -326.123570133 Force two-norm initial, final = 1.26836 1.54311e-11 Force max component initial, final = 1.14307 1.11957e-11 Final line search alpha, max atom move = 1 1.11957e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2523 | 1.2523 | 1.2523 | 0.0 | 82.94 Neigh | 0.070924 | 0.070924 | 0.070924 | 0.0 | 4.70 Comm | 0.050801 | 0.050801 | 0.050801 | 0.0 | 3.36 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.02 Modify | 0.0019658 | 0.0019658 | 0.0019658 | 0.0 | 0.13 Other | | 0.1337 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313098 -326.02007 -326.02007 162.69435 -292.14577 -3.238928 783.46773 -326.02007 0 1313100 -326.02037 -326.02037 106.93538 186.00716 143.54219 -8.7432211 -326.02037 0 1313200 -326.02349 -326.02349 12.650467 -9.5339135 -5.6277993 53.113115 -326.02349 0 1313300 -326.0235 -326.0235 0.090588786 -0.1204864 0.090153119 0.30209964 -326.0235 0 1313400 -326.0235 -326.0235 -0.087976192 -0.08493109 -0.14917089 -0.029826597 -326.0235 0 1313500 -326.0235 -326.0235 3.6169823e-05 0.0032533256 -0.0032273919 8.2575699e-05 -326.0235 0 1313600 -326.0235 -326.0235 3.3737035e-08 5.704139e-08 -1.9610906e-08 6.378062e-08 -326.0235 0 1313700 -326.0235 -326.0235 2.4888127e-09 -1.9696616e-08 2.7717254e-08 -5.5420064e-10 -326.0235 0 1313772 -326.0235 -326.0235 2.0019761e-09 -2.5105917e-09 -5.3307912e-09 1.3847311e-08 -326.0235 0 Loop time of 0.98065 on 1 procs for 674 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.020067778 -326.023497818 -326.023497818 Force two-norm initial, final = 1.07761 1.98461e-11 Force max component initial, final = 0.97838 1.72907e-11 Final line search alpha, max atom move = 1 1.72907e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81124 | 0.81124 | 0.81124 | 0.0 | 82.72 Neigh | 0.044699 | 0.044699 | 0.044699 | 0.0 | 4.56 Comm | 0.035436 | 0.035436 | 0.035436 | 0.0 | 3.61 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.13 Other | | 0.08777 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 64 Dangerous builds = 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 : 1313772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313772 -325.94151 -325.94151 143.69372 -209.56049 9.7417118 630.89993 -325.94151 0 1313800 -325.94355 -325.94355 15.893822 -4.7476247 66.638231 -14.209141 -325.94355 0 1313900 -325.94372 -325.94372 0.28352681 -0.9747921 0.68917718 1.1361953 -325.94372 0 1314000 -325.94372 -325.94372 -0.67802317 -0.38641895 0.14259696 -1.7902475 -325.94372 0 1314100 -325.94372 -325.94372 0.15519669 -0.04695536 0.37527184 0.13727361 -325.94372 0 1314200 -325.94372 -325.94372 -0.0074929898 -0.031578257 -0.022765259 0.031864547 -325.94372 0 1314275 -325.94372 -325.94372 0.0014609346 0.00059575273 -0.0066368536 0.010423905 -325.94372 0 Loop time of 0.737991 on 1 procs for 503 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.941513469 -325.943723343 -325.943723343 Force two-norm initial, final = 0.857294 1.64499e-05 Force max component initial, final = 0.788029 1.30193e-05 Final line search alpha, max atom move = 1 1.30193e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60443 | 0.60443 | 0.60443 | 0.0 | 81.90 Neigh | 0.041771 | 0.041771 | 0.041771 | 0.0 | 5.66 Comm | 0.025129 | 0.025129 | 0.025129 | 0.0 | 3.41 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.13 Other | | 0.06555 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 60 Dangerous builds = 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 : 1314275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314275 -325.88469 -325.88469 70.584157 -177.1936 -15.061506 404.00757 -325.88469 0 1314300 -325.88565 -325.88565 3.2423582 8.1044048 -14.347833 15.970502 -325.88565 0 1314400 -325.88573 -325.88573 0.049215357 -0.52535058 1.5764812 -0.90348459 -325.88573 0 1314500 -325.88573 -325.88573 -0.22739238 -0.39610409 -0.60823308 0.32216003 -325.88573 0 1314600 -325.88573 -325.88573 -0.1269201 -0.40865796 -0.36551134 0.393409 -325.88573 0 1314700 -325.88573 -325.88573 -0.60906192 -0.13145598 -1.1919221 -0.50380771 -325.88573 0 1314800 -325.88573 -325.88573 0.0052566562 0.038105292 -0.039588085 0.017252761 -325.88573 0 1314900 -325.88573 -325.88573 0.00057838686 7.6010598e-05 0.0028688257 -0.0012096757 -325.88573 0 1314914 -325.88573 -325.88573 0.0016680023 0.0035004498 0.0033610921 -0.001857535 -325.88573 0 Loop time of 0.929696 on 1 procs for 639 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.88469023 -325.885734723 -325.885734723 Force two-norm initial, final = 0.57131 6.90029e-06 Force max component initial, final = 0.504725 4.37391e-06 Final line search alpha, max atom move = 1 4.37391e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7674 | 0.7674 | 0.7674 | 0.0 | 82.54 Neigh | 0.045806 | 0.045806 | 0.045806 | 0.0 | 4.93 Comm | 0.031429 | 0.031429 | 0.031429 | 0.0 | 3.38 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.0012531 | 0.0012531 | 0.0012531 | 0.0 | 0.13 Other | | 0.08358 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314914 -325.85069 -325.85069 28.512008 -115.3657 -18.73884 219.64057 -325.85069 0 1315000 -325.85109 -325.85109 11.066867 19.007141 7.7271606 6.4662983 -325.85109 0 1315100 -325.85109 -325.85109 -1.6825749 0.14592905 -2.7922838 -2.4013699 -325.85109 0 1315200 -325.85109 -325.85109 -0.13030029 -0.29298609 0.10923148 -0.20714626 -325.85109 0 1315300 -325.85109 -325.85109 -0.0056264552 -0.16359744 0.14587932 0.00083875141 -325.85109 0 1315384 -325.85109 -325.85109 -0.00046989124 -0.00039847953 -0.00052455989 -0.0004866343 -325.85109 0 Loop time of 0.678258 on 1 procs for 470 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 = -325.850691945 -325.851094926 -325.851094926 Force two-norm initial, final = 0.322779 1.40236e-06 Force max component initial, final = 0.274425 6.55442e-07 Final line search alpha, max atom move = 1 6.55442e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56539 | 0.56539 | 0.56539 | 0.0 | 83.36 Neigh | 0.027845 | 0.027845 | 0.027845 | 0.0 | 4.11 Comm | 0.022613 | 0.022613 | 0.022613 | 0.0 | 3.33 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.14 Other | | 0.06134 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1315384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315384 -325.84034 -325.84034 -14.545675 -51.287951 -23.369369 31.020296 -325.84034 0 1315400 -325.84036 -325.84036 -0.40734161 3.307716 2.5784475 -7.1081883 -325.84036 0 1315500 -325.84036 -325.84036 -0.021318636 -0.16240423 -0.34713393 0.44558225 -325.84036 0 1315600 -325.84036 -325.84036 -0.15906635 -0.15563359 -0.12475044 -0.19681503 -325.84036 0 1315700 -325.84036 -325.84036 0.010719574 0.033771509 0.051311486 -0.052924273 -325.84036 0 1315800 -325.84036 -325.84036 0.0072529678 0.0060390907 -0.0024108624 0.018130675 -325.84036 0 1315900 -325.84036 -325.84036 6.1358244e-05 7.0448579e-05 6.4361628e-05 4.9264525e-05 -325.84036 0 1316000 -325.84036 -325.84036 3.4539533e-08 2.0977584e-07 -1.2557398e-07 1.9416731e-08 -325.84036 0 1316100 -325.84036 -325.84036 1.484221e-09 4.2922947e-09 -4.5506166e-09 4.710985e-09 -325.84036 0 1316108 -325.84036 -325.84036 -7.9074092e-09 -5.6435245e-09 -1.000134e-08 -8.0773628e-09 -325.84036 0 Loop time of 1.01041 on 1 procs for 724 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.840339816 -325.840364188 -325.840364188 Force two-norm initial, final = 0.0848527 1.85789e-11 Force max component initial, final = 0.0640861 1.24969e-11 Final line search alpha, max atom move = 1 1.24969e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8713 | 0.8713 | 0.8713 | 0.0 | 86.23 Neigh | 0.011194 | 0.011194 | 0.011194 | 0.0 | 1.11 Comm | 0.032073 | 0.032073 | 0.032073 | 0.0 | 3.17 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.0013762 | 0.0013762 | 0.0013762 | 0.0 | 0.14 Other | | 0.09422 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 16 Dangerous builds = 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 : 1316108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316108 -325.85292 -325.85292 -21.905833 38.22185 -3.188949 -100.7504 -325.85292 0 1316200 -325.85299 -325.85299 -1.3472943 -0.026169601 -1.9190218 -2.0966913 -325.85299 0 1316300 -325.853 -325.853 0.39861982 0.38804209 0.47923342 0.32858396 -325.853 0 1316400 -325.853 -325.853 -0.030954359 -0.065475646 -0.035324954 0.0079375219 -325.853 0 1316500 -325.853 -325.853 -0.00019532046 0.0046149859 -0.0052535745 5.2627242e-05 -325.853 0 1316600 -325.853 -325.853 -3.4022281e-06 -1.360602e-05 4.9944068e-05 -4.6544732e-05 -325.853 0 1316641 -325.853 -325.853 1.295612e-08 6.20279e-08 9.1836141e-08 -1.1499568e-07 -325.853 0 Loop time of 0.753665 on 1 procs for 533 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.852921711 -325.852995057 -325.852995057 Force two-norm initial, final = 0.140034 4.75773e-10 Force max component initial, final = 0.12589 1.43691e-10 Final line search alpha, max atom move = 1 1.43691e-10 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63973 | 0.63973 | 0.63973 | 0.0 | 84.88 Neigh | 0.019378 | 0.019378 | 0.019378 | 0.0 | 2.57 Comm | 0.024481 | 0.024481 | 0.024481 | 0.0 | 3.25 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.13 Other | | 0.06889 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316641 -325.8883 -325.8883 -95.838386 99.940781 -54.392113 -333.06383 -325.8883 0 1316700 -325.88887 -325.88887 0.097302377 -2.5163234 -2.6380576 5.4462882 -325.88887 0 1316800 -325.88889 -325.88889 -0.7550519 -1.9874826 -1.0062547 0.72858159 -325.88889 0 1316900 -325.8889 -325.8889 0.77618629 -1.8640336 0.34328894 3.8493035 -325.8889 0 1317000 -325.8889 -325.8889 0.29947376 0.30193423 0.26081435 0.3356727 -325.8889 0 1317100 -325.8889 -325.8889 -0.26824302 -0.46973944 -0.098460571 -0.23652905 -325.8889 0 1317200 -325.8889 -325.8889 0.03072065 0.039434076 0.027962932 0.024764941 -325.8889 0 1317300 -325.8889 -325.8889 -0.0011925865 -0.0008981203 -0.0017122237 -0.00096741563 -325.8889 0 1317373 -325.8889 -325.8889 -0.00047604798 -0.0014926603 0.00079270609 -0.00072818973 -325.8889 0 Loop time of 1.05213 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.888304715 -325.888898364 -325.888898364 Force two-norm initial, final = 0.451375 2.30629e-06 Force max component initial, final = 0.416158 1.86472e-06 Final line search alpha, max atom move = 1 1.86472e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8812 | 0.8812 | 0.8812 | 0.0 | 83.75 Neigh | 0.03902 | 0.03902 | 0.03902 | 0.0 | 3.71 Comm | 0.034683 | 0.034683 | 0.034683 | 0.0 | 3.30 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.0014338 | 0.0014338 | 0.0014338 | 0.0 | 0.14 Other | | 0.09558 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 56 Dangerous builds = 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 : 1317373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317373 -325.94735 -325.94735 -103.06805 198.82261 -50.020427 -458.00632 -325.94735 0 1317400 -325.94847 -325.94847 -5.9010312 -7.8378181 -4.2303845 -5.634891 -325.94847 0 1317500 -325.94857 -325.94857 -8.5704132 -3.9510743 -17.391682 -4.3684835 -325.94857 0 1317600 -325.94857 -325.94857 -0.067766551 0.12233104 0.13506527 -0.46069596 -325.94857 0 1317700 -325.94857 -325.94857 0.68021672 -0.16181498 1.2908851 0.91158005 -325.94857 0 1317800 -325.94857 -325.94857 0.31293919 0.30070624 0.39483876 0.24327256 -325.94857 0 1317862 -325.94857 -325.94857 0.0013901504 0.0017526908 -0.0012814688 0.0036992292 -325.94857 0 Loop time of 0.718912 on 1 procs for 489 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.947345456 -325.948574734 -325.948574734 Force two-norm initial, final = 0.645533 5.49787e-06 Force max component initial, final = 0.5722 4.62173e-06 Final line search alpha, max atom move = 1 4.62173e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58498 | 0.58498 | 0.58498 | 0.0 | 81.37 Neigh | 0.044628 | 0.044628 | 0.044628 | 0.0 | 6.21 Comm | 0.024689 | 0.024689 | 0.024689 | 0.0 | 3.43 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.13 Other | | 0.06352 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 64 Dangerous builds = 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 : 1317862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317862 -326.02864 -326.02864 -107.11015 250.91779 -3.1731398 -569.07509 -326.02864 0 1317900 -326.03061 -326.03061 15.060355 18.774587 13.467848 12.93863 -326.03061 0 1318000 -326.03074 -326.03074 -17.941664 -28.846154 0.97711132 -25.955949 -326.03074 0 1318100 -326.03074 -326.03074 -0.994504 0.84220498 -2.6492235 -1.1764934 -326.03074 0 1318200 -326.03074 -326.03074 -0.49032113 -0.90446498 -0.58721384 0.020715417 -326.03074 0 1318300 -326.03074 -326.03074 -0.21952352 -0.31271479 -0.21424213 -0.13161363 -326.03074 0 1318400 -326.03074 -326.03074 -0.0033058733 0.057803747 -0.0054347208 -0.062286646 -326.03074 0 1318500 -326.03074 -326.03074 -3.0987075e-05 -0.00041856498 -4.7536178e-05 0.00037313994 -326.03074 0 1318596 -326.03074 -326.03074 -1.7125451e-08 -1.4391456e-06 -2.3360554e-06 3.7238247e-06 -326.03074 0 Loop time of 1.05646 on 1 procs for 734 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 = -326.028641772 -326.030744225 -326.030744225 Force two-norm initial, final = 0.80346 6.7388e-09 Force max component initial, final = 0.710858 4.65194e-09 Final line search alpha, max atom move = 1 4.65194e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88154 | 0.88154 | 0.88154 | 0.0 | 83.44 Neigh | 0.041551 | 0.041551 | 0.041551 | 0.0 | 3.93 Comm | 0.035056 | 0.035056 | 0.035056 | 0.0 | 3.32 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.0014055 | 0.0014055 | 0.0014055 | 0.0 | 0.13 Other | | 0.09669 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 60 Dangerous builds = 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 : 1318596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318596 -326.12995 -326.12995 -156.68593 283.97732 2.263397 -756.29852 -326.12995 0 1318600 -326.13195 -326.13195 482.0866 604.02755 660.75777 181.47449 -326.13195 0 1318700 -326.13334 -326.13334 -39.947258 -23.709996 -69.189381 -26.942395 -326.13334 0 1318800 -326.13339 -326.13339 1.0576277 -0.42140022 3.075573 0.51871029 -326.13339 0 1318900 -326.13339 -326.13339 -0.43882762 0.19795516 -3.4938119 1.9793738 -326.13339 0 1319000 -326.13339 -326.13339 1.3177817 0.20210404 1.2201275 2.5311134 -326.13339 0 1319100 -326.13339 -326.13339 0.06664595 0.02822834 0.05943887 0.11227064 -326.13339 0 1319200 -326.13339 -326.13339 0.0018580119 -0.00014328416 0.0029403636 0.0027769562 -326.13339 0 1319300 -326.13339 -326.13339 -5.1117654e-06 8.4659055e-05 0.00030693769 -0.00040693204 -326.13339 0 1319400 -326.13339 -326.13339 1.4876094e-08 5.6320007e-08 3.0724543e-08 -4.2416268e-08 -326.13339 0 1319413 -326.13339 -326.13339 -2.5157568e-08 -2.8578562e-08 -2.4318091e-08 -2.2576051e-08 -326.13339 0 Loop time of 1.17614 on 1 procs for 817 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.129950606 -326.133394303 -326.133394303 Force two-norm initial, final = 1.04087 6.30367e-11 Force max component initial, final = 0.944575 3.56794e-11 Final line search alpha, max atom move = 1 3.56794e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97586 | 0.97586 | 0.97586 | 0.0 | 82.97 Neigh | 0.053514 | 0.053514 | 0.053514 | 0.0 | 4.55 Comm | 0.03931 | 0.03931 | 0.03931 | 0.0 | 3.34 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.02 Modify | 0.0015638 | 0.0015638 | 0.0015638 | 0.0 | 0.13 Other | | 0.1056 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 77 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319413 -326.25031 -326.25031 -152.75816 360.84102 7.1437457 -826.25926 -326.25031 0 1319500 -326.25473 -326.25473 -11.544837 51.772933 -80.977602 -5.4298426 -326.25473 0 1319600 -326.25476 -326.25476 0.40841322 0.46466075 -0.40279999 1.1633789 -326.25476 0 1319700 -326.25476 -326.25476 -0.23109974 -0.7283916 0.10390584 -0.068813447 -326.25476 0 1319800 -326.25476 -326.25476 0.0032019103 0.001123006 1.7007169e-05 0.0084657177 -326.25476 0 1319900 -326.25476 -326.25476 -0.00012441546 -0.0019176927 -0.0014001361 0.0029445824 -326.25476 0 1320000 -326.25476 -326.25476 2.6942646e-05 2.3113317e-05 5.3424963e-07 5.7180372e-05 -326.25476 0 1320026 -326.25476 -326.25476 4.3639934e-05 2.8115717e-05 5.3077569e-05 4.9726514e-05 -326.25476 0 Loop time of 0.903338 on 1 procs for 613 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.250305239 -326.254761482 -326.254761482 Force two-norm initial, final = 1.16368 9.88004e-08 Force max component initial, final = 1.03172 6.62668e-08 Final line search alpha, max atom move = 1 6.62668e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73298 | 0.73298 | 0.73298 | 0.0 | 81.14 Neigh | 0.058222 | 0.058222 | 0.058222 | 0.0 | 6.45 Comm | 0.031101 | 0.031101 | 0.031101 | 0.0 | 3.44 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 0.13 Other | | 0.07965 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320026 -326.38505 -326.38505 -191.18632 345.15204 3.799859 -922.51085 -326.38505 0 1320100 -326.39049 -326.39049 -13.728073 -0.83235291 -53.268018 12.916151 -326.39049 0 1320200 -326.3907 -326.3907 -5.4327535 -8.8998019 -0.40684047 -6.9916182 -326.3907 0 1320300 -326.39071 -326.39071 -2.8875668 -2.2535869 -3.8093608 -2.5997526 -326.39071 0 1320400 -326.39071 -326.39071 -0.031991308 -0.25521626 0.071172359 0.088069981 -326.39071 0 1320423 -326.39071 -326.39071 0.065744892 0.019393883 0.085685297 0.092155497 -326.39071 0 Loop time of 0.635472 on 1 procs for 397 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 = -326.385046123 -326.390711053 -326.390711053 Force two-norm initial, final = 1.27301 0.000159202 Force max component initial, final = 1.15165 0.000115061 Final line search alpha, max atom move = 1 0.000115061 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47545 | 0.47545 | 0.47545 | 0.0 | 74.82 Neigh | 0.083153 | 0.083153 | 0.083153 | 0.0 | 13.09 Comm | 0.024073 | 0.024073 | 0.024073 | 0.0 | 3.79 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.12 Other | | 0.0519 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 120 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320423 -326.52925 -326.52925 -236.86906 296.471 15.827973 -1022.9062 -326.52925 0 1320500 -326.53593 -326.53593 -30.919493 -80.837597 -43.620573 31.699691 -326.53593 0 1320600 -326.536 -326.536 -1.380105 -3.5279453 -0.18145576 -0.43091401 -326.536 0 1320700 -326.53601 -326.53601 -0.44924177 -0.43779548 -0.42662166 -0.48330818 -326.53601 0 1320800 -326.53601 -326.53601 -0.2504283 0.53375903 0.34330999 -1.6283539 -326.53601 0 1320900 -326.53601 -326.53601 -0.017295273 0.05083006 0.016761469 -0.11947735 -326.53601 0 1320923 -326.53601 -326.53601 0.019923136 -0.0035248682 0.034213046 0.02908123 -326.53601 0 Loop time of 0.74694 on 1 procs for 500 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.529246656 -326.536005307 -326.536005307 Force two-norm initial, final = 1.37563 5.72527e-05 Force max component initial, final = 1.27664 4.26898e-05 Final line search alpha, max atom move = 1 4.26898e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59459 | 0.59459 | 0.59459 | 0.0 | 79.60 Neigh | 0.06027 | 0.06027 | 0.06027 | 0.0 | 8.07 Comm | 0.026257 | 0.026257 | 0.026257 | 0.0 | 3.52 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.13 Other | | 0.06472 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320923 -326.67596 -326.67596 -270.16308 227.80243 33.915127 -1072.2068 -326.67596 0 1321000 -326.68307 -326.68307 16.181524 9.7408871 25.433643 13.370041 -326.68307 0 1321100 -326.68325 -326.68325 4.5002819 -0.66275591 2.7484823 11.415119 -326.68325 0 1321200 -326.68326 -326.68326 -0.62990832 -0.22834224 -0.36543806 -1.2959446 -326.68326 0 1321300 -326.68326 -326.68326 0.51413968 -0.071207723 0.33660814 1.2770186 -326.68326 0 1321363 -326.68326 -326.68326 -0.018118946 -0.011281979 0.0041456683 -0.047220529 -326.68326 0 Loop time of 0.683337 on 1 procs for 440 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 = -326.675955759 -326.683257992 -326.683257992 Force two-norm initial, final = 1.4155 6.93735e-05 Force max component initial, final = 1.33776 5.89244e-05 Final line search alpha, max atom move = 1 5.89244e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52471 | 0.52471 | 0.52471 | 0.0 | 76.79 Neigh | 0.075353 | 0.075353 | 0.075353 | 0.0 | 11.03 Comm | 0.025176 | 0.025176 | 0.025176 | 0.0 | 3.68 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.12 Other | | 0.05715 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 110 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321363 -326.81814 -326.81814 -242.3566 220.08563 66.82046 -1013.9759 -326.81814 0 1321400 -326.8243 -326.8243 77.366324 30.933141 153.7828 47.383035 -326.8243 0 1321500 -326.82475 -326.82475 12.326438 21.643054 12.159804 3.1764561 -326.82475 0 1321600 -326.82481 -326.82481 -1.0119646 -1.1575767 0.49353188 -2.371849 -326.82481 0 1321700 -326.82481 -326.82481 -0.92262703 -1.0840515 -1.4977371 -0.18609258 -326.82481 0 1321800 -326.82481 -326.82481 -0.35242344 -0.17420137 -0.5734495 -0.30961944 -326.82481 0 1321900 -326.82481 -326.82481 -0.0069179147 -0.0041654143 -0.0088443174 -0.0077440124 -326.82481 0 1322000 -326.82481 -326.82481 -2.0692785e-06 -3.0022596e-05 1.7357924e-05 6.4568363e-06 -326.82481 0 1322100 -326.82481 -326.82481 1.0899398e-09 -1.0300251e-08 -1.2252432e-09 1.4795313e-08 -326.82481 0 1322184 -326.82481 -326.82481 1.410376e-08 8.8202927e-09 2.2832796e-08 1.0658191e-08 -326.82481 0 Loop time of 1.25498 on 1 procs for 821 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.818136232 -326.824808563 -326.824808563 Force two-norm initial, final = 1.3421 3.34905e-11 Force max component initial, final = 1.26468 2.84708e-11 Final line search alpha, max atom move = 1 2.84708e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97526 | 0.97526 | 0.97526 | 0.0 | 77.71 Neigh | 0.12595 | 0.12595 | 0.12595 | 0.0 | 10.04 Comm | 0.04557 | 0.04557 | 0.04557 | 0.0 | 3.63 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.0015774 | 0.0015774 | 0.0015774 | 0.0 | 0.13 Other | | 0.1064 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 184 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322184 -326.94697 -326.94697 -220.23503 102.57578 99.605662 -862.88654 -326.94697 0 1322200 -326.95096 -326.95096 -9.9779887 131.17716 -3.0190882 -158.09204 -326.95096 0 1322300 -326.95229 -326.95229 -3.9307538 6.1005535 -3.3879845 -14.504831 -326.95229 0 1322400 -326.95235 -326.95235 0.69896149 -3.843682 7.6833376 -1.7427711 -326.95235 0 1322500 -326.95235 -326.95235 -0.71229967 -0.44411 -1.1062809 -0.58650815 -326.95235 0 1322600 -326.95235 -326.95235 0.0091724638 0.19725775 0.060225208 -0.22996557 -326.95235 0 1322700 -326.95235 -326.95235 0.060838185 0.13061583 0.091659137 -0.039760413 -326.95235 0 1322800 -326.95235 -326.95235 0.097142893 0.090948762 0.13216658 0.068313341 -326.95235 0 1322900 -326.95235 -326.95235 0.021734182 -0.009544351 0.0099388205 0.064808077 -326.95235 0 1323000 -326.95235 -326.95235 -0.0025337595 -0.0032114555 -0.0028202193 -0.0015696036 -326.95235 0 1323100 -326.95235 -326.95235 -5.1440968e-06 0.000163416 -0.00018614785 7.2995652e-06 -326.95235 0 1323188 -326.95235 -326.95235 -1.6761034e-06 -4.3957108e-06 1.3643248e-06 -1.9969243e-06 -326.95235 0 Loop time of 1.49294 on 1 procs for 1004 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.946971828 -326.952349264 -326.952349264 Force two-norm initial, final = 1.13328 6.43338e-09 Force max component initial, final = 1.07592 5.47871e-09 Final line search alpha, max atom move = 1 5.47871e-09 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.209 | 1.209 | 1.209 | 0.0 | 80.98 Neigh | 0.099834 | 0.099834 | 0.099834 | 0.0 | 6.69 Comm | 0.051507 | 0.051507 | 0.051507 | 0.0 | 3.45 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.02 Modify | 0.0019264 | 0.0019264 | 0.0019264 | 0.0 | 0.13 Other | | 0.1304 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 146 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323188 -327.05144 -327.05144 -181.46191 37.672461 103.72104 -685.77922 -327.05144 0 1323200 -327.05398 -327.05398 -20.570302 4.5950873 114.57725 -180.88325 -327.05398 0 1323300 -327.05492 -327.05492 -0.97204587 -0.52381359 0.17567303 -2.5679971 -327.05492 0 1323400 -327.05494 -327.05494 -0.89642132 -0.13526657 -1.6197766 -0.93422081 -327.05494 0 1323500 -327.05494 -327.05494 0.60961611 2.6842039 -0.22776851 -0.62758702 -327.05494 0 1323600 -327.05494 -327.05494 0.25843707 0.16970125 0.32750593 0.27810404 -327.05494 0 1323700 -327.05494 -327.05494 -0.0059001126 -0.021948284 0.00062405811 0.0036238881 -327.05494 0 1323800 -327.05494 -327.05494 -0.0084627948 0.031855052 -0.081702261 0.024458824 -327.05494 0 1323845 -327.05494 -327.05494 -0.012779115 -0.026466163 0.0086322444 -0.020503427 -327.05494 0 Loop time of 0.982881 on 1 procs for 657 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.051444402 -327.05494329 -327.05494329 Force two-norm initial, final = 0.900357 4.98879e-05 Force max component initial, final = 0.85484 3.29802e-05 Final line search alpha, max atom move = 1 3.29802e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78296 | 0.78296 | 0.78296 | 0.0 | 79.66 Neigh | 0.079107 | 0.079107 | 0.079107 | 0.0 | 8.05 Comm | 0.034646 | 0.034646 | 0.034646 | 0.0 | 3.52 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0012481 | 0.0012481 | 0.0012481 | 0.0 | 0.13 Other | | 0.08474 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323845 -327.12301 -327.12301 -148.02054 -144.23414 163.54204 -463.36952 -327.12301 0 1323900 -327.12442 -327.12442 2.7382992 -30.288203 18.128414 20.374687 -327.12442 0 1324000 -327.12453 -327.12453 -1.1253234 -0.66987978 -2.6606212 -0.045469286 -327.12453 0 1324100 -327.12453 -327.12453 1.2935703 1.0463661 0.13785313 2.6964916 -327.12453 0 1324200 -327.12454 -327.12454 0.1196429 -0.0011335996 -0.031944849 0.39200714 -327.12454 0 1324300 -327.12454 -327.12454 0.068173085 0.13216493 0.018638699 0.053715628 -327.12454 0 1324339 -327.12454 -327.12454 -0.0037702669 -0.0057168957 -0.001986776 -0.0036071289 -327.12454 0 Loop time of 0.761004 on 1 procs for 494 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 = -327.123011343 -327.124535958 -327.124535958 Force two-norm initial, final = 0.660086 9.89204e-06 Force max component initial, final = 0.577455 7.12371e-06 Final line search alpha, max atom move = 1 7.12371e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59069 | 0.59069 | 0.59069 | 0.0 | 77.62 Neigh | 0.077018 | 0.077018 | 0.077018 | 0.0 | 10.12 Comm | 0.027764 | 0.027764 | 0.027764 | 0.0 | 3.65 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.12 Other | | 0.06443 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324339 -327.15367 -327.15367 -50.157753 -176.4195 211.43228 -185.48604 -327.15367 0 1324400 -327.15397 -327.15397 7.3461844 7.4337486 5.8696953 8.7351094 -327.15397 0 1324500 -327.15397 -327.15397 2.807535 2.0227646 3.571601 2.8282394 -327.15397 0 1324600 -327.15397 -327.15397 0.014336778 0.06191426 0.028157563 -0.047061487 -327.15397 0 1324700 -327.15397 -327.15397 -0.002867721 -0.05945718 -0.016138555 0.066992572 -327.15397 0 1324786 -327.15397 -327.15397 -5.5047637e-06 -2.0262347e-05 5.563472e-05 -5.1886664e-05 -327.15397 0 Loop time of 0.646019 on 1 procs for 447 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.15366557 -327.153971104 -327.153971104 Force two-norm initial, final = 0.419923 1.26303e-07 Force max component initial, final = 0.263447 6.93074e-08 Final line search alpha, max atom move = 1 6.93074e-08 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53782 | 0.53782 | 0.53782 | 0.0 | 83.25 Neigh | 0.027711 | 0.027711 | 0.027711 | 0.0 | 4.29 Comm | 0.021279 | 0.021279 | 0.021279 | 0.0 | 3.29 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.13 Other | | 0.05823 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 40 Dangerous builds = 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 : 1324786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324786 -327.14364 -327.14364 31.306006 -235.50252 244.44345 84.977092 -327.14364 0 1324800 -327.14376 -327.14376 -34.041021 -77.177448 -29.243294 4.2976778 -327.14376 0 1324900 -327.14378 -327.14378 1.6551135 1.6834676 -0.70822093 3.9900937 -327.14378 0 1325000 -327.14378 -327.14378 0.46305905 1.2713068 -0.34413664 0.46200698 -327.14378 0 1325100 -327.14378 -327.14378 0.029281071 0.067613402 0.044816226 -0.024586415 -327.14378 0 1325122 -327.14378 -327.14378 0.022209878 0.0065245201 0.0017332282 0.058371886 -327.14378 0 Loop time of 0.475755 on 1 procs for 336 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.143636848 -327.143784633 -327.143784633 Force two-norm initial, final = 0.438042 8.35502e-05 Force max component initial, final = 0.304564 7.27278e-05 Final line search alpha, max atom move = 1 7.27278e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40233 | 0.40233 | 0.40233 | 0.0 | 84.57 Neigh | 0.0139 | 0.0139 | 0.0139 | 0.0 | 2.92 Comm | 0.01547 | 0.01547 | 0.01547 | 0.0 | 3.25 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.13 Other | | 0.0433 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325122 -327.09956 -327.09956 86.542137 -320.33195 264.83494 315.12342 -327.09956 0 1325200 -327.10032 -327.10032 -2.5748108 0.21418335 -4.8750783 -3.0635375 -327.10032 0 1325300 -327.10033 -327.10033 -0.91355684 -6.1647363 2.3664774 1.0575884 -327.10033 0 1325400 -327.10033 -327.10033 0.64783963 0.77734233 0.60917753 0.55699903 -327.10033 0 1325500 -327.10033 -327.10033 0.070800115 0.048530625 0.10617671 0.057693007 -327.10033 0 1325600 -327.10033 -327.10033 0.0038842529 -0.014746124 0.036593213 -0.01019433 -327.10033 0 1325700 -327.10033 -327.10033 1.2839035e-05 1.2875195e-05 3.7937822e-06 2.1848129e-05 -327.10033 0 1325800 -327.10033 -327.10033 1.8452483e-06 9.1996389e-07 3.6847397e-07 4.2473072e-06 -327.10033 0 1325818 -327.10033 -327.10033 4.6673331e-07 4.768276e-06 -2.919409e-07 -3.0761351e-06 -327.10033 0 Loop time of 1.00357 on 1 procs for 696 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.09955502 -327.100331288 -327.100331288 Force two-norm initial, final = 0.660344 9.22997e-09 Force max component initial, final = 0.39913 5.94326e-09 Final line search alpha, max atom move = 1 5.94326e-09 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83125 | 0.83125 | 0.83125 | 0.0 | 82.83 Neigh | 0.047524 | 0.047524 | 0.047524 | 0.0 | 4.74 Comm | 0.033582 | 0.033582 | 0.033582 | 0.0 | 3.35 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0013103 | 0.0013103 | 0.0013103 | 0.0 | 0.13 Other | | 0.08969 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 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 : 1325818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325818 -327.02978 -327.02978 113.82082 -411.96611 270.53681 482.89177 -327.02978 0 1325900 -327.03141 -327.03141 -14.457907 -29.030435 -16.279167 1.9358813 -327.03141 0 1326000 -327.03145 -327.03145 -1.637487 0.55492869 -2.0113784 -3.4560113 -327.03145 0 1326100 -327.03145 -327.03145 -0.075701395 -1.3067812 -0.58534594 1.6650229 -327.03145 0 1326200 -327.03145 -327.03145 0.016444814 0.04254795 -0.0047092889 0.01149578 -327.03145 0 1326300 -327.03145 -327.03145 0.031904707 -0.1148291 0.26567042 -0.055127198 -327.03145 0 1326345 -327.03145 -327.03145 0.00035633688 -0.0031372104 -0.0017267881 0.005933009 -327.03145 0 Loop time of 0.78866 on 1 procs for 527 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 = -327.02978292 -327.03144854 -327.03144854 Force two-norm initial, final = 0.877698 1.11378e-05 Force max component initial, final = 0.601731 7.39235e-06 Final line search alpha, max atom move = 1 7.39235e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63034 | 0.63034 | 0.63034 | 0.0 | 79.93 Neigh | 0.061289 | 0.061289 | 0.061289 | 0.0 | 7.77 Comm | 0.02757 | 0.02757 | 0.02757 | 0.0 | 3.50 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.13 Other | | 0.06834 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326345 -327.10222 -327.10222 -118.39552 -2.5744456 120.10225 -472.71437 -327.10222 0 1326400 -327.10372 -327.10372 21.810127 31.225446 1.7559178 32.449017 -327.10372 0 1326500 -327.10377 -327.10377 -1.5973678 -6.1741528 2.0541158 -0.6720666 -327.10377 0 1326600 -327.10377 -327.10377 -1.3180013 0.6724456 -0.58653513 -4.0399144 -327.10377 0 1326700 -327.10377 -327.10377 1.056203 1.0311838 0.96627523 1.1711498 -327.10377 0 1326800 -327.10377 -327.10377 0.34957802 0.68626859 0.28769941 0.074766061 -327.10377 0 1326900 -327.10377 -327.10377 0.32910933 0.36441706 0.4663924 0.15651852 -327.10377 0 1327000 -327.10377 -327.10377 0.14109465 0.021836677 0.11471091 0.28673636 -327.10377 0 1327100 -327.10377 -327.10377 -0.001837839 0.011737323 -0.033231681 0.015980841 -327.10377 0 1327200 -327.10377 -327.10377 -3.882228e-05 -0.00068547609 0.00096946374 -0.00040045449 -327.10377 0 1327300 -327.10377 -327.10377 -2.8064466e-05 -3.1897783e-05 -3.9818696e-05 -1.2476917e-05 -327.10377 0 1327400 -327.10377 -327.10377 -4.7269228e-09 2.9534237e-09 -4.6746747e-08 2.9612555e-08 -327.10377 0 1327432 -327.10377 -327.10377 -5.7973308e-09 -9.5960031e-09 1.8209215e-08 -2.6005205e-08 -327.10377 0 Loop time of 1.56846 on 1 procs for 1087 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 = -327.102224918 -327.103768777 -327.103768777 Force two-norm initial, final = 0.631266 5.01902e-11 Force max component initial, final = 0.58912 3.24121e-11 Final line search alpha, max atom move = 1 3.24121e-11 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3024 | 1.3024 | 1.3024 | 0.0 | 83.04 Neigh | 0.071026 | 0.071026 | 0.071026 | 0.0 | 4.53 Comm | 0.052168 | 0.052168 | 0.052168 | 0.0 | 3.33 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.02 Modify | 0.0020614 | 0.0020614 | 0.0020614 | 0.0 | 0.13 Other | | 0.1405 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327432 -327.02708 -327.02708 125.29693 -440.46375 298.5711 517.78343 -327.02708 0 1327500 -327.02894 -327.02894 -0.9563038 4.6982545 -7.6638386 0.096672768 -327.02894 0 1327600 -327.02897 -327.02897 -2.5134732 -0.03607447 0.28911427 -7.7934595 -327.02897 0 1327700 -327.02897 -327.02897 -0.44463166 1.0841221 0.48501555 -2.9030326 -327.02897 0 1327800 -327.02897 -327.02897 -0.32606139 -0.24199674 -0.27226431 -0.46392312 -327.02897 0 1327883 -327.02897 -327.02897 -0.032197146 -0.041892817 -0.019427774 -0.035270848 -327.02897 0 Loop time of 0.705907 on 1 procs for 451 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.027080762 -327.02896888 -327.02896888 Force two-norm initial, final = 0.944133 8.40041e-05 Force max component initial, final = 0.645204 5.22257e-05 Final line search alpha, max atom move = 1 5.22257e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55999 | 0.55999 | 0.55999 | 0.0 | 79.33 Neigh | 0.061269 | 0.061269 | 0.061269 | 0.0 | 8.68 Comm | 0.025028 | 0.025028 | 0.025028 | 0.0 | 3.55 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.12 Other | | 0.05862 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 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 : 1327883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327883 -326.94432 -326.94432 140.20899 -425.40206 275.51086 570.51817 -326.94432 0 1327900 -326.94617 -326.94617 -86.485531 -154.34903 -14.121572 -90.985985 -326.94617 0 1328000 -326.9465 -326.9465 -6.1092803 -8.7026072 -2.0985103 -7.5267234 -326.9465 0 1328100 -326.94651 -326.94651 3.0472824 1.0048556 7.1259135 1.011078 -326.94651 0 1328200 -326.94651 -326.94651 0.19760109 0.6687053 -0.21987187 0.14396983 -326.94651 0 1328300 -326.94651 -326.94651 0.063616446 0.0060705367 0.16543026 0.019348542 -326.94651 0 1328400 -326.94651 -326.94651 0.0088006268 0.0026455699 0.012889965 0.010866346 -326.94651 0 1328489 -326.94651 -326.94651 0.00032949189 0.00017397473 0.00010053429 0.00071396665 -326.94651 0 Loop time of 0.92049 on 1 procs for 606 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 = -326.944315119 -326.946513113 -326.946513113 Force two-norm initial, final = 0.97305 2.82704e-06 Force max component initial, final = 0.71101 8.89688e-07 Final line search alpha, max atom move = 1 8.89688e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72782 | 0.72782 | 0.72782 | 0.0 | 79.07 Neigh | 0.079734 | 0.079734 | 0.079734 | 0.0 | 8.66 Comm | 0.032722 | 0.032722 | 0.032722 | 0.0 | 3.55 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.13 Other | | 0.07888 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328489 -326.86395 -326.86395 188.948 -339.10436 326.11856 579.8298 -326.86395 0 1328500 -326.86569 -326.86569 13.501336 10.53083 -1.9947127 31.967892 -326.86569 0 1328600 -326.86615 -326.86615 5.2815739 15.484344 -9.5197538 9.8801318 -326.86615 0 1328700 -326.86616 -326.86616 -0.37018611 -1.4974245 0.19038707 0.19647907 -326.86616 0 1328800 -326.86616 -326.86616 0.0076450439 0.026619766 0.11608676 -0.11977139 -326.86616 0 1328900 -326.86616 -326.86616 0.050469116 -0.17226323 0.11769932 0.20597125 -326.86616 0 1328975 -326.86616 -326.86616 -0.048739326 -0.059279227 -0.025313179 -0.061625572 -326.86616 0 Loop time of 0.720206 on 1 procs for 486 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.863949398 -326.866155636 -326.866155636 Force two-norm initial, final = 0.953546 0.000117035 Force max component initial, final = 0.722724 7.68092e-05 Final line search alpha, max atom move = 1 7.68092e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58443 | 0.58443 | 0.58443 | 0.0 | 81.15 Neigh | 0.046509 | 0.046509 | 0.046509 | 0.0 | 6.46 Comm | 0.02482 | 0.02482 | 0.02482 | 0.0 | 3.45 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.03 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.13 Other | | 0.06331 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328975 -326.79371 -326.79371 172.76709 -290.40676 255.79549 552.91253 -326.79371 0 1329000 -326.79536 -326.79536 -7.544861 6.1692376 -16.0621 -12.741721 -326.79536 0 1329100 -326.79552 -326.79552 -1.8448399 -1.9552689 -1.4068552 -2.1723955 -326.79552 0 1329200 -326.79552 -326.79552 0.37535335 -0.79968072 -0.34128894 2.2670297 -326.79552 0 1329300 -326.79553 -326.79553 0.00038635044 -0.00064267043 -0.0062320255 0.0080337473 -326.79553 0 1329400 -326.79553 -326.79553 0.0020211437 0.003139636 0.0024755316 0.0004482635 -326.79553 0 1329500 -326.79553 -326.79553 4.2920862e-07 7.3948883e-06 4.0513989e-06 -1.0158661e-05 -326.79553 0 1329534 -326.79553 -326.79553 2.4597088e-08 5.4373654e-08 -3.0854451e-08 5.0272061e-08 -326.79553 0 Loop time of 0.844886 on 1 procs for 559 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.793705975 -326.795525325 -326.795525325 Force two-norm initial, final = 0.86133 1.53323e-10 Force max component initial, final = 0.689312 6.78128e-11 Final line search alpha, max atom move = 1 6.78128e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66986 | 0.66986 | 0.66986 | 0.0 | 79.28 Neigh | 0.070711 | 0.070711 | 0.070711 | 0.0 | 8.37 Comm | 0.03025 | 0.03025 | 0.03025 | 0.0 | 3.58 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.13 Other | | 0.07281 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329534 -326.73774 -326.73774 132.09201 -219.82289 169.22255 446.87638 -326.73774 0 1329600 -326.7389 -326.7389 -6.9213317 -11.04325 -3.59712 -6.1236251 -326.7389 0 1329700 -326.73892 -326.73892 -4.7716262 -2.9400868 -10.954476 -0.42031622 -326.73892 0 1329800 -326.73892 -326.73892 0.12401018 0.32004071 -0.11367966 0.16566948 -326.73892 0 1329900 -326.73892 -326.73892 0.0075774111 0.011937347 0.0033551472 0.0074397388 -326.73892 0 1330000 -326.73892 -326.73892 2.5627773e-06 3.4826854e-05 -5.1141416e-06 -2.2024381e-05 -326.73892 0 1330100 -326.73892 -326.73892 -1.241773e-08 4.8651796e-09 -3.812097e-08 -3.9973994e-09 -326.73892 0 1330162 -326.73892 -326.73892 -2.0224321e-09 -7.2562379e-09 2.8133208e-10 9.0760953e-10 -326.73892 0 Loop time of 0.903159 on 1 procs for 628 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 = -326.73774217 -326.738917864 -326.738917864 Force two-norm initial, final = 0.672087 1.13224e-11 Force max component initial, final = 0.557221 9.05052e-12 Final line search alpha, max atom move = 1 9.05052e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75194 | 0.75194 | 0.75194 | 0.0 | 83.26 Neigh | 0.038583 | 0.038583 | 0.038583 | 0.0 | 4.27 Comm | 0.029925 | 0.029925 | 0.029925 | 0.0 | 3.31 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.0012021 | 0.0012021 | 0.0012021 | 0.0 | 0.13 Other | | 0.08135 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 1330162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330162 -326.69896 -326.69896 68.704215 -218.95474 112.9934 312.07398 -326.69896 0 1330200 -326.69948 -326.69948 4.5932846 4.5285882 6.4456043 2.8056611 -326.69948 0 1330300 -326.69951 -326.69951 -0.84396409 -0.037660505 -1.0476239 -1.4466079 -326.69951 0 1330400 -326.69951 -326.69951 -0.11273642 -0.43612485 1.263285 -1.1653695 -326.69951 0 1330500 -326.69951 -326.69951 0.42116714 0.093540879 0.2809236 0.88903696 -326.69951 0 1330600 -326.69951 -326.69951 -0.0008479635 -0.0035686884 -0.0048829526 0.0059077505 -326.69951 0 1330642 -326.69951 -326.69951 -0.0050316723 -0.007107184 -0.0027276395 -0.0052601934 -326.69951 0 Loop time of 0.695963 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.698964914 -326.699509497 -326.699509497 Force two-norm initial, final = 0.505364 1.39046e-05 Force max component initial, final = 0.38919 8.86527e-06 Final line search alpha, max atom move = 1 8.86527e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57513 | 0.57513 | 0.57513 | 0.0 | 82.64 Neigh | 0.033668 | 0.033668 | 0.033668 | 0.0 | 4.84 Comm | 0.023568 | 0.023568 | 0.023568 | 0.0 | 3.39 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.13 Other | | 0.06251 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 48 Dangerous builds = 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 : 1330642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330642 -326.67956 -326.67956 34.894024 -80.936511 47.504043 138.11454 -326.67956 0 1330700 -326.67975 -326.67975 18.245442 7.2900992 27.598001 19.848225 -326.67975 0 1330800 -326.67976 -326.67976 0.25077594 0.64694126 1.0430184 -0.93763181 -326.67976 0 1330900 -326.67976 -326.67976 0.87744384 1.0832598 0.016110661 1.5329611 -326.67976 0 1331000 -326.67976 -326.67976 0.00052522002 -0.011005078 -0.0054420826 0.018022821 -326.67976 0 1331100 -326.67976 -326.67976 9.2114489e-07 -1.3938487e-05 1.4195464e-05 2.5064583e-06 -326.67976 0 1331200 -326.67976 -326.67976 -1.3123266e-07 -2.7468083e-07 3.7047312e-08 -1.5606446e-07 -326.67976 0 1331263 -326.67976 -326.67976 -4.2045681e-09 -6.8324535e-09 -3.6216228e-09 -2.1596278e-09 -326.67976 0 Loop time of 0.881608 on 1 procs for 621 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 = -326.679562054 -326.67976167 -326.67976167 Force two-norm initial, final = 0.214164 1.08074e-11 Force max component initial, final = 0.172257 8.52256e-12 Final line search alpha, max atom move = 1 8.52256e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74301 | 0.74301 | 0.74301 | 0.0 | 84.28 Neigh | 0.028121 | 0.028121 | 0.028121 | 0.0 | 3.19 Comm | 0.028757 | 0.028757 | 0.028757 | 0.0 | 3.26 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.14 Other | | 0.08036 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331263 -326.67982 -326.67982 1.2521828 9.5304496 -1.1477432 -4.6261581 -326.67982 0 1331300 -326.67983 -326.67983 1.0671117 -1.0817651 3.9506173 0.33248293 -326.67983 0 1331400 -326.67983 -326.67983 0.11980597 0.13638568 0.12388153 0.099150693 -326.67983 0 1331500 -326.67983 -326.67983 0.0012316998 0.0037020558 -0.00067481456 0.00066785813 -326.67983 0 1331600 -326.67983 -326.67983 2.9339052e-05 0.00011798439 -0.00016834123 0.000138374 -326.67983 0 1331700 -326.67983 -326.67983 1.0304592e-07 1.1413744e-07 1.0211631e-07 9.2884027e-08 -326.67983 0 1331800 -326.67983 -326.67983 1.2463863e-08 2.0270788e-08 6.4194016e-09 1.07014e-08 -326.67983 0 1331857 -326.67983 -326.67983 -1.787791e-09 1.5532441e-09 -2.4673573e-09 -4.4492597e-09 -326.67983 0 Loop time of 0.821587 on 1 procs for 594 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.679815787 -326.679826119 -326.679826119 Force two-norm initial, final = 0.0196296 6.82644e-12 Force max component initial, final = 0.0118873 5.54958e-12 Final line search alpha, max atom move = 1 5.54958e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70798 | 0.70798 | 0.70798 | 0.0 | 86.17 Neigh | 0.0097601 | 0.0097601 | 0.0097601 | 0.0 | 1.19 Comm | 0.026024 | 0.026024 | 0.026024 | 0.0 | 3.17 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.13 Other | | 0.07655 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 1331857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331857 -326.69961 -326.69961 1.7803982 136.41351 -35.075619 -95.996696 -326.69961 0 1331900 -326.69972 -326.69972 0.88327401 0.47077534 -0.7899472 2.9689939 -326.69972 0 1332000 -326.69972 -326.69972 -0.39418433 -0.032986762 -1.1883192 0.038752943 -326.69972 0 1332100 -326.69972 -326.69972 -0.039559384 -0.39216755 -0.13796548 0.41145488 -326.69972 0 1332200 -326.69972 -326.69972 0.12526396 0.24882808 0.096418793 0.030544989 -326.69972 0 1332264 -326.69972 -326.69972 -0.00065067284 -0.0015696319 -0.00048122812 9.884155e-05 -326.69972 0 Loop time of 0.576565 on 1 procs for 407 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.699612817 -326.699718043 -326.699718043 Force two-norm initial, final = 0.218284 3.54697e-06 Force max component initial, final = 0.170149 1.95765e-06 Final line search alpha, max atom move = 1 1.95765e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48864 | 0.48864 | 0.48864 | 0.0 | 84.75 Neigh | 0.015366 | 0.015366 | 0.015366 | 0.0 | 2.67 Comm | 0.018703 | 0.018703 | 0.018703 | 0.0 | 3.24 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.14 Other | | 0.0529 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 22 Dangerous builds = 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 : 1332264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332264 -326.7397 -326.7397 -33.389081 252.35356 -84.935922 -267.58488 -326.7397 0 1332300 -326.74022 -326.74022 8.3783601 -3.9767158 8.7820193 20.329777 -326.74022 0 1332400 -326.74025 -326.74025 -0.26626454 -0.37287199 0.56678441 -0.99270603 -326.74025 0 1332500 -326.74025 -326.74025 -0.037613962 -0.67394401 -0.3237637 0.88486582 -326.74025 0 1332600 -326.74025 -326.74025 -0.10453844 0.19932455 -0.18249094 -0.33044891 -326.74025 0 1332700 -326.74025 -326.74025 -0.0056171047 -0.033671563 0.017844178 -0.0010239291 -326.74025 0 1332800 -326.74025 -326.74025 -0.00014761616 -0.00022138945 -0.00010012523 -0.0001213338 -326.74025 0 1332900 -326.74025 -326.74025 -3.4797465e-06 -2.1888935e-06 -5.8421064e-06 -2.4082394e-06 -326.74025 0 1332905 -326.74025 -326.74025 2.1026474e-07 -5.6183215e-07 9.8522838e-07 2.07398e-07 -326.74025 0 Loop time of 0.923852 on 1 procs for 641 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.739701228 -326.740251929 -326.740251929 Force two-norm initial, final = 0.480878 1.86114e-09 Force max component initial, final = 0.333758 1.22889e-09 Final line search alpha, max atom move = 1 1.22889e-09 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77145 | 0.77145 | 0.77145 | 0.0 | 83.50 Neigh | 0.036335 | 0.036335 | 0.036335 | 0.0 | 3.93 Comm | 0.03086 | 0.03086 | 0.03086 | 0.0 | 3.34 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.0012729 | 0.0012729 | 0.0012729 | 0.0 | 0.14 Other | | 0.08372 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332905 -326.79728 -326.79728 -130.24056 231.62748 -176.54768 -445.80149 -326.79728 0 1333000 -326.79846 -326.79846 3.087979 1.1192417 4.4218348 3.7228605 -326.79846 0 1333100 -326.79848 -326.79848 0.4438138 0.55221239 0.45038088 0.32884812 -326.79848 0 1333200 -326.79848 -326.79848 -0.0091237356 -0.032422721 0.014065408 -0.0090138943 -326.79848 0 1333300 -326.79848 -326.79848 0.00019064558 0.0053230972 0.0073635789 -0.012114739 -326.79848 0 1333400 -326.79848 -326.79848 -1.6226475e-05 -3.0496138e-05 -2.4413838e-06 -1.5741903e-05 -326.79848 0 1333485 -326.79848 -326.79848 -1.2332675e-07 7.2709954e-08 -3.130603e-07 -1.296299e-07 -326.79848 0 Loop time of 0.865773 on 1 procs for 580 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.797275896 -326.798476278 -326.798476278 Force two-norm initial, final = 0.679749 4.42318e-10 Force max component initial, final = 0.556021 3.90442e-10 Final line search alpha, max atom move = 1 3.90442e-10 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69422 | 0.69422 | 0.69422 | 0.0 | 80.18 Neigh | 0.064766 | 0.064766 | 0.064766 | 0.0 | 7.48 Comm | 0.030149 | 0.030149 | 0.030149 | 0.0 | 3.48 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.13 Other | | 0.07536 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 93 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 : 1333485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333485 -326.86744 -326.86744 -132.38423 316.03351 -225.61403 -487.57216 -326.86744 0 1333500 -326.86883 -326.86883 -16.784369 -11.592863 -25.934884 -12.825359 -326.86883 0 1333600 -326.86907 -326.86907 4.9013665 7.6882426 15.684017 -8.6681602 -326.86907 0 1333700 -326.86908 -326.86908 -0.63820955 -0.39578231 -0.48190873 -1.0369376 -326.86908 0 1333800 -326.86908 -326.86908 0.043778384 0.21405961 0.15110937 -0.23383382 -326.86908 0 1333900 -326.86908 -326.86908 0.050113433 -0.02631827 0.1884505 -0.011791935 -326.86908 0 1334000 -326.86908 -326.86908 0.0042173216 0.012246039 -0.0070089176 0.0074148439 -326.86908 0 1334071 -326.86908 -326.86908 0.00021668879 0.0010721706 -0.00061264574 0.00019054151 -326.86908 0 Loop time of 0.842949 on 1 procs for 586 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.867438329 -326.869078611 -326.869078611 Force two-norm initial, final = 0.796479 2.08686e-06 Force max component initial, final = 0.608029 1.33657e-06 Final line search alpha, max atom move = 1 1.33657e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7028 | 0.7028 | 0.7028 | 0.0 | 83.37 Neigh | 0.035047 | 0.035047 | 0.035047 | 0.0 | 4.16 Comm | 0.028019 | 0.028019 | 0.028019 | 0.0 | 3.32 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.14 Other | | 0.07575 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 1334071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334071 -326.94527 -326.94527 -177.37293 328.14363 -312.93857 -547.32386 -326.94527 0 1334100 -326.94712 -326.94712 4.2377653 24.893691 41.02633 -53.206725 -326.94712 0 1334200 -326.94737 -326.94737 -7.7423807 -22.21597 -7.9884488 6.9772766 -326.94737 0 1334300 -326.94739 -326.94739 -0.25238761 -0.077141828 -1.2428975 0.56287648 -326.94739 0 1334400 -326.94739 -326.94739 -0.075407502 0.27460921 -0.0011034237 -0.49972829 -326.94739 0 1334500 -326.94739 -326.94739 -0.12693282 0.022083847 -0.0052915399 -0.39759077 -326.94739 0 1334600 -326.94739 -326.94739 -0.00046971244 -0.0001743321 0.00038900845 -0.0016238137 -326.94739 0 1334611 -326.94739 -326.94739 0.00081459298 0.001670706 -0.0021461068 0.0029191797 -326.94739 0 Loop time of 0.823911 on 1 procs for 540 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 = -326.94527419 -326.947388366 -326.947388366 Force two-norm initial, final = 0.907754 5.71018e-06 Force max component initial, final = 0.682439 3.64e-06 Final line search alpha, max atom move = 1 3.64e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64943 | 0.64943 | 0.64943 | 0.0 | 78.82 Neigh | 0.07379 | 0.07379 | 0.07379 | 0.0 | 8.96 Comm | 0.029309 | 0.029309 | 0.029309 | 0.0 | 3.56 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.13 Other | | 0.07017 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334611 -327.02419 -327.02419 -126.32301 409.23736 -259.29069 -528.9157 -327.02419 0 1334700 -327.0262 -327.0262 -42.545975 -47.137872 -82.921439 2.421385 -327.0262 0 1334800 -327.02623 -327.02623 -0.16765211 0.38895909 1.7811165 -2.6730319 -327.02623 0 1334900 -327.02623 -327.02623 -0.32220484 -0.18681707 -0.46238436 -0.31741311 -327.02623 0 1335000 -327.02623 -327.02623 -0.016624034 -0.091709215 0.034205584 0.0076315302 -327.02623 0 1335100 -327.02623 -327.02623 -0.00098288279 -0.0004406928 -0.0021879851 -0.00031997051 -327.02623 0 1335200 -327.02623 -327.02623 -0.0020477169 -0.0029566195 -0.001001538 -0.0021849934 -327.02623 0 1335300 -327.02623 -327.02623 -2.7255684e-06 -5.1845124e-06 5.9657579e-07 -3.5887687e-06 -327.02623 0 1335400 -327.02623 -327.02623 -4.9341899e-09 1.3373059e-08 -7.6347115e-09 -2.0540917e-08 -327.02623 0 1335478 -327.02623 -327.02623 -1.0390777e-09 -2.6828827e-09 -3.0928778e-09 2.6585272e-09 -327.02623 0 Loop time of 1.25809 on 1 procs for 867 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.024192862 -327.026234758 -327.026234758 Force two-norm initial, final = 0.914506 7.09821e-12 Force max component initial, final = 0.659357 3.85581e-12 Final line search alpha, max atom move = 1 3.85581e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0397 | 1.0397 | 1.0397 | 0.0 | 82.64 Neigh | 0.062393 | 0.062393 | 0.062393 | 0.0 | 4.96 Comm | 0.042142 | 0.042142 | 0.042142 | 0.0 | 3.35 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.0016553 | 0.0016553 | 0.0016553 | 0.0 | 0.13 Other | | 0.1119 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335478 -327.09469 -327.09469 -144.92522 366.73428 -280.95036 -520.55959 -327.09469 0 1335500 -327.09629 -327.09629 19.688244 15.293793 25.184549 18.586389 -327.09629 0 1335600 -327.09654 -327.09654 -0.091156866 0.31083879 0.0010634223 -0.58537281 -327.09654 0 1335700 -327.09654 -327.09654 0.84215518 1.2534623 1.0483844 0.22461881 -327.09654 0 1335800 -327.09654 -327.09654 0.038313481 0.35985801 -0.014701788 -0.23021577 -327.09654 0 1335900 -327.09654 -327.09654 -0.0024941541 0.016338402 -0.014574284 -0.0092465801 -327.09654 0 1336000 -327.09654 -327.09654 2.3174297e-06 -8.635613e-06 1.1762727e-06 1.441163e-05 -327.09654 0 1336027 -327.09654 -327.09654 -3.7213189e-06 -1.8379727e-05 8.9557874e-06 -1.7400175e-06 -327.09654 0 Loop time of 0.800264 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.094687914 -327.096541309 -327.096541309 Force two-norm initial, final = 0.885468 6.1527e-08 Force max component initial, final = 0.648848 2.28991e-08 Final line search alpha, max atom move = 1 2.28991e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66038 | 0.66038 | 0.66038 | 0.0 | 82.52 Neigh | 0.040471 | 0.040471 | 0.040471 | 0.0 | 5.06 Comm | 0.026879 | 0.026879 | 0.026879 | 0.0 | 3.36 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.13 Other | | 0.07128 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 1336027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336027 -327.14846 -327.14846 -83.402901 399.76404 -291.38331 -358.58943 -327.14846 0 1336100 -327.14953 -327.14953 -1.3590781 -1.4170916 0.52706775 -3.1872106 -327.14953 0 1336200 -327.14955 -327.14955 -0.3968631 -2.9446416 1.7914538 -0.037401448 -327.14955 0 1336300 -327.14955 -327.14955 1.2951552 0.55155256 2.8862551 0.44765796 -327.14955 0 1336400 -327.14955 -327.14955 -0.065554702 0.04337547 -0.09011177 -0.14992781 -327.14955 0 1336500 -327.14955 -327.14955 0.17757331 0.27911085 -0.14999909 0.40360819 -327.14955 0 1336600 -327.14955 -327.14955 0.00038835586 -0.0015253535 0.0011320483 0.0015583728 -327.14955 0 1336700 -327.14955 -327.14955 0.00031639043 0.0021925434 4.6193767e-05 -0.0012895658 -327.14955 0 1336800 -327.14955 -327.14955 2.5530057e-06 1.2300596e-06 3.7547738e-06 2.6741836e-06 -327.14955 0 1336869 -327.14955 -327.14955 3.4356244e-08 4.1873577e-09 5.4662396e-08 4.421898e-08 -327.14955 0 Loop time of 1.19824 on 1 procs for 842 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 = -327.148459464 -327.149552631 -327.149552631 Force two-norm initial, final = 0.77302 8.81027e-11 Force max component initial, final = 0.498205 6.81321e-11 Final line search alpha, max atom move = 1 6.81321e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0112 | 1.0112 | 1.0112 | 0.0 | 84.39 Neigh | 0.037647 | 0.037647 | 0.037647 | 0.0 | 3.14 Comm | 0.039113 | 0.039113 | 0.039113 | 0.0 | 3.26 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0016108 | 0.0016108 | 0.0016108 | 0.0 | 0.13 Other | | 0.1085 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 1336869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336869 -327.17536 -327.17536 -24.045844 354.70796 -287.97828 -138.86722 -327.17536 0 1336900 -327.17564 -327.17564 -1.3106097 -7.0596609 0.32988768 2.797944 -327.17564 0 1337000 -327.17565 -327.17565 -0.30557103 -0.17744646 0.16816003 -0.90742664 -327.17565 0 1337100 -327.17565 -327.17565 0.026727094 0.17607098 -0.21376575 0.11787605 -327.17565 0 1337200 -327.17565 -327.17565 -0.19112169 -0.34126232 -0.74926081 0.51715807 -327.17565 0 1337231 -327.17565 -327.17565 -0.065767658 -0.092608598 -0.050103148 -0.054591228 -327.17565 0 Loop time of 0.521307 on 1 procs for 362 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 = -327.17536374 -327.175654372 -327.175654372 Force two-norm initial, final = 0.598581 0.000157631 Force max component initial, final = 0.442014 0.000115369 Final line search alpha, max atom move = 1 0.000115369 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43711 | 0.43711 | 0.43711 | 0.0 | 83.85 Neigh | 0.019451 | 0.019451 | 0.019451 | 0.0 | 3.73 Comm | 0.01722 | 0.01722 | 0.01722 | 0.0 | 3.30 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.14 Other | | 0.04669 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 1337231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337231 -327.16679 -327.16679 -2.204268 213.61009 -270.38837 50.165478 -327.16679 0 1337300 -327.16691 -327.16691 -1.1656742 -0.82671405 -1.3741714 -1.2961373 -327.16691 0 1337400 -327.16691 -327.16691 -0.089323572 -0.7700218 -0.23813479 0.74018587 -327.16691 0 1337500 -327.16691 -327.16691 -0.022372964 -0.023964459 0.24654795 -0.28970238 -327.16691 0 1337600 -327.16691 -327.16691 -0.020959404 -0.030028544 -0.0041763086 -0.02867336 -327.16691 0 1337700 -327.16691 -327.16691 9.0108341e-05 -0.000523908 -0.00070059342 0.0014948264 -327.16691 0 1337729 -327.16691 -327.16691 -0.003998402 -0.0052654309 -0.0020576668 -0.0046721082 -327.16691 0 Loop time of 0.70311 on 1 procs for 498 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 = -327.166791793 -327.166909318 -327.166909318 Force two-norm initial, final = 0.435352 9.22548e-06 Force max component initial, final = 0.336932 6.56017e-06 Final line search alpha, max atom move = 1 6.56017e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60441 | 0.60441 | 0.60441 | 0.0 | 85.96 Neigh | 0.011054 | 0.011054 | 0.011054 | 0.0 | 1.57 Comm | 0.022326 | 0.022326 | 0.022326 | 0.0 | 3.18 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.14 Other | | 0.0642 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 16 Dangerous builds = 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 : 1337729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337729 -327.11687 -327.11687 82.06559 156.01901 -239.78384 329.9616 -327.11687 0 1337800 -327.11768 -327.11768 -15.11213 -7.1551946 -5.7686865 -32.412509 -327.11768 0 1337900 -327.11769 -327.11769 -0.44081256 0.50818189 1.8024095 -3.6330291 -327.11769 0 1338000 -327.11769 -327.11769 1.0863407 2.0727593 -0.038086868 1.2243498 -327.11769 0 1338100 -327.11769 -327.11769 -0.03457493 0.26067907 0.47244481 -0.83684868 -327.11769 0 1338200 -327.11769 -327.11769 0.0018260205 -0.0040503556 0.0073204961 0.0022079209 -327.11769 0 1338300 -327.11769 -327.11769 -3.365921e-05 -8.4676058e-05 -9.7886566e-06 -6.5129158e-06 -327.11769 0 1338400 -327.11769 -327.11769 -1.0919071e-06 5.2674624e-07 -2.2028067e-06 -1.599661e-06 -327.11769 0 1338500 -327.11769 -327.11769 5.7819169e-08 3.3188397e-08 1.1884539e-07 2.1423718e-08 -327.11769 0 1338523 -327.11769 -327.11769 -2.1454184e-08 -1.3468246e-08 -5.3653218e-08 2.7589106e-09 -327.11769 0 Loop time of 1.1412 on 1 procs for 794 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 = -327.116870668 -327.11768887 -327.11768887 Force two-norm initial, final = 0.558318 9.73832e-11 Force max component initial, final = 0.411165 6.68737e-11 Final line search alpha, max atom move = 1 6.68737e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96248 | 0.96248 | 0.96248 | 0.0 | 84.34 Neigh | 0.035985 | 0.035985 | 0.035985 | 0.0 | 3.15 Comm | 0.037158 | 0.037158 | 0.037158 | 0.0 | 3.26 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.02 Modify | 0.0015543 | 0.0015543 | 0.0015543 | 0.0 | 0.14 Other | | 0.1038 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 1338523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338523 -327.02762 -327.02762 198.08615 110.89499 -138.93274 622.29621 -327.02762 0 1338600 -327.03018 -327.03018 -24.096431 -32.079237 -56.560235 16.350181 -327.03018 0 1338700 -327.03025 -327.03025 0.045245823 3.2996659 -11.324959 8.1610307 -327.03025 0 1338800 -327.03026 -327.03026 -0.0041488996 -0.2451768 -0.57126023 0.80399034 -327.03026 0 1338900 -327.03026 -327.03026 0.018716522 0.025787787 0.032925262 -0.0025634824 -327.03026 0 1339000 -327.03026 -327.03026 -0.00020421101 -0.0021511396 -0.00096542377 0.0025039303 -327.03026 0 1339100 -327.03026 -327.03026 -1.0587766e-06 -6.0610441e-06 -3.4652816e-06 6.349996e-06 -327.03026 0 1339200 -327.03026 -327.03026 -1.5271966e-07 -6.464461e-08 -2.6505366e-07 -1.284607e-07 -327.03026 0 1339300 -327.03026 -327.03026 8.0041643e-09 -7.2869531e-09 4.5921242e-08 -1.4621796e-08 -327.03026 0 1339330 -327.03026 -327.03026 1.8290846e-08 2.0688792e-08 2.524021e-08 8.9435362e-09 -327.03026 0 Loop time of 1.18539 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.027622344 -327.030256728 -327.030256728 Force two-norm initial, final = 0.838335 4.33674e-11 Force max component initial, final = 0.775509 3.14642e-11 Final line search alpha, max atom move = 1 3.14642e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96975 | 0.96975 | 0.96975 | 0.0 | 81.81 Neigh | 0.069847 | 0.069847 | 0.069847 | 0.0 | 5.89 Comm | 0.040099 | 0.040099 | 0.040099 | 0.0 | 3.38 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0015111 | 0.0015111 | 0.0015111 | 0.0 | 0.13 Other | | 0.104 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 101 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339330 -326.90681 -326.90681 168.11715 -116.79827 -174.34391 795.49363 -326.90681 0 1339400 -326.91122 -326.91122 -16.788135 -21.524547 -1.9572951 -26.882561 -326.91122 0 1339500 -326.91137 -326.91137 -0.04586686 -0.19294802 -0.20734345 0.26269089 -326.91137 0 1339600 -326.91137 -326.91137 -0.54786338 -0.11274697 -0.77297929 -0.75786389 -326.91137 0 1339700 -326.91137 -326.91137 1.7126438 0.090728712 2.7047355 2.3424672 -326.91137 0 1339800 -326.91137 -326.91137 0.0077001598 0.036137796 -0.0019658645 -0.011071452 -326.91137 0 1339900 -326.91137 -326.91137 0.00048571243 -0.0050197967 0.002561452 0.0039154819 -326.91137 0 1340000 -326.91137 -326.91137 5.0610636e-05 0.00014951538 5.2152723e-05 -4.9836196e-05 -326.91137 0 1340088 -326.91137 -326.91137 3.7777222e-07 9.4266916e-06 -8.0862038e-06 -2.0717116e-07 -326.91137 0 Loop time of 1.12228 on 1 procs for 758 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.90680768 -326.911368329 -326.911368329 Force two-norm initial, final = 1.06879 1.70686e-08 Force max component initial, final = 0.991567 1.1754e-08 Final line search alpha, max atom move = 1 1.1754e-08 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91138 | 0.91138 | 0.91138 | 0.0 | 81.21 Neigh | 0.073238 | 0.073238 | 0.073238 | 0.0 | 6.53 Comm | 0.038202 | 0.038202 | 0.038202 | 0.0 | 3.40 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0014503 | 0.0014503 | 0.0014503 | 0.0 | 0.13 Other | | 0.09779 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340088 -326.76489 -326.76489 257.29504 -149.33884 -106.38626 1027.6102 -326.76489 0 1340100 -326.77013 -326.77013 190.34634 163.68599 234.8591 172.49392 -326.77013 0 1340200 -326.77149 -326.77149 -1.6042135 -4.8964624 -17.675522 17.759344 -326.77149 0 1340300 -326.7715 -326.7715 0.61906235 -0.27399521 2.3343039 -0.2031217 -326.7715 0 1340400 -326.7715 -326.7715 -0.44832009 -3.5401783 -0.46826062 2.6634787 -326.7715 0 1340500 -326.7715 -326.7715 -0.0035896575 0.0059918181 -0.039285909 0.022525118 -326.7715 0 1340600 -326.7715 -326.7715 0.0027135723 0.0040957087 0.0010216966 0.0030233116 -326.7715 0 1340700 -326.7715 -326.7715 6.9383481e-06 1.8918036e-06 1.1497571e-05 7.4256696e-06 -326.7715 0 1340800 -326.7715 -326.7715 -2.8698561e-08 5.924957e-08 -4.4297034e-08 -1.0104822e-07 -326.7715 0 1340809 -326.7715 -326.7715 -1.0808051e-08 9.6996651e-10 -9.4460921e-10 -3.2449512e-08 -326.7715 0 Loop time of 1.08231 on 1 procs for 721 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.764885773 -326.771504659 -326.771504659 Force two-norm initial, final = 1.35286 5.38619e-11 Force max component initial, final = 1.28117 4.04497e-11 Final line search alpha, max atom move = 1 4.04497e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8666 | 0.8666 | 0.8666 | 0.0 | 80.07 Neigh | 0.083347 | 0.083347 | 0.083347 | 0.0 | 7.70 Comm | 0.03768 | 0.03768 | 0.03768 | 0.0 | 3.48 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.001379 | 0.001379 | 0.001379 | 0.0 | 0.13 Other | | 0.09312 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340809 -326.61412 -326.61412 242.2407 -317.02306 -75.431942 1119.1771 -326.61412 0 1340900 -326.62177 -326.62177 -11.575563 -16.626175 -54.506712 36.406199 -326.62177 0 1341000 -326.62178 -326.62178 -0.26143577 2.489457 0.15221225 -3.4259766 -326.62178 0 1341100 -326.62178 -326.62178 -0.46952492 -1.2275107 -0.025977099 -0.15508701 -326.62178 0 1341200 -326.62178 -326.62178 -3.9289798e-05 -0.00077636241 -0.023002657 0.02366115 -326.62178 0 1341222 -326.62178 -326.62178 0.00027540484 0.0037947061 0.0004046225 -0.0033731141 -326.62178 0 Loop time of 0.628742 on 1 procs for 413 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.614121004 -326.621783821 -326.621783821 Force two-norm initial, final = 1.5076 1.8429e-05 Force max component initial, final = 1.39573 4.73489e-06 Final line search alpha, max atom move = 1 4.73489e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49914 | 0.49914 | 0.49914 | 0.0 | 79.39 Neigh | 0.053432 | 0.053432 | 0.053432 | 0.0 | 8.50 Comm | 0.022022 | 0.022022 | 0.022022 | 0.0 | 3.50 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.12 Other | | 0.05326 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 77 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341222 -326.46145 -326.46145 266.95762 -304.45583 -59.078591 1164.4073 -326.46145 0 1341300 -326.46941 -326.46941 -3.8044219 -0.44830337 -2.9685384 -7.9964238 -326.46941 0 1341400 -326.46949 -326.46949 -13.771789 -19.600044 -19.626513 -2.0888108 -326.46949 0 1341500 -326.46949 -326.46949 -1.6647145 -2.5216141 -0.38729152 -2.085238 -326.46949 0 1341600 -326.46949 -326.46949 0.25631514 -0.18902494 0.12045143 0.83751892 -326.46949 0 1341700 -326.46949 -326.46949 -0.013838085 -0.0022508868 0.065106974 -0.10437034 -326.46949 0 1341800 -326.46949 -326.46949 -0.00061278482 -0.0012051322 -0.00031531132 -0.00031791092 -326.46949 0 1341900 -326.46949 -326.46949 3.2245666e-06 1.2147333e-05 -1.8303025e-05 1.5829392e-05 -326.46949 0 1341930 -326.46949 -326.46949 2.5369192e-05 7.1363807e-05 9.695677e-05 -9.2213003e-05 -326.46949 0 Loop time of 1.07837 on 1 procs for 708 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.461450116 -326.469494156 -326.469494156 Force two-norm initial, final = 1.55846 1.89687e-07 Force max component initial, final = 1.45254 1.2098e-07 Final line search alpha, max atom move = 1 1.2098e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84948 | 0.84948 | 0.84948 | 0.0 | 78.77 Neigh | 0.097561 | 0.097561 | 0.097561 | 0.0 | 9.05 Comm | 0.038203 | 0.038203 | 0.038203 | 0.0 | 3.54 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0013371 | 0.0013371 | 0.0013371 | 0.0 | 0.12 Other | | 0.0916 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 140 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341930 -326.31433 -326.31433 261.81344 -320.6982 -35.548135 1141.6866 -326.31433 0 1342000 -326.32182 -326.32182 -8.3933191 -6.3145583 -7.9777368 -10.887662 -326.32182 0 1342100 -326.32187 -326.32187 1.5503317 5.635892 -3.3391963 2.3542993 -326.32187 0 1342200 -326.32187 -326.32187 -1.1860194 1.1268263 -3.9295677 -0.75531677 -326.32187 0 1342300 -326.32187 -326.32187 0.86777393 0.43830393 0.74736409 1.4176538 -326.32187 0 1342400 -326.32187 -326.32187 -0.058327747 -0.062803167 -0.041668483 -0.070511591 -326.32187 0 1342500 -326.32187 -326.32187 -0.017029284 -0.013006492 -0.029768437 -0.0083129231 -326.32187 0 1342600 -326.32187 -326.32187 -0.00050537289 -0.00071654043 -0.00041694742 -0.0003826308 -326.32187 0 1342647 -326.32187 -326.32187 3.3379922e-05 -0.00020530392 0.00025928012 4.6163567e-05 -326.32187 0 Loop time of 1.02495 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.314330821 -326.321869921 -326.321869921 Force two-norm initial, final = 1.53317 6.45785e-07 Force max component initial, final = 1.42465 3.23622e-07 Final line search alpha, max atom move = 1 3.23622e-07 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86126 | 0.86126 | 0.86126 | 0.0 | 84.03 Neigh | 0.036334 | 0.036334 | 0.036334 | 0.0 | 3.54 Comm | 0.033419 | 0.033419 | 0.033419 | 0.0 | 3.26 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0013735 | 0.0013735 | 0.0013735 | 0.0 | 0.13 Other | | 0.09237 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342647 -326.17876 -326.17876 244.61497 -313.65671 -18.562922 1066.0646 -326.17876 0 1342700 -326.18502 -326.18502 16.522524 37.905115 -45.670072 57.332528 -326.18502 0 1342800 -326.18521 -326.18521 -4.6647689 -5.4590923 -7.5094151 -1.0257994 -326.18521 0 1342900 -326.18521 -326.18521 1.8855844 0.86106916 2.6561007 2.1395834 -326.18521 0 1343000 -326.18521 -326.18521 -0.041561073 0.38882695 0.66766883 -1.181179 -326.18521 0 1343100 -326.18521 -326.18521 -0.067673482 -0.056038324 -0.13465269 -0.012329433 -326.18521 0 1343200 -326.18521 -326.18521 0.036374218 0.035506002 0.14263723 -0.069020581 -326.18521 0 1343300 -326.18521 -326.18521 -0.0047761641 -0.03856259 -0.012109487 0.036343585 -326.18521 0 1343400 -326.18521 -326.18521 -0.00036117088 -0.0022883565 0.0010158783 0.00018896553 -326.18521 0 1343495 -326.18521 -326.18521 5.1429216e-06 2.1547745e-05 2.5023436e-05 -3.1142415e-05 -326.18521 0 Loop time of 1.25379 on 1 procs for 848 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 = -326.17876493 -326.185209135 -326.185209135 Force two-norm initial, final = 1.43528 5.84413e-08 Force max component initial, final = 1.33071 3.88688e-08 Final line search alpha, max atom move = 1 3.88688e-08 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0205 | 1.0205 | 1.0205 | 0.0 | 81.39 Neigh | 0.074677 | 0.074677 | 0.074677 | 0.0 | 5.96 Comm | 0.042339 | 0.042339 | 0.042339 | 0.0 | 3.38 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.02 Modify | 0.0016119 | 0.0016119 | 0.0016119 | 0.0 | 0.13 Other | | 0.1144 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 107 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343495 -326.05992 -326.05992 182.51003 -356.059 -31.472859 935.06195 -326.05992 0 1343500 -326.06323 -326.06323 -97.230567 25.319206 -211.70535 -105.30556 -326.06323 0 1343600 -326.0648 -326.0648 0.7852647 -1.6143049 1.4141902 2.5559088 -326.0648 0 1343700 -326.06481 -326.06481 -0.52958455 -0.50945825 -3.1979025 2.1186072 -326.06481 0 1343800 -326.06481 -326.06481 0.15612748 0.18261631 -0.17005614 0.45582228 -326.06481 0 1343900 -326.06481 -326.06481 -0.0077905166 0.14364849 -0.093751688 -0.073268351 -326.06481 0 1344000 -326.06481 -326.06481 -1.456212e-05 -4.1753646e-05 -4.4184937e-06 2.4857802e-06 -326.06481 0 1344100 -326.06481 -326.06481 -3.2875377e-06 -3.2943799e-06 -6.6210962e-07 -5.9061236e-06 -326.06481 0 1344104 -326.06481 -326.06481 -5.6245408e-07 -5.0534597e-07 -1.2726617e-06 9.0645422e-08 -326.06481 0 Loop time of 0.897015 on 1 procs for 609 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 = -326.059915974 -326.06481444 -326.06481444 Force two-norm initial, final = 1.29013 1.98832e-09 Force max component initial, final = 1.16754 1.58936e-09 Final line search alpha, max atom move = 1 1.58936e-09 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73171 | 0.73171 | 0.73171 | 0.0 | 81.57 Neigh | 0.054489 | 0.054489 | 0.054489 | 0.0 | 6.07 Comm | 0.030622 | 0.030622 | 0.030622 | 0.0 | 3.41 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.13 Other | | 0.07882 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344104 -325.96018 -325.96018 182.37013 -253.92991 -2.7774812 803.8178 -325.96018 0 1344200 -325.96371 -325.96371 -18.508375 -20.353278 -13.666211 -21.505636 -325.96371 0 1344300 -325.96375 -325.96375 -0.050418684 -0.73186643 -0.47439508 1.0550055 -325.96375 0 1344400 -325.96375 -325.96375 0.01257908 0.15248538 -0.5089099 0.39416176 -325.96375 0 1344500 -325.96375 -325.96375 0.10491127 -0.055612727 0.21982453 0.150522 -325.96375 0 1344600 -325.96375 -325.96375 0.00032625116 0.00019154419 0.00046356474 0.00032364453 -325.96375 0 1344700 -325.96375 -325.96375 9.2389059e-05 0.00014301558 6.7070302e-05 6.7081293e-05 -325.96375 0 1344800 -325.96375 -325.96375 6.0585964e-07 9.6120655e-08 1.2591485e-06 4.6230973e-07 -325.96375 0 1344900 -325.96375 -325.96375 -3.1601969e-08 -1.291527e-08 -1.2443542e-07 4.2544787e-08 -325.96375 0 1344986 -325.96375 -325.96375 -4.985564e-10 -2.9572811e-09 -6.8493737e-09 8.3109856e-09 -325.96375 0 Loop time of 1.3067 on 1 procs for 882 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.960178709 -325.96375176 -325.96375176 Force two-norm initial, final = 1.08742 2.64457e-11 Force max component initial, final = 1.00391 1.03791e-11 Final line search alpha, max atom move = 1 1.03791e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0601 | 1.0601 | 1.0601 | 0.0 | 81.13 Neigh | 0.085288 | 0.085288 | 0.085288 | 0.0 | 6.53 Comm | 0.045026 | 0.045026 | 0.045026 | 0.0 | 3.45 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.0016954 | 0.0016954 | 0.0016954 | 0.0 | 0.13 Other | | 0.1144 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344986 -325.88123 -325.88123 145.29145 -203.86681 1.1537244 638.58744 -325.88123 0 1345000 -325.88315 -325.88315 166.6595 103.47789 277.45538 119.04522 -325.88315 0 1345100 -325.88347 -325.88347 -1.1547613 2.0082621 0.89401726 -6.3665633 -325.88347 0 1345200 -325.88348 -325.88348 -0.068805106 0.031671438 -0.10341085 -0.13467591 -325.88348 0 1345300 -325.88348 -325.88348 -0.10542637 -0.028734381 -0.16268183 -0.12486289 -325.88348 0 1345344 -325.88348 -325.88348 -4.3449312e-05 -0.0011726489 0.0077404711 -0.0066981702 -325.88348 0 Loop time of 0.544426 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 = energy tolerance Energy initial, next-to-last, final = -325.881233227 -325.88347681 -325.88347681 Force two-norm initial, final = 0.864433 1.39016e-05 Force max component initial, final = 0.797746 9.6711e-06 Final line search alpha, max atom move = 1 9.6711e-06 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43039 | 0.43039 | 0.43039 | 0.0 | 79.05 Neigh | 0.04751 | 0.04751 | 0.04751 | 0.0 | 8.73 Comm | 0.019317 | 0.019317 | 0.019317 | 0.0 | 3.55 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.13 Other | | 0.04642 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 68 Dangerous builds = 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 : 1345344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345344 -325.82468 -325.82468 70.457999 -173.46275 -20.954376 405.79112 -325.82468 0 1345400 -325.8257 -325.8257 5.1942509 9.2441064 3.6474646 2.6911817 -325.8257 0 1345500 -325.82572 -325.82572 -3.0519383 -1.0642497 -2.2948199 -5.7967454 -325.82572 0 1345600 -325.82572 -325.82572 -1.0559449 0.22079743 -0.62358521 -2.7650469 -325.82572 0 1345700 -325.82573 -325.82573 -0.17771106 2.4233978 -4.8927056 1.9361747 -325.82573 0 1345800 -325.82573 -325.82573 -0.055064936 -0.090639826 -0.062401236 -0.012153746 -325.82573 0 1345900 -325.82573 -325.82573 0.0061864185 0.012810233 0.005514161 0.00023486182 -325.82573 0 1345918 -325.82573 -325.82573 0.0015728496 0.0016415935 0.0010404245 0.0020365309 -325.82573 0 Loop time of 0.832057 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 = -325.824676468 -325.82572584 -325.82572584 Force two-norm initial, final = 0.571966 4.35678e-06 Force max component initial, final = 0.507028 2.54447e-06 Final line search alpha, max atom move = 1 2.54447e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6894 | 0.6894 | 0.6894 | 0.0 | 82.86 Neigh | 0.038938 | 0.038938 | 0.038938 | 0.0 | 4.68 Comm | 0.027858 | 0.027858 | 0.027858 | 0.0 | 3.35 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.13 Other | | 0.07457 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 56 Dangerous builds = 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 : 1345918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345918 -325.79126 -325.79126 -6.2602952 -114.59202 -69.457497 165.26863 -325.79126 0 1346000 -325.79152 -325.79152 -3.7337792 -11.729451 -4.2531948 4.7813081 -325.79152 0 1346100 -325.79153 -325.79153 -0.83279234 0.48431769 0.38036696 -3.3630617 -325.79153 0 1346200 -325.79153 -325.79153 -0.73113528 -0.48287295 -1.4186809 -0.29185196 -325.79153 0 1346300 -325.79153 -325.79153 -0.59910746 -0.59660605 -0.52316077 -0.67755558 -325.79153 0 1346400 -325.79153 -325.79153 -0.026268971 -0.020212793 -0.011930516 -0.046663603 -325.79153 0 1346500 -325.79153 -325.79153 -0.011570531 0.0074370255 -0.021231402 -0.020917216 -325.79153 0 1346600 -325.79153 -325.79153 -0.014575087 -0.0048293194 -0.020335298 -0.018560643 -325.79153 0 1346700 -325.79153 -325.79153 -1.1419038e-06 -1.872219e-05 -1.6038138e-05 3.1334616e-05 -325.79153 0 1346800 -325.79153 -325.79153 -2.1727664e-08 8.1949497e-08 -1.2697671e-07 -2.0155776e-08 -325.79153 0 1346900 -325.79153 -325.79153 1.2548367e-08 -4.3969871e-09 2.9483886e-08 1.2558202e-08 -325.79153 0 1346910 -325.79153 -325.79153 9.0963716e-09 -2.0676433e-09 2.3770864e-08 5.5858943e-09 -325.79153 0 Loop time of 1.38715 on 1 procs for 992 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.791255122 -325.791528552 -325.791528552 Force two-norm initial, final = 0.278541 3.08884e-11 Force max component initial, final = 0.206522 2.97052e-11 Final line search alpha, max atom move = 1 2.97052e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1903 | 1.1903 | 1.1903 | 0.0 | 85.81 Neigh | 0.022324 | 0.022324 | 0.022324 | 0.0 | 1.61 Comm | 0.044217 | 0.044217 | 0.044217 | 0.0 | 3.19 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.02 Modify | 0.0018573 | 0.0018573 | 0.0018573 | 0.0 | 0.13 Other | | 0.1281 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 32 Dangerous builds = 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 : 1346910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346910 -325.78134 -325.78134 -15.631908 -25.786273 -48.914125 27.804673 -325.78134 0 1347000 -325.78137 -325.78137 -0.90120359 -2.6241225 -0.7731937 0.69370546 -325.78137 0 1347100 -325.78137 -325.78137 0.63668141 0.18847136 2.1586295 -0.4370566 -325.78137 0 1347200 -325.78138 -325.78138 0.50547855 -0.48892077 0.66674078 1.3386156 -325.78138 0 1347300 -325.78138 -325.78138 -0.044383118 -0.029196541 -0.028994618 -0.074958196 -325.78138 0 1347400 -325.78138 -325.78138 0.010580129 0.01171729 -0.0028226974 0.022845793 -325.78138 0 1347426 -325.78138 -325.78138 -5.4769999e-05 0.003479161 0.0046800548 -0.0083235257 -325.78138 0 Loop time of 0.732683 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.781336603 -325.781375478 -325.781375478 Force two-norm initial, final = 0.0817881 2.28484e-05 Force max component initial, final = 0.0611246 1.04013e-05 Final line search alpha, max atom move = 1 1.04013e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61885 | 0.61885 | 0.61885 | 0.0 | 84.46 Neigh | 0.022139 | 0.022139 | 0.022139 | 0.0 | 3.02 Comm | 0.023923 | 0.023923 | 0.023923 | 0.0 | 3.27 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.13 Other | | 0.06664 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347426 -325.79481 -325.79481 -57.553011 37.546047 -50.319154 -159.88593 -325.79481 0 1347500 -325.79492 -325.79492 1.0028872 1.047033 0.45286683 1.5087618 -325.79492 0 1347600 -325.79492 -325.79492 0.071595721 0.30559737 0.044596554 -0.13540676 -325.79492 0 1347700 -325.79492 -325.79492 0.02278674 0.031426565 0.026895864 0.010037792 -325.79492 0 1347800 -325.79492 -325.79492 0.0015651206 0.00033461862 0.0019801315 0.0023806117 -325.79492 0 1347882 -325.79492 -325.79492 1.4228551e-05 9.8666551e-06 1.5033913e-05 1.7785084e-05 -325.79492 0 Loop time of 0.655687 on 1 procs for 456 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.794807029 -325.794919951 -325.794919951 Force two-norm initial, final = 0.218903 3.16463e-08 Force max component initial, final = 0.199803 2.22251e-08 Final line search alpha, max atom move = 1 2.22251e-08 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54616 | 0.54616 | 0.54616 | 0.0 | 83.30 Neigh | 0.027693 | 0.027693 | 0.027693 | 0.0 | 4.22 Comm | 0.021747 | 0.021747 | 0.021747 | 0.0 | 3.32 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.13 Other | | 0.05906 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 40 Dangerous builds = 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 : 1347882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347882 -325.83134 -325.83134 -64.401812 100.35829 -3.7253979 -289.83833 -325.83134 0 1347900 -325.83176 -325.83176 23.47955 39.079375 11.125301 20.233974 -325.83176 0 1348000 -325.83183 -325.83183 -0.53513172 -2.9020074 -0.65122063 1.9478329 -325.83183 0 1348100 -325.83183 -325.83183 0.020236947 0.19959855 0.08357323 -0.22246094 -325.83183 0 1348200 -325.83183 -325.83183 0.0063102717 -0.0040281496 0.030743419 -0.0077844543 -325.83183 0 1348300 -325.83183 -325.83183 -0.00033908291 -0.0003133822 -0.00034240765 -0.00036145887 -325.83183 0 1348400 -325.83183 -325.83183 -1.3918065e-06 -2.1479431e-06 -1.2862122e-06 -7.4126408e-07 -325.83183 0 1348402 -325.83183 -325.83183 -1.4050992e-08 -1.4126631e-08 1.2071952e-07 -1.4874586e-07 -325.83183 0 Loop time of 0.760817 on 1 procs for 520 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 = -325.831341359 -325.831833981 -325.831833981 Force two-norm initial, final = 0.39576 3.6234e-10 Force max component initial, final = 0.362175 1.85873e-10 Final line search alpha, max atom move = 1 1.85873e-10 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63186 | 0.63186 | 0.63186 | 0.0 | 83.05 Neigh | 0.034198 | 0.034198 | 0.034198 | 0.0 | 4.49 Comm | 0.026148 | 0.026148 | 0.026148 | 0.0 | 3.44 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.13 Other | | 0.06742 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348402 -325.89122 -325.89122 -71.349484 197.863 3.5728595 -415.48432 -325.89122 0 1348500 -325.89234 -325.89234 -0.1041314 -1.3707502 2.0547702 -0.99641423 -325.89234 0 1348600 -325.89234 -325.89234 0.81434362 1.2830952 0.44897203 0.71096367 -325.89234 0 1348700 -325.89234 -325.89234 0.4762987 0.63476551 0.76220044 0.03193015 -325.89234 0 1348800 -325.89234 -325.89234 -0.6351332 -0.34887014 -0.75840771 -0.79812176 -325.89234 0 1348900 -325.89234 -325.89234 4.2553935e-05 0.00017614066 -0.0010426786 0.00099419979 -325.89234 0 1348933 -325.89234 -325.89234 -8.0962588e-05 0.0012965741 -0.0025714422 0.0010319804 -325.89234 0 Loop time of 0.775143 on 1 procs for 531 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.891224855 -325.892342927 -325.892342927 Force two-norm initial, final = 0.59484 3.85007e-06 Force max component initial, final = 0.519131 3.21269e-06 Final line search alpha, max atom move = 1 3.21269e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64293 | 0.64293 | 0.64293 | 0.0 | 82.94 Neigh | 0.036536 | 0.036536 | 0.036536 | 0.0 | 4.71 Comm | 0.025569 | 0.025569 | 0.025569 | 0.0 | 3.30 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.13 Other | | 0.06891 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 1348933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348933 -325.97342 -325.97342 -109.46378 247.31193 5.1487817 -580.85205 -325.97342 0 1349000 -325.97551 -325.97551 -0.86049268 -40.299089 -5.5424851 43.260096 -325.97551 0 1349100 -325.97559 -325.97559 9.8095905 8.8287288 10.304806 10.295236 -325.97559 0 1349200 -325.97559 -325.97559 -0.23082317 0.40348341 -0.65952123 -0.4364317 -325.97559 0 1349300 -325.97559 -325.97559 0.01116338 -0.073844746 0.0806496 0.026685287 -325.97559 0 1349400 -325.97559 -325.97559 0.017920625 -0.018641981 0.046844233 0.025559623 -325.97559 0 1349410 -325.97559 -325.97559 0.012054307 0.020762614 0.006882009 0.0085182977 -325.97559 0 Loop time of 0.730341 on 1 procs for 477 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.973419574 -325.975592526 -325.975592526 Force two-norm initial, final = 0.815756 2.98678e-05 Force max component initial, final = 0.725669 2.59315e-05 Final line search alpha, max atom move = 1 2.59315e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5709 | 0.5709 | 0.5709 | 0.0 | 78.17 Neigh | 0.070554 | 0.070554 | 0.070554 | 0.0 | 9.66 Comm | 0.026128 | 0.026128 | 0.026128 | 0.0 | 3.58 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.13 Other | | 0.06171 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349410 -326.07621 -326.07621 -176.74233 247.54115 2.0162519 -779.78438 -326.07621 0 1349500 -326.0798 -326.0798 -8.7582066 -25.013616 -11.001012 9.7400077 -326.0798 0 1349600 -326.07984 -326.07984 0.56432757 -1.254008 0.87046827 2.0765224 -326.07984 0 1349700 -326.07984 -326.07984 0.1797665 0.51410452 0.22248267 -0.19728769 -326.07984 0 1349800 -326.07984 -326.07984 0.086290999 1.1621127 0.32605681 -1.2292965 -326.07984 0 1349873 -326.07984 -326.07984 0.0037094778 -0.015876105 0.012166644 0.014837895 -326.07984 0 Loop time of 0.68556 on 1 procs for 463 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.076207688 -326.079839404 -326.079839404 Force two-norm initial, final = 1.05518 3.62874e-05 Force max component initial, final = 0.974036 1.98234e-05 Final line search alpha, max atom move = 1 1.98234e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55257 | 0.55257 | 0.55257 | 0.0 | 80.60 Neigh | 0.048384 | 0.048384 | 0.048384 | 0.0 | 7.06 Comm | 0.023807 | 0.023807 | 0.023807 | 0.0 | 3.47 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.13 Other | | 0.05981 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 70 Dangerous builds = 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 : 1349873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349873 -326.19911 -326.19911 -140.84079 387.35561 32.530424 -842.40841 -326.19911 0 1349900 -326.20324 -326.20324 -1.0478925 -10.173003 -15.403647 22.432973 -326.20324 0 1350000 -326.2037 -326.2037 -0.86633712 9.0561795 -10.742897 -0.91229364 -326.2037 0 1350100 -326.2037 -326.2037 0.07946578 0.51128593 -1.0385853 0.76569669 -326.2037 0 1350200 -326.2037 -326.2037 0.041356314 -0.68803237 0.38059025 0.43151106 -326.2037 0 1350300 -326.2037 -326.2037 -0.0099542504 0.0095367224 -1.974298e-05 -0.039379731 -326.2037 0 1350400 -326.2037 -326.2037 7.5234187e-05 1.3049205e-05 0.00026004762 -4.7394267e-05 -326.2037 0 1350500 -326.2037 -326.2037 -2.8325825e-07 -1.1779695e-05 1.1077493e-05 -1.4757309e-07 -326.2037 0 1350600 -326.2037 -326.2037 1.8777943e-08 7.0522821e-09 6.5024162e-08 -1.5742616e-08 -326.2037 0 1350700 -326.2037 -326.2037 -1.955957e-08 -4.5928563e-08 -2.1237196e-08 8.4870488e-09 -326.2037 0 1350744 -326.2037 -326.2037 -1.383305e-08 -1.7336187e-08 -1.8339358e-08 -5.8236043e-09 -326.2037 0 Loop time of 1.23395 on 1 procs for 871 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.199108883 -326.20370297 -326.20370297 Force two-norm initial, final = 1.1964 3.25408e-11 Force max component initial, final = 1.052 2.2899e-11 Final line search alpha, max atom move = 1 2.2899e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0361 | 1.0361 | 1.0361 | 0.0 | 83.97 Neigh | 0.043025 | 0.043025 | 0.043025 | 0.0 | 3.49 Comm | 0.040681 | 0.040681 | 0.040681 | 0.0 | 3.30 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.0016708 | 0.0016708 | 0.0016708 | 0.0 | 0.14 Other | | 0.1122 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350744 -326.33751 -326.33751 -198.42192 337.1084 20.10308 -952.47725 -326.33751 0 1350800 -326.34309 -326.34309 -12.953864 17.195724 -40.672303 -15.385012 -326.34309 0 1350900 -326.34346 -326.34346 -7.6069058 -7.9861024 -15.257696 0.42308055 -326.34346 0 1351000 -326.34348 -326.34348 1.1685922 3.868488 -2.1851076 1.8223962 -326.34348 0 1351100 -326.34349 -326.34349 -1.3705962 -4.481946 1.2580881 -0.88793074 -326.34349 0 1351200 -326.34349 -326.34349 -0.036101763 -0.0021372673 0.0095404455 -0.11570847 -326.34349 0 1351300 -326.34349 -326.34349 -0.051725871 -0.014503186 -0.097473433 -0.043200995 -326.34349 0 1351400 -326.34349 -326.34349 -0.010698844 0.016628374 -0.008543608 -0.040181299 -326.34349 0 1351500 -326.34349 -326.34349 0.00013450313 -3.9409669e-05 -0.00048167879 0.00092459786 -326.34349 0 1351574 -326.34349 -326.34349 1.5794092e-05 -9.2305478e-06 1.6663254e-05 3.9949571e-05 -326.34349 0 Loop time of 1.24971 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.337505602 -326.343486459 -326.343486459 Force two-norm initial, final = 1.30631 2.25043e-07 Force max component initial, final = 1.1892 5.77619e-08 Final line search alpha, max atom move = 1 5.77619e-08 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98568 | 0.98568 | 0.98568 | 0.0 | 78.87 Neigh | 0.11041 | 0.11041 | 0.11041 | 0.0 | 8.83 Comm | 0.044594 | 0.044594 | 0.044594 | 0.0 | 3.57 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.001596 | 0.001596 | 0.001596 | 0.0 | 0.13 Other | | 0.1072 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 160 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351574 -326.48651 -326.48651 -245.6311 289.47032 34.338716 -1060.7024 -326.48651 0 1351600 -326.49319 -326.49319 86.237617 25.927161 156.66096 76.124731 -326.49319 0 1351700 -326.49372 -326.49372 16.779123 36.543789 -2.963726 16.757305 -326.49372 0 1351800 -326.49373 -326.49373 -0.37936245 -1.7281218 0.71570285 -0.1256684 -326.49373 0 1351900 -326.49373 -326.49373 0.014878354 0.014532555 0.25978802 -0.22968552 -326.49373 0 1352000 -326.49373 -326.49373 -0.10177632 -0.23463379 -0.17804225 0.10734706 -326.49373 0 1352100 -326.49373 -326.49373 0.0042979529 0.065736875 0.018116297 -0.070959313 -326.49373 0 1352200 -326.49373 -326.49373 -0.00037589215 -0.0076706965 -0.0034178985 0.0099609185 -326.49373 0 1352300 -326.49373 -326.49373 1.023521e-06 -2.7697209e-05 -9.9892794e-08 3.0867665e-05 -326.49373 0 1352400 -326.49373 -326.49373 -4.1790218e-09 -5.6040375e-09 -5.6900384e-09 -1.2429894e-09 -326.49373 0 1352494 -326.49373 -326.49373 1.2831435e-09 1.7702056e-09 1.9253298e-10 1.8866919e-09 -326.49373 0 Loop time of 1.34528 on 1 procs for 920 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 = -326.486510041 -326.493731768 -326.493731768 Force two-norm initial, final = 1.42092 4.81598e-12 Force max component initial, final = 1.32395 2.35528e-12 Final line search alpha, max atom move = 1 2.35528e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0932 | 1.0932 | 1.0932 | 0.0 | 81.26 Neigh | 0.084188 | 0.084188 | 0.084188 | 0.0 | 6.26 Comm | 0.046488 | 0.046488 | 0.046488 | 0.0 | 3.46 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.02 Modify | 0.0017571 | 0.0017571 | 0.0017571 | 0.0 | 0.13 Other | | 0.1194 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 122 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352494 -326.63963 -326.63963 -281.1009 222.03559 54.803665 -1120.1419 -326.63963 0 1352500 -326.64484 -326.64484 -64.758259 15.091947 -193.04153 -16.325199 -326.64484 0 1352600 -326.64754 -326.64754 1.8012984 -0.52269038 5.8594641 0.067121573 -326.64754 0 1352700 -326.64757 -326.64757 -0.70850236 -1.7086486 -0.86183538 0.44497695 -326.64757 0 1352800 -326.64757 -326.64757 0.06613985 0.33991508 0.3627244 -0.50421992 -326.64757 0 1352900 -326.64757 -326.64757 0.056349931 0.30764209 0.042778535 -0.18137083 -326.64757 0 1353000 -326.64757 -326.64757 0.0019397195 0.0045997421 0.00094714105 0.00027227527 -326.64757 0 1353091 -326.64757 -326.64757 0.00013185272 0.0006933093 0.00012754605 -0.00042529718 -326.64757 0 Loop time of 0.876949 on 1 procs for 597 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 = -326.639625733 -326.647574917 -326.647574917 Force two-norm initial, final = 1.47588 1.12241e-06 Force max component initial, final = 1.39769 8.64618e-07 Final line search alpha, max atom move = 1 8.64618e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71468 | 0.71468 | 0.71468 | 0.0 | 81.50 Neigh | 0.053735 | 0.053735 | 0.053735 | 0.0 | 6.13 Comm | 0.030067 | 0.030067 | 0.030067 | 0.0 | 3.43 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.13 Other | | 0.07716 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353091 -326.79068 -326.79068 -256.99902 213.60485 90.354767 -1074.9567 -326.79068 0 1353100 -326.79589 -326.79589 -584.32113 -499.07089 -657.01468 -596.8778 -326.79589 0 1353200 -326.79815 -326.79815 18.164023 37.083756 -1.3591983 18.76751 -326.79815 0 1353300 -326.79817 -326.79817 -4.1226221 -2.087151 -4.936789 -5.3439264 -326.79817 0 1353400 -326.79817 -326.79817 0.69627214 -0.1501716 3.5860508 -1.3470628 -326.79817 0 1353500 -326.79817 -326.79817 -0.0034386994 -0.010990322 -0.0030650118 0.003739236 -326.79817 0 1353600 -326.79817 -326.79817 0.022544649 0.035605294 0.0034205169 0.028608136 -326.79817 0 1353700 -326.79817 -326.79817 6.0196589e-05 4.9916395e-05 5.9985559e-05 7.0687814e-05 -326.79817 0 1353728 -326.79817 -326.79817 1.5763575e-05 4.6683425e-05 -1.2949464e-05 1.3556763e-05 -326.79817 0 Loop time of 0.936193 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.790680409 -326.79817069 -326.79817069 Force two-norm initial, final = 1.41982 9.19611e-08 Force max component initial, final = 1.34083 5.81996e-08 Final line search alpha, max atom move = 1 5.81996e-08 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77071 | 0.77071 | 0.77071 | 0.0 | 82.32 Neigh | 0.050513 | 0.050513 | 0.050513 | 0.0 | 5.40 Comm | 0.031313 | 0.031313 | 0.031313 | 0.0 | 3.34 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0012181 | 0.0012181 | 0.0012181 | 0.0 | 0.13 Other | | 0.08223 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353728 -326.93111 -326.93111 -272.83332 51.288191 118.32678 -988.11493 -326.93111 0 1353800 -326.93713 -326.93713 -46.448817 -18.84918 -23.923104 -96.574165 -326.93713 0 1353900 -326.93747 -326.93747 30.113472 32.996856 21.313251 36.03031 -326.93747 0 1354000 -326.9375 -326.9375 5.3874973 6.5255093 5.5609774 4.0760054 -326.9375 0 1354100 -326.9375 -326.9375 0.51946661 1.5965661 -0.61938454 0.58121828 -326.9375 0 1354200 -326.9375 -326.9375 0.013240459 0.0095219552 0.00064305971 0.029556361 -326.9375 0 1354287 -326.9375 -326.9375 -2.7188671e-05 0.00067611936 -0.00086302269 0.00010533731 -326.9375 0 Loop time of 0.97427 on 1 procs for 559 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 = -326.931110656 -326.937502733 -326.937502733 Force two-norm initial, final = 1.28798 4.83359e-06 Force max component initial, final = 1.23213 1.07578e-06 Final line search alpha, max atom move = 1 1.07578e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66416 | 0.66416 | 0.66416 | 0.0 | 68.17 Neigh | 0.19522 | 0.19522 | 0.19522 | 0.0 | 20.04 Comm | 0.04044 | 0.04044 | 0.04044 | 0.0 | 4.15 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.11 Other | | 0.07326 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 286 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354287 -327.04945 -327.04945 -236.91614 -39.022235 152.52593 -824.25212 -327.04945 0 1354300 -327.0531 -327.0531 128.23899 95.435947 324.42581 -35.144778 -327.0531 0 1354400 -327.05394 -327.05394 -2.8793035 -1.7508091 -7.3269954 0.43989411 -327.05394 0 1354500 -327.05395 -327.05395 0.18767242 -1.5370412 2.0995751 0.00048333251 -327.05395 0 1354600 -327.05395 -327.05395 -0.1267647 -0.39827287 0.10992386 -0.091945096 -327.05395 0 1354700 -327.05395 -327.05395 -0.0035291512 -0.011013535 6.3434261e-05 0.00036264673 -327.05395 0 1354800 -327.05395 -327.05395 -0.0028598018 -0.0011082673 -0.0046038003 -0.002867338 -327.05395 0 1354843 -327.05395 -327.05395 4.0330604e-05 3.2143798e-05 4.7346925e-05 4.150109e-05 -327.05395 0 Loop time of 0.828174 on 1 procs for 556 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 = -327.049454928 -327.053949862 -327.053949862 Force two-norm initial, final = 1.08379 9.36257e-08 Force max component initial, final = 1.02748 5.90007e-08 Final line search alpha, max atom move = 1 5.90007e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66081 | 0.66081 | 0.66081 | 0.0 | 79.79 Neigh | 0.065304 | 0.065304 | 0.065304 | 0.0 | 7.89 Comm | 0.02915 | 0.02915 | 0.02915 | 0.0 | 3.52 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.13 Other | | 0.07166 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354843 -327.13657 -327.13657 -188.77972 -137.96912 141.04844 -569.41849 -327.13657 0 1354900 -327.13873 -327.13873 -62.543701 -107.56414 -66.222455 -13.844514 -327.13873 0 1355000 -327.13884 -327.13884 2.9216237 -1.8044104 7.5355098 3.0337716 -327.13884 0 1355100 -327.13886 -327.13886 0.10810518 -0.8602225 -2.4912577 3.6757957 -327.13886 0 1355200 -327.13886 -327.13886 -5.931802 -2.9398699 -6.3186596 -8.5368766 -327.13886 0 1355300 -327.13886 -327.13886 -0.049374282 -0.22286563 0.095875503 -0.02113272 -327.13886 0 1355400 -327.13886 -327.13886 -0.012308872 -0.07483065 0.058319938 -0.020415906 -327.13886 0 1355500 -327.13886 -327.13886 0.13766643 0.16191727 0.1919466 0.059135421 -327.13886 0 1355600 -327.13886 -327.13886 0.0033495002 0.00028715362 0.005677443 0.004083904 -327.13886 0 1355663 -327.13886 -327.13886 -0.00048597358 -0.00075915903 -0.0082548308 0.0075560691 -327.13886 0 Loop time of 1.22218 on 1 procs for 820 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.136566174 -327.13886058 -327.13886058 Force two-norm initial, final = 0.778976 1.49103e-05 Force max component initial, final = 0.709626 1.02844e-05 Final line search alpha, max atom move = 1 1.02844e-05 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97659 | 0.97659 | 0.97659 | 0.0 | 79.91 Neigh | 0.095325 | 0.095325 | 0.095325 | 0.0 | 7.80 Comm | 0.042854 | 0.042854 | 0.042854 | 0.0 | 3.51 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0015502 | 0.0015502 | 0.0015502 | 0.0 | 0.13 Other | | 0.1056 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 139 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355663 -327.18381 -327.18381 -75.921299 -182.31911 245.81266 -291.25745 -327.18381 0 1355700 -327.18442 -327.18442 -7.6205588 -29.616435 17.470741 -10.715983 -327.18442 0 1355800 -327.18447 -327.18447 -0.58530667 -1.3821266 -0.44706849 0.073275068 -327.18447 0 1355900 -327.18447 -327.18447 0.019546615 1.0534935 -1.1086968 0.11384314 -327.18447 0 1356000 -327.18447 -327.18447 0.32756962 -0.22582368 0.7402069 0.46832562 -327.18447 0 1356100 -327.18447 -327.18447 -0.030460624 -0.18827552 0.16093297 -0.064039317 -327.18447 0 1356200 -327.18447 -327.18447 -0.0069836105 -0.0045702786 0.016983497 -0.03336405 -327.18447 0 1356300 -327.18447 -327.18447 -0.00066391439 -0.002403362 -0.0038559416 0.0042675604 -327.18447 0 1356400 -327.18447 -327.18447 -3.6483649e-06 -2.8938796e-05 -3.1635263e-05 4.9628965e-05 -327.18447 0 1356500 -327.18447 -327.18447 -3.4951496e-10 1.887285e-09 1.5920891e-09 -4.5279189e-09 -327.18447 0 1356525 -327.18447 -327.18447 -2.0081332e-09 1.3727717e-09 -1.9472208e-09 -5.4499505e-09 -327.18447 0 Loop time of 1.21982 on 1 procs for 862 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 = -327.183808381 -327.184471218 -327.184471218 Force two-norm initial, final = 0.537524 9.07821e-12 Force max component initial, final = 0.362901 6.79093e-12 Final line search alpha, max atom move = 1 6.79093e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0301 | 1.0301 | 1.0301 | 0.0 | 84.44 Neigh | 0.03599 | 0.03599 | 0.03599 | 0.0 | 2.95 Comm | 0.039984 | 0.039984 | 0.039984 | 0.0 | 3.28 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.02 Modify | 0.0016708 | 0.0016708 | 0.0016708 | 0.0 | 0.14 Other | | 0.1118 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 52 Dangerous builds = 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 : 1356525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356525 -327.18965 -327.18965 6.1444341 -243.20358 280.88342 -19.246534 -327.18965 0 1356600 -327.18976 -327.18976 -0.74443461 -1.1084715 -0.73494801 -0.38988428 -327.18976 0 1356700 -327.18976 -327.18976 0.062426315 -0.32268113 -0.18127918 0.69123925 -327.18976 0 1356800 -327.18976 -327.18976 0.062297981 -0.16551801 -0.01286915 0.3652811 -327.18976 0 1356900 -327.18976 -327.18976 0.48160066 0.68496633 0.57563815 0.1841975 -327.18976 0 1357000 -327.18976 -327.18976 0.00058433864 0.00026188254 0.00083434853 0.00065678484 -327.18976 0 1357100 -327.18976 -327.18976 1.9462451e-06 -1.6475889e-06 3.3732297e-06 4.1130944e-06 -327.18976 0 1357160 -327.18976 -327.18976 4.1834545e-06 -2.7803797e-06 1.3872568e-05 1.4581747e-06 -327.18976 0 Loop time of 0.889816 on 1 procs for 635 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 = -327.189651927 -327.189761236 -327.189761236 Force two-norm initial, final = 0.464455 1.78523e-08 Force max component initial, final = 0.349947 1.72801e-08 Final line search alpha, max atom move = 1 1.72801e-08 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.763 | 0.763 | 0.763 | 0.0 | 85.75 Neigh | 0.015298 | 0.015298 | 0.015298 | 0.0 | 1.72 Comm | 0.028303 | 0.028303 | 0.028303 | 0.0 | 3.18 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.0012016 | 0.0012016 | 0.0012016 | 0.0 | 0.14 Other | | 0.08184 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 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 : 1357160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357160 -327.15961 -327.15961 63.608574 -330.58073 302.47336 218.9331 -327.15961 0 1357200 -327.16003 -327.16003 2.2977387 1.3982996 -8.5388115 14.033728 -327.16003 0 1357300 -327.16005 -327.16005 -0.87467609 -0.56106227 -1.0428854 -1.0200806 -327.16005 0 1357400 -327.16005 -327.16005 0.36856354 0.22927205 0.36514017 0.51127838 -327.16005 0 1357500 -327.16005 -327.16005 -0.02866815 -0.05552227 0.075097657 -0.10557984 -327.16005 0 1357590 -327.16005 -327.16005 0.04752472 0.013517208 0.081136515 0.047920438 -327.16005 0 Loop time of 0.626701 on 1 procs for 430 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 = -327.159605864 -327.160053623 -327.160053623 Force two-norm initial, final = 0.626861 0.000121641 Force max component initial, final = 0.411866 0.000101071 Final line search alpha, max atom move = 1 0.000101071 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51444 | 0.51444 | 0.51444 | 0.0 | 82.09 Neigh | 0.034694 | 0.034694 | 0.034694 | 0.0 | 5.54 Comm | 0.021194 | 0.021194 | 0.021194 | 0.0 | 3.38 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.13 Other | | 0.05545 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 50 Dangerous builds = 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 : 1357590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357590 -327.1014 -327.1014 94.277579 -424.74075 308.16063 399.41285 -327.1014 0 1357600 -327.10237 -327.10237 -9.8936005 -3.2066644 -9.6234824 -16.850655 -327.10237 0 1357700 -327.10261 -327.10261 5.2862458 6.7373711 1.5646563 7.5567101 -327.10261 0 1357800 -327.10261 -327.10261 -1.0772782 -4.0080076 0.24174136 0.53443163 -327.10261 0 1357900 -327.10261 -327.10261 -0.69251153 -1.9695009 2.2441396 -2.3521733 -327.10261 0 1358000 -327.10261 -327.10261 -0.024178445 -0.11276166 0.66992316 -0.62969684 -327.10261 0 1358100 -327.10261 -327.10261 0.0020019475 0.060722182 0.33105057 -0.38576691 -327.10261 0 1358200 -327.10261 -327.10261 0.088353787 -0.16944248 0.12434077 0.31016306 -327.10261 0 1358300 -327.10261 -327.10261 0.36289172 0.099860171 0.63732619 0.35148879 -327.10261 0 1358400 -327.10261 -327.10261 -0.00012613537 -7.7066985e-05 -0.00016827962 -0.00013305952 -327.10261 0 1358462 -327.10261 -327.10261 7.3577082e-06 7.8474367e-07 2.8875778e-06 1.8400803e-05 -327.10261 0 Loop time of 1.26855 on 1 procs for 872 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.101401792 -327.102613614 -327.102613614 Force two-norm initial, final = 0.834688 2.71593e-08 Force max component initial, final = 0.529213 2.29247e-08 Final line search alpha, max atom move = 1 2.29247e-08 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0603 | 1.0603 | 1.0603 | 0.0 | 83.58 Neigh | 0.04881 | 0.04881 | 0.04881 | 0.0 | 3.85 Comm | 0.0415 | 0.0415 | 0.0415 | 0.0 | 3.27 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.02 Modify | 0.0017252 | 0.0017252 | 0.0017252 | 0.0 | 0.14 Other | | 0.116 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358462 -327.16887 -327.16887 -110.28339 -1.8602745 110.62702 -439.6169 -327.16887 0 1358500 -327.17015 -327.17015 -2.8036974 37.927614 -47.157488 0.81878112 -327.17015 0 1358600 -327.17022 -327.17022 -1.9600722 -3.1126041 -1.8568017 -0.91081073 -327.17022 0 1358700 -327.17022 -327.17022 0.19001435 0.24494631 -0.52941165 0.85450839 -327.17022 0 1358783 -327.17022 -327.17022 -0.0095012931 0.04456144 -0.039940715 -0.033124604 -327.17022 0 Loop time of 0.487482 on 1 procs for 321 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.168866097 -327.170219005 -327.170219005 Force two-norm initial, final = 0.58692 8.63213e-05 Force max component initial, final = 0.547803 5.5521e-05 Final line search alpha, max atom move = 1 5.5521e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38478 | 0.38478 | 0.38478 | 0.0 | 78.93 Neigh | 0.043188 | 0.043188 | 0.043188 | 0.0 | 8.86 Comm | 0.017228 | 0.017228 | 0.017228 | 0.0 | 3.53 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.12 Other | | 0.04161 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 62 Dangerous builds = 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 : 1358783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358783 -327.10272 -327.10272 110.11774 -454.16423 333.09373 451.42373 -327.10272 0 1358800 -327.10404 -327.10404 63.669894 156.80041 8.5915009 25.617775 -327.10404 0 1358900 -327.10422 -327.10422 2.2606959 -1.8710522 3.5001192 5.1530208 -327.10422 0 1359000 -327.10422 -327.10422 0.0055857333 -1.5540995 1.4800444 0.090812301 -327.10422 0 1359100 -327.10422 -327.10422 -0.024227402 0.025862938 -0.050513538 -0.048031606 -327.10422 0 1359200 -327.10422 -327.10422 -0.0010178229 -0.015504083 0.0165452 -0.004094586 -327.10422 0 1359300 -327.10422 -327.10422 -2.5580691e-05 -6.0882173e-05 -5.4694681e-05 3.8834782e-05 -327.10422 0 1359381 -327.10422 -327.10422 1.6267998e-07 -1.1704544e-06 3.8812501e-07 1.2703693e-06 -327.10422 0 Loop time of 0.9554 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 = energy tolerance Energy initial, next-to-last, final = -327.102719928 -327.104223637 -327.104223637 Force two-norm initial, final = 0.914333 2.51996e-09 Force max component initial, final = 0.565863 1.58265e-09 Final line search alpha, max atom move = 1 1.58265e-09 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77383 | 0.77383 | 0.77383 | 0.0 | 81.00 Neigh | 0.056877 | 0.056877 | 0.056877 | 0.0 | 5.95 Comm | 0.038207 | 0.038207 | 0.038207 | 0.0 | 4.00 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 0.12 Other | | 0.08519 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359381 -327.02656 -327.02656 128.51027 -439.27971 307.35419 517.45633 -327.02656 0 1359400 -327.02818 -327.02818 -27.435706 -20.266647 -14.281524 -47.758947 -327.02818 0 1359500 -327.02843 -327.02843 -2.4292838 -2.8460222 1.2268483 -5.6686775 -327.02843 0 1359600 -327.02843 -327.02843 0.24991044 1.5595527 -0.44023913 -0.36958221 -327.02843 0 1359700 -327.02843 -327.02843 -0.0071215387 0.055392827 -0.045150092 -0.031607351 -327.02843 0 1359800 -327.02843 -327.02843 0.0006734811 0.0007860221 0.00052451263 0.00070990855 -327.02843 0 1359851 -327.02843 -327.02843 -0.00016807108 4.8402674e-05 6.7638668e-06 -0.00055937978 -327.02843 0 Loop time of 0.973508 on 1 procs for 470 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.026561282 -327.028429104 -327.028429104 Force two-norm initial, final = 0.947219 7.02927e-07 Force max component initial, final = 0.644795 6.96964e-07 Final line search alpha, max atom move = 1 6.96964e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78399 | 0.78399 | 0.78399 | 0.0 | 80.53 Neigh | 0.054516 | 0.054516 | 0.054516 | 0.0 | 5.60 Comm | 0.024048 | 0.024048 | 0.024048 | 0.0 | 2.47 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.09 Other | | 0.1099 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 66 Dangerous builds = 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 : 1359851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359851 -326.95029 -326.95029 147.8675 -375.72332 292.30536 527.02046 -326.95029 0 1359900 -326.95207 -326.95207 9.4786982 3.9618546 11.467264 13.006976 -326.95207 0 1360000 -326.95216 -326.95216 -0.056120599 2.0188577 -0.37025491 -1.8169646 -326.95216 0 1360100 -326.95216 -326.95216 0.95024313 -0.11824071 1.9853957 0.98357437 -326.95216 0 1360200 -326.95216 -326.95216 0.10403488 0.78241464 0.46713817 -0.93744818 -326.95216 0 1360300 -326.95216 -326.95216 -0.46338469 -0.50621674 -0.74632658 -0.13761075 -326.95216 0 1360400 -326.95216 -326.95216 0.17386596 0.17663216 0.22853743 0.11642828 -326.95216 0 1360500 -326.95216 -326.95216 -0.01021028 -0.056138477 -0.036168097 0.061675734 -326.95216 0 1360600 -326.95216 -326.95216 0.0077332368 0.013056122 0.0004990766 0.0096445122 -326.95216 0 1360700 -326.95216 -326.95216 2.8764336e-07 4.0265309e-06 3.2629615e-06 -6.4265623e-06 -326.95216 0 1360800 -326.95216 -326.95216 -5.2543241e-09 -2.0470661e-08 4.302959e-08 -3.8321901e-08 -326.95216 0 1360879 -326.95216 -326.95216 -1.7442598e-09 -4.6457038e-10 -1.3592124e-09 -3.4089967e-09 -326.95216 0 Loop time of 2.0391 on 1 procs for 1028 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 = -326.950293676 -326.952162178 -326.952162178 Force two-norm initial, final = 0.905129 5.96926e-12 Force max component initial, final = 0.656801 4.24815e-12 Final line search alpha, max atom move = 1 4.24815e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7239 | 1.7239 | 1.7239 | 0.0 | 84.54 Neigh | 0.042351 | 0.042351 | 0.042351 | 0.0 | 2.08 Comm | 0.072129 | 0.072129 | 0.072129 | 0.0 | 3.54 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.02 Modify | 0.0020182 | 0.0020182 | 0.0020182 | 0.0 | 0.10 Other | | 0.1984 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 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 : 1360879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360879 -326.882 -326.882 169.49351 -282.93379 265.58991 525.8244 -326.882 0 1360900 -326.88349 -326.88349 -8.9375304 -5.6966258 -9.7529587 -11.363007 -326.88349 0 1361000 -326.88366 -326.88366 -3.7535524 -5.3480934 -8.93 3.0174362 -326.88366 0 1361100 -326.88366 -326.88366 0.26485656 1.0832586 0.96660679 -1.2552958 -326.88366 0 1361200 -326.88366 -326.88366 -0.23779015 -0.096287977 -0.593793 -0.023289457 -326.88366 0 1361300 -326.88366 -326.88366 -0.019129518 -0.019791666 -0.016262768 -0.021334119 -326.88366 0 1361400 -326.88366 -326.88366 -0.0053447967 -0.013797918 -0.0070668313 0.0048303595 -326.88366 0 1361500 -326.88366 -326.88366 -0.00020684913 -9.4270355e-05 -0.00028276276 -0.00024351429 -326.88366 0 1361600 -326.88366 -326.88366 -4.2784779e-09 -3.5329601e-08 3.5421792e-09 1.8951988e-08 -326.88366 0 1361700 -326.88366 -326.88366 -2.3858411e-08 -1.9283988e-08 -2.1198532e-08 -3.1092713e-08 -326.88366 0 1361734 -326.88366 -326.88366 -5.2948851e-09 -1.2946508e-08 -3.0785739e-09 1.4042679e-10 -326.88366 0 Loop time of 1.71782 on 1 procs for 855 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 = -326.882001952 -326.883663687 -326.883663687 Force two-norm initial, final = 0.833155 1.98329e-11 Force max component initial, final = 0.655414 1.61431e-11 Final line search alpha, max atom move = 1 1.61431e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4079 | 1.4079 | 1.4079 | 0.0 | 81.96 Neigh | 0.06731 | 0.06731 | 0.06731 | 0.0 | 3.92 Comm | 0.073044 | 0.073044 | 0.073044 | 0.0 | 4.25 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.02 Modify | 0.0016506 | 0.0016506 | 0.0016506 | 0.0 | 0.10 Other | | 0.1677 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 61 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 : 1361734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361734 -326.82737 -326.82737 163.82494 -216.70133 267.60431 440.57184 -326.82737 0 1361800 -326.82852 -326.82852 -3.7487859 -16.545172 -3.701612 9.0004261 -326.82852 0 1361900 -326.82854 -326.82854 -0.24292978 -0.015606683 0.35755482 -1.0707375 -326.82854 0 1362000 -326.82854 -326.82854 -0.11143463 -0.55802615 0.95874643 -0.73502418 -326.82854 0 1362100 -326.82854 -326.82854 0.15273519 -0.14033226 0.041586542 0.55695128 -326.82854 0 1362200 -326.82854 -326.82854 -0.0040186809 -0.0046027351 0.03182202 -0.039275328 -326.82854 0 1362267 -326.82854 -326.82854 8.3203226e-05 -0.00073305372 0.00083771048 0.00014495292 -326.82854 0 Loop time of 1.76766 on 1 procs for 533 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.82737269 -326.828540759 -326.828540759 Force two-norm initial, final = 0.711998 1.40647e-06 Force max component initial, final = 0.54925 1.04439e-06 Final line search alpha, max atom move = 1 1.04439e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4248 | 1.4248 | 1.4248 | 0.0 | 80.60 Neigh | 0.11032 | 0.11032 | 0.11032 | 0.0 | 6.24 Comm | 0.055503 | 0.055503 | 0.055503 | 0.0 | 3.14 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.0092375 | 0.0092375 | 0.0092375 | 0.0 | 0.52 Other | | 0.1677 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 1362267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362267 -326.78993 -326.78993 49.539307 -199.51645 93.187725 254.94665 -326.78993 0 1362300 -326.79034 -326.79034 -3.1599085 2.2760085 -5.6868303 -6.0689038 -326.79034 0 1362400 -326.79036 -326.79036 1.5964694 0.25911708 7.1362152 -2.605924 -326.79036 0 1362500 -326.79036 -326.79036 -0.24647149 0.34131046 0.13997259 -1.2206975 -326.79036 0 1362600 -326.79036 -326.79036 -0.15690262 0.02235898 -1.0823487 0.58928184 -326.79036 0 1362700 -326.79036 -326.79036 0.028911506 0.045864208 0.034519139 0.0063511718 -326.79036 0 1362800 -326.79036 -326.79036 -0.0084787262 -0.029336354 0.0031416389 0.00075853623 -326.79036 0 1362856 -326.79036 -326.79036 -5.0581514e-05 -0.0010961453 -0.00010000041 0.0010444012 -326.79036 0 Loop time of 1.91802 on 1 procs for 589 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.789926724 -326.790362996 -326.790362996 Force two-norm initial, final = 0.429901 5.54675e-06 Force max component initial, final = 0.317891 1.36701e-06 Final line search alpha, max atom move = 1 1.36701e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5945 | 1.5945 | 1.5945 | 0.0 | 83.13 Neigh | 0.089708 | 0.089708 | 0.089708 | 0.0 | 4.68 Comm | 0.078032 | 0.078032 | 0.078032 | 0.0 | 4.07 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.06 Other | | 0.1544 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362856 -326.77082 -326.77082 17.514666 -110.56288 37.700755 125.40613 -326.77082 0 1362900 -326.77093 -326.77093 -1.7994989 -1.3537806 -0.24530492 -3.7994113 -326.77093 0 1363000 -326.77093 -326.77093 -0.05575063 -0.34464395 0.50409176 -0.3266997 -326.77093 0 1363100 -326.77093 -326.77093 0.0085152683 0.0034126863 0.0053020137 0.016831105 -326.77093 0 1363200 -326.77093 -326.77093 0.00066162316 0.00038000537 0.0009882699 0.0006165942 -326.77093 0 1363269 -326.77093 -326.77093 4.5551542e-08 9.7391109e-05 4.7513585e-05 -0.00014476804 -326.77093 0 Loop time of 1.3707 on 1 procs for 413 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.770824169 -326.770931231 -326.770931231 Force two-norm initial, final = 0.218336 2.36282e-07 Force max component initial, final = 0.156377 1.80514e-07 Final line search alpha, max atom move = 1 1.80514e-07 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1373 | 1.1373 | 1.1373 | 0.0 | 82.98 Neigh | 0.049455 | 0.049455 | 0.049455 | 0.0 | 3.61 Comm | 0.055695 | 0.055695 | 0.055695 | 0.0 | 4.06 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.06 Other | | 0.1272 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 18 Dangerous builds = 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 : 1363269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363269 -326.77058 -326.77058 36.333718 17.040407 46.758856 45.201892 -326.77058 0 1363300 -326.77058 -326.77058 -0.55548936 -2.9310104 -1.8767996 3.141342 -326.77058 0 1363400 -326.77058 -326.77058 -0.091881549 0.040547056 -0.25653227 -0.059659437 -326.77058 0 1363500 -326.77058 -326.77058 -0.021856477 -0.050790295 -0.02824873 0.013469595 -326.77058 0 1363525 -326.77058 -326.77058 0.0033373249 0.0069735265 0.0026530122 0.00038543601 -326.77058 0 Loop time of 2.12421 on 1 procs for 256 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.770575062 -326.770583745 -326.770583745 Force two-norm initial, final = 0.0846349 1.29269e-05 Force max component initial, final = 0.0583079 8.69623e-06 Final line search alpha, max atom move = 1 8.69623e-06 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8467 | 1.8467 | 1.8467 | 0.0 | 86.94 Neigh | 0.043712 | 0.043712 | 0.043712 | 0.0 | 2.06 Comm | 0.048511 | 0.048511 | 0.048511 | 0.0 | 2.28 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.02 Other | | 0.1847 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363525 -326.79018 -326.79018 53.075821 174.36305 21.696285 -36.83187 -326.79018 0 1363600 -326.79026 -326.79026 1.7438415 2.5594029 2.6122906 0.059830923 -326.79026 0 1363700 -326.79026 -326.79026 0.369822 1.2070581 1.5414023 -1.6389944 -326.79026 0 1363800 -326.79026 -326.79026 0.19128991 0.1453906 -0.22458232 0.65306146 -326.79026 0 1363900 -326.79026 -326.79026 0.0028859855 0.0013403565 0.0019181911 0.005399409 -326.79026 0 1363999 -326.79026 -326.79026 -7.9501283e-05 -0.00015135641 5.5084496e-05 -0.00014223194 -326.79026 0 Loop time of 3.89057 on 1 procs for 474 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.790184673 -326.790255813 -326.790255813 Force two-norm initial, final = 0.227972 2.7157e-07 Force max component initial, final = 0.217437 1.8874e-07 Final line search alpha, max atom move = 1 1.8874e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3829 | 3.3829 | 3.3829 | 0.0 | 86.95 Neigh | 0.064145 | 0.064145 | 0.064145 | 0.0 | 1.65 Comm | 0.10286 | 0.10286 | 0.10286 | 0.0 | 2.64 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.03 Other | | 0.3395 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 10 Dangerous builds = 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 : 1363999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363999 -326.82928 -326.82928 -48.480235 231.47666 -113.78548 -263.13188 -326.82928 0 1364000 -326.82933 -326.82933 44.024411 60.262358 1.6947342 70.11614 -326.82933 0 1364100 -326.82982 -326.82982 -0.27296468 4.1053453 -4.5967596 -0.32747979 -326.82982 0 1364200 -326.82982 -326.82982 -0.53576923 -2.3666574 5.5630568 -4.8037071 -326.82982 0 1364300 -326.82982 -326.82982 -0.27468994 -0.82409735 0.7154548 -0.71542727 -326.82982 0 1364400 -326.82982 -326.82982 -0.80434596 -1.2965978 0.26129517 -1.3777353 -326.82982 0 1364500 -326.82982 -326.82982 0.048294951 0.04302624 0.032135023 0.069723589 -326.82982 0 1364600 -326.82982 -326.82982 -0.00024553171 0.0023686537 -0.0014923841 -0.0016128647 -326.82982 0 1364655 -326.82982 -326.82982 1.3256278e-05 -0.00012932076 0.00017940169 -1.0312105e-05 -326.82982 0 Loop time of 5.59172 on 1 procs for 656 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.829278422 -326.829823705 -326.829823705 Force two-norm initial, final = 0.469678 2.91758e-07 Force max component initial, final = 0.328151 2.23735e-07 Final line search alpha, max atom move = 1 2.23735e-07 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6003 | 4.6003 | 4.6003 | 0.0 | 82.27 Neigh | 0.32081 | 0.32081 | 0.32081 | 0.0 | 5.74 Comm | 0.16686 | 0.16686 | 0.16686 | 0.0 | 2.98 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0013347 | 0.0013347 | 0.0013347 | 0.0 | 0.02 Other | | 0.5022 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364655 -326.88481 -326.88481 -160.29184 233.95716 -276.09788 -438.7348 -326.88481 0 1364700 -326.88593 -326.88593 -9.7083031 12.227723 -30.120663 -11.231969 -326.88593 0 1364800 -326.88601 -326.88601 0.98111867 0.39861665 0.44410653 2.1006328 -326.88601 0 1364900 -326.88601 -326.88601 0.7226737 -1.5333582 1.6303148 2.0710645 -326.88601 0 1365000 -326.88601 -326.88601 0.057551422 -0.27634405 -0.030037323 0.47903564 -326.88601 0 1365100 -326.88601 -326.88601 -0.011902874 -0.043948086 0.097144334 -0.088904872 -326.88601 0 1365200 -326.88601 -326.88601 5.4504489e-05 0.0017313944 -0.0058972794 0.0043293985 -326.88601 0 1365300 -326.88601 -326.88601 7.6750973e-07 -3.1904602e-05 8.6486656e-05 -5.2279525e-05 -326.88601 0 1365400 -326.88601 -326.88601 -2.330499e-08 6.8890793e-07 -1.1810639e-06 4.2224097e-07 -326.88601 0 1365441 -326.88601 -326.88601 -2.4465948e-09 -9.4252667e-09 1.4280345e-08 -1.2194863e-08 -326.88601 0 Loop time of 6.80241 on 1 procs for 786 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.884813699 -326.886011996 -326.886011996 Force two-norm initial, final = 0.723613 4.23319e-11 Force max component initial, final = 0.547112 1.78075e-11 Final line search alpha, max atom move = 1 1.78075e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6367 | 5.6367 | 5.6367 | 0.0 | 82.86 Neigh | 0.3832 | 0.3832 | 0.3832 | 0.0 | 5.63 Comm | 0.13336 | 0.13336 | 0.13336 | 0.0 | 1.96 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.0016561 | 0.0016561 | 0.0016561 | 0.0 | 0.02 Other | | 0.6472 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365441 -326.95252 -326.95252 -128.2156 313.05815 -236.52721 -461.17775 -326.95252 0 1365500 -326.95396 -326.95396 -11.964784 -10.079858 -18.696695 -7.117798 -326.95396 0 1365600 -326.95401 -326.95401 -1.8629681 0.48343785 -12.016728 5.944386 -326.95401 0 1365700 -326.95401 -326.95401 -0.065021838 -0.76447349 0.31401539 0.25539259 -326.95401 0 1365800 -326.95401 -326.95401 -0.017104028 0.038670375 0.12109355 -0.21107601 -326.95401 0 1365900 -326.95401 -326.95401 7.6337123e-05 -0.00054123279 0.0010759038 -0.00030565966 -326.95401 0 1366000 -326.95401 -326.95401 2.5389023e-06 0.00031090648 -0.00029287751 -1.0412264e-05 -326.95401 0 1366072 -326.95401 -326.95401 4.1148008e-08 -4.4226312e-07 -5.8344222e-07 1.1491494e-06 -326.95401 0 Loop time of 5.47026 on 1 procs for 631 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.952518005 -326.954012077 -326.954012077 Force two-norm initial, final = 0.772852 1.7338e-09 Force max component initial, final = 0.574999 1.43286e-09 Final line search alpha, max atom move = 1 1.43286e-09 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3159 | 4.3159 | 4.3159 | 0.0 | 78.90 Neigh | 0.34858 | 0.34858 | 0.34858 | 0.0 | 6.37 Comm | 0.28889 | 0.28889 | 0.28889 | 0.0 | 5.28 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.021686 | 0.021686 | 0.021686 | 0.0 | 0.40 Other | | 0.495 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366072 -327.02623 -327.02623 -136.82594 367.27589 -280.47321 -497.2805 -327.02623 0 1366100 -327.02785 -327.02785 1.9608449 8.4782562 5.9891823 -8.5849038 -327.02785 0 1366200 -327.02802 -327.02802 -2.2675344 -1.2207728 -3.0302461 -2.5515844 -327.02802 0 1366300 -327.02802 -327.02802 -0.87680268 -0.97435881 -0.14353988 -1.5125093 -327.02802 0 1366400 -327.02802 -327.02802 0.31022064 0.75980494 0.62758188 -0.45672491 -327.02802 0 1366500 -327.02802 -327.02802 0.0038168594 0.0029381009 0.013214442 -0.0047019648 -327.02802 0 1366545 -327.02802 -327.02802 -0.012106555 -0.034526063 -0.0042939887 0.0025003858 -327.02802 0 Loop time of 4.10459 on 1 procs for 473 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.026233803 -327.028021715 -327.028021715 Force two-norm initial, final = 0.865165 4.35902e-05 Force max component initial, final = 0.619923 4.30234e-05 Final line search alpha, max atom move = 1 4.30234e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.326 | 3.326 | 3.326 | 0.0 | 81.03 Neigh | 0.21021 | 0.21021 | 0.21021 | 0.0 | 5.12 Comm | 0.12235 | 0.12235 | 0.12235 | 0.0 | 2.98 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.02132 | 0.02132 | 0.02132 | 0.0 | 0.52 Other | | 0.4245 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366545 -327.09803 -327.09803 -114.657 424.94715 -291.81874 -477.09941 -327.09803 0 1366600 -327.09969 -327.09969 -1.8837072 4.2729913 -40.507061 30.582948 -327.09969 0 1366700 -327.09975 -327.09975 -1.3316149 -0.38537705 0.50056323 -4.110031 -327.09975 0 1366800 -327.09975 -327.09975 0.82191227 2.7471167 -1.7548155 1.4734356 -327.09975 0 1366900 -327.09975 -327.09975 0.11791778 0.23326157 0.10850716 0.011984605 -327.09975 0 1367000 -327.09975 -327.09975 0.10158267 0.038730454 0.11273116 0.15328639 -327.09975 0 1367100 -327.09975 -327.09975 0.068110359 -0.0092234723 0.16904916 0.044505384 -327.09975 0 1367116 -327.09975 -327.09975 0.01434065 -0.0035230173 0.016480636 0.030064331 -327.09975 0 Loop time of 4.9442 on 1 procs for 571 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.098030545 -327.099747679 -327.099747679 Force two-norm initial, final = 0.892675 6.03252e-05 Force max component initial, final = 0.594675 3.74772e-05 Final line search alpha, max atom move = 1 3.74772e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0846 | 4.0846 | 4.0846 | 0.0 | 82.61 Neigh | 0.2774 | 0.2774 | 0.2774 | 0.0 | 5.61 Comm | 0.23261 | 0.23261 | 0.23261 | 0.0 | 4.70 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.02 Other | | 0.3482 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 1367116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367116 -327.15924 -327.15924 -129.99171 380.62397 -316.00541 -454.5937 -327.15924 0 1367200 -327.16068 -327.16068 -17.18193 -13.259828 -29.774515 -8.5114472 -327.16068 0 1367300 -327.16069 -327.16069 -0.67026328 -0.64134408 -0.77524294 -0.59420283 -327.16069 0 1367400 -327.16069 -327.16069 0.087419654 -0.28473459 0.17803403 0.36895952 -327.16069 0 1367500 -327.16069 -327.16069 -0.055656696 0.21138015 -0.61857678 0.24022655 -327.16069 0 1367600 -327.16069 -327.16069 -0.0010673604 -0.00061357569 -0.00073073456 -0.0018577709 -327.16069 0 1367700 -327.16069 -327.16069 -0.00023927118 -0.00021282752 -4.8097648e-05 -0.00045688839 -327.16069 0 1367800 -327.16069 -327.16069 -4.3476321e-08 -1.2805844e-07 -8.0480761e-08 7.8110237e-08 -327.16069 0 1367881 -327.16069 -327.16069 -2.7034091e-07 -9.2596586e-08 -4.7372314e-07 -2.4470302e-07 -327.16069 0 Loop time of 6.417 on 1 procs for 765 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.159237206 -327.160686818 -327.160686818 Force two-norm initial, final = 0.851402 6.79436e-10 Force max component initial, final = 0.566552 5.90442e-10 Final line search alpha, max atom move = 1 5.90442e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4059 | 5.4059 | 5.4059 | 0.0 | 84.24 Neigh | 0.21197 | 0.21197 | 0.21197 | 0.0 | 3.30 Comm | 0.20752 | 0.20752 | 0.20752 | 0.0 | 3.23 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0015399 | 0.0015399 | 0.0015399 | 0.0 | 0.02 Other | | 0.5898 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 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 : 1367881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367881 -327.20083 -327.20083 -63.999196 412.46925 -327.88844 -276.57841 -327.20083 0 1367900 -327.20146 -327.20146 -5.1924785 -21.974442 18.636966 -12.239959 -327.20146 0 1368000 -327.20157 -327.20157 1.4413665 2.2903255 4.1395721 -2.105798 -327.20157 0 1368100 -327.20158 -327.20158 -1.2380702 -1.3390156 -0.56200571 -1.8131894 -327.20158 0 1368200 -327.20158 -327.20158 -0.029399452 0.23945457 0.48946491 -0.81711784 -327.20158 0 1368300 -327.20158 -327.20158 0.00068414209 -0.017543698 0.0094859297 0.010110194 -327.20158 0 1368400 -327.20158 -327.20158 0.00028589675 0.0023664731 0.00094305765 -0.0024518405 -327.20158 0 1368467 -327.20158 -327.20158 -5.6508001e-06 -9.4017812e-05 1.1477442e-05 6.5587969e-05 -327.20158 0 Loop time of 4.94735 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 = -327.200826965 -327.201579426 -327.201579426 Force two-norm initial, final = 0.748949 1.57211e-07 Force max component initial, final = 0.513982 1.17111e-07 Final line search alpha, max atom move = 1 1.17111e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3411 | 4.3411 | 4.3411 | 0.0 | 87.75 Neigh | 0.12887 | 0.12887 | 0.12887 | 0.0 | 2.60 Comm | 0.085429 | 0.085429 | 0.085429 | 0.0 | 1.73 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.017581 | 0.017581 | 0.017581 | 0.0 | 0.36 Other | | 0.3741 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 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 : 1368467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368467 -327.21304 -327.21304 -0.60474944 364.70298 -324.31577 -42.201454 -327.21304 0 1368500 -327.21319 -327.21319 -0.10110446 5.4975752 -0.99828954 -4.802599 -327.21319 0 1368600 -327.21319 -327.21319 0.16458354 -0.30580152 0.56815498 0.23139717 -327.21319 0 1368700 -327.21319 -327.21319 0.2074063 0.39784246 -0.49681811 0.72119455 -327.21319 0 1368800 -327.21319 -327.21319 -0.039631357 -0.077939972 0.14170442 -0.18265852 -327.21319 0 1368881 -327.21319 -327.21319 0.022365063 0.036130312 -5.6095039e-05 0.03102097 -327.21319 0 Loop time of 3.43587 on 1 procs for 414 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.213038672 -327.213191282 -327.213191282 Force two-norm initial, final = 0.611267 6.00094e-05 Force max component initial, final = 0.454429 4.50069e-05 Final line search alpha, max atom move = 1 4.50069e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0112 | 3.0112 | 3.0112 | 0.0 | 87.64 Neigh | 0.028644 | 0.028644 | 0.028644 | 0.0 | 0.83 Comm | 0.079916 | 0.079916 | 0.079916 | 0.0 | 2.33 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.03 Other | | 0.3151 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 12 Dangerous builds = 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 : 1368881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368881 -327.18843 -327.18843 23.549166 219.31358 -305.00221 156.33612 -327.18843 0 1368900 -327.18868 -327.18868 -0.50634087 -6.8280834 -11.292663 16.601724 -327.18868 0 1369000 -327.18871 -327.18871 0.042517127 0.32721385 -0.1509773 -0.048685171 -327.18871 0 1369100 -327.18871 -327.18871 -1.1655054 -1.8644818 -1.4816784 -0.15035606 -327.18871 0 1369200 -327.18871 -327.18871 -0.05241628 -0.043082311 -0.078835417 -0.035331111 -327.18871 0 1369300 -327.18871 -327.18871 -0.00080595119 0.010000536 -0.0093279437 -0.0030904461 -327.18871 0 1369400 -327.18871 -327.18871 -0.00011352006 -0.0001851385 -5.2460977e-05 -0.00010296071 -327.18871 0 1369475 -327.18871 -327.18871 3.921681e-07 -4.2808189e-07 1.0048785e-06 5.9970766e-07 -327.18871 0 Loop time of 5.06929 on 1 procs for 594 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.18843221 -327.188714458 -327.188714458 Force two-norm initial, final = 0.511301 3.39477e-09 Force max component initial, final = 0.38004 1.2524e-09 Final line search alpha, max atom move = 1 1.2524e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2304 | 4.2304 | 4.2304 | 0.0 | 83.45 Neigh | 0.17508 | 0.17508 | 0.17508 | 0.0 | 3.45 Comm | 0.2168 | 0.2168 | 0.2168 | 0.0 | 4.28 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0012379 | 0.0012379 | 0.0012379 | 0.0 | 0.02 Other | | 0.4455 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 46 Dangerous builds = 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 : 1369475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369475 -327.12243 -327.12243 142.0356 186.77949 -212.02204 451.34935 -327.12243 0 1369500 -327.12377 -327.12377 -6.3999802 1.7524324 -8.5097008 -12.442672 -327.12377 0 1369600 -327.12389 -327.12389 3.5535304 4.3330123 5.2291488 1.0984302 -327.12389 0 1369700 -327.12389 -327.12389 -0.02070202 -0.44393981 -0.45815288 0.83998662 -327.12389 0 1369800 -327.12389 -327.12389 -0.35290745 0.29784369 -0.19217388 -1.1643922 -327.12389 0 1369900 -327.12389 -327.12389 -0.073961777 0.08126723 -0.0034131568 -0.2997394 -327.12389 0 1370000 -327.12389 -327.12389 0.0046646796 -0.013882636 0.046935749 -0.019059074 -327.12389 0 1370093 -327.12389 -327.12389 -0.00080923228 -0.0010971372 -0.00040840205 -0.00092215757 -327.12389 0 Loop time of 5.31388 on 1 procs for 618 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.122434755 -327.123892998 -327.123892998 Force two-norm initial, final = 0.68462 3.01407e-06 Force max component initial, final = 0.562406 1.36717e-06 Final line search alpha, max atom move = 1 1.36717e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4685 | 4.4685 | 4.4685 | 0.0 | 84.09 Neigh | 0.27889 | 0.27889 | 0.27889 | 0.0 | 5.25 Comm | 0.1328 | 0.1328 | 0.1328 | 0.0 | 2.50 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0012906 | 0.0012906 | 0.0012906 | 0.0 | 0.02 Other | | 0.4322 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370093 -327.01848 -327.01848 189.01079 83.141065 -230.82256 714.71387 -327.01848 0 1370100 -327.02075 -327.02075 -79.72756 -13.310044 -175.81514 -50.057491 -327.02075 0 1370200 -327.02186 -327.02186 -7.3623015 -26.198694 17.28981 -13.178021 -327.02186 0 1370300 -327.0219 -327.0219 6.1606006 2.7462947 4.9782613 10.757246 -327.0219 0 1370400 -327.02191 -327.02191 -0.96189187 -2.5527456 2.7773359 -3.1102659 -327.02191 0 1370500 -327.02191 -327.02191 0.43715211 0.50951822 0.17941078 0.62252734 -327.02191 0 1370600 -327.02191 -327.02191 0.15236613 0.013779737 0.41221829 0.031100352 -327.02191 0 1370700 -327.02191 -327.02191 0.0029090152 0.0033079644 0.0023156164 0.0031034649 -327.02191 0 1370800 -327.02191 -327.02191 -0.00019713693 -0.00039316591 -3.1921475e-05 -0.00016632339 -327.02191 0 1370824 -327.02191 -327.02191 2.9396935e-06 -2.1057998e-06 1.5640181e-05 -4.7153005e-06 -327.02191 0 Loop time of 6.68671 on 1 procs for 731 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.018479208 -327.021908593 -327.021908593 Force two-norm initial, final = 0.977541 4.76348e-07 Force max component initial, final = 0.890701 1.04081e-07 Final line search alpha, max atom move = 1 1.04081e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2012 | 5.2012 | 5.2012 | 0.0 | 77.78 Neigh | 0.68365 | 0.68365 | 0.68365 | 0.0 | 10.22 Comm | 0.25844 | 0.25844 | 0.25844 | 0.0 | 3.87 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.017771 | 0.017771 | 0.017771 | 0.0 | 0.27 Other | | 0.5254 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 160 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370824 -326.88451 -326.88451 242.09974 -20.96216 -197.48033 944.74171 -326.88451 0 1370900 -326.89043 -326.89043 5.0933257 5.5067652 6.1426047 3.630607 -326.89043 0 1371000 -326.89057 -326.89057 0.679699 0.709693 -1.4209781 2.7503822 -326.89057 0 1371100 -326.89058 -326.89058 -0.14357492 0.11749235 -0.27111336 -0.27710376 -326.89058 0 1371200 -326.89058 -326.89058 0.053439385 0.13372378 0.031737258 -0.0051428861 -326.89058 0 1371300 -326.89058 -326.89058 -0.00096417883 0.00026288897 -0.00196399 -0.0011914355 -326.89058 0 1371367 -326.89058 -326.89058 1.5432107e-05 0.00015579462 -0.000181546 7.2047697e-05 -326.89058 0 Loop time of 4.90393 on 1 procs for 543 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.884514202 -326.890577038 -326.890577038 Force two-norm initial, final = 1.25097 3.6718e-07 Force max component initial, final = 1.1776 2.26377e-07 Final line search alpha, max atom move = 1 2.26377e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9866 | 3.9866 | 3.9866 | 0.0 | 81.29 Neigh | 0.43134 | 0.43134 | 0.43134 | 0.0 | 8.80 Comm | 0.16867 | 0.16867 | 0.16867 | 0.0 | 3.44 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.02 Other | | 0.316 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 103 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371367 -326.73338 -326.73338 224.7554 -196.91149 -177.56273 1048.7404 -326.73338 0 1371400 -326.74023 -326.74023 -10.934745 -32.986299 -7.5475919 7.7296564 -326.74023 0 1371500 -326.74076 -326.74076 6.5581741 4.834254 7.8960849 6.9441833 -326.74076 0 1371600 -326.74076 -326.74076 -3.2698052 -6.4001476 -0.81850923 -2.5907588 -326.74076 0 1371700 -326.74076 -326.74076 -0.25911921 0.012570813 -0.62316367 -0.16676477 -326.74076 0 1371800 -326.74076 -326.74076 -0.026611904 -0.084285688 0.073772783 -0.069322806 -326.74076 0 1371900 -326.74076 -326.74076 -0.022239462 0.02816941 0.010990578 -0.10587837 -326.74076 0 1372000 -326.74076 -326.74076 0.023491503 0.024342345 0.00023464501 0.045897519 -326.74076 0 1372100 -326.74076 -326.74076 0.010340255 0.010605455 0.0092772771 0.011138034 -326.74076 0 1372200 -326.74076 -326.74076 4.0000512e-05 5.0617021e-05 3.1848408e-05 3.7536108e-05 -326.74076 0 1372296 -326.74076 -326.74076 2.9130023e-06 2.5245371e-06 3.0403792e-06 3.1740907e-06 -326.74076 0 Loop time of 7.99831 on 1 procs for 929 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.733382344 -326.740762939 -326.740762939 Force two-norm initial, final = 1.40398 6.33297e-09 Force max component initial, final = 1.30763 3.95689e-09 Final line search alpha, max atom move = 1 3.95689e-09 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.792 | 6.792 | 6.792 | 0.0 | 84.92 Neigh | 0.34114 | 0.34114 | 0.34114 | 0.0 | 4.27 Comm | 0.21792 | 0.21792 | 0.21792 | 0.0 | 2.72 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.022323 | 0.022323 | 0.022323 | 0.0 | 0.28 Other | | 0.6246 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372296 -326.57498 -326.57498 189.47948 -337.23428 -176.42984 1082.1026 -326.57498 0 1372300 -326.58017 -326.58017 360.95492 631.98468 -112.45129 563.33138 -326.58017 0 1372400 -326.58296 -326.58296 -3.603496 -6.1766931 -5.7467309 1.1129361 -326.58296 0 1372500 -326.58299 -326.58299 -0.93453272 11.541216 -7.7253703 -6.619444 -326.58299 0 1372600 -326.583 -326.583 2.2799045 2.921057 1.8950146 2.023642 -326.583 0 1372700 -326.583 -326.583 -0.01117588 0.025261846 -0.015179536 -0.04360995 -326.583 0 1372793 -326.583 -326.583 0.016126843 0.053974877 -0.0036958324 -0.0018985161 -326.583 0 Loop time of 4.48388 on 1 procs for 497 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.574980778 -326.582996571 -326.582996571 Force two-norm initial, final = 1.48864 7.02743e-05 Force max component initial, final = 1.34962 6.73543e-05 Final line search alpha, max atom move = 1 6.73543e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5298 | 3.5298 | 3.5298 | 0.0 | 78.72 Neigh | 0.4309 | 0.4309 | 0.4309 | 0.0 | 9.61 Comm | 0.16217 | 0.16217 | 0.16217 | 0.0 | 3.62 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.02144 | 0.02144 | 0.02144 | 0.0 | 0.48 Other | | 0.3394 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 96 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372793 -326.41695 -326.41695 175.99647 -348.71925 -184.02169 1060.7303 -326.41695 0 1372800 -326.42256 -326.42256 135.82646 36.070828 -57.303694 428.71223 -326.42256 0 1372900 -326.42483 -326.42483 -0.71419872 7.7487394 -0.87375769 -9.0175779 -326.42483 0 1373000 -326.42487 -326.42487 -1.6105516 -1.2532482 -0.64697505 -2.9314315 -326.42487 0 1373100 -326.42487 -326.42487 -0.39146162 -0.2778169 -2.3742658 1.4776979 -326.42487 0 1373200 -326.42487 -326.42487 0.02545594 -0.053076095 -0.45287877 0.58232268 -326.42487 0 1373300 -326.42487 -326.42487 0.41368247 0.31416385 0.0043896844 0.92249386 -326.42487 0 1373400 -326.42487 -326.42487 -0.076185444 -0.041833794 0.075291154 -0.26201369 -326.42487 0 1373500 -326.42487 -326.42487 0.0013708518 -0.080983495 0.032500336 0.052595714 -326.42487 0 1373600 -326.42487 -326.42487 0.027688074 0.007289716 0.014170871 0.061603634 -326.42487 0 1373700 -326.42487 -326.42487 0.043099147 0.032369394 0.053938778 0.042989269 -326.42487 0 1373800 -326.42487 -326.42487 0.012024444 0.0090794936 0.026127201 0.00086663735 -326.42487 0 1373899 -326.42487 -326.42487 -0.0014463199 0.0030252951 -0.0044189775 -0.0029452771 -326.42487 0 Loop time of 9.42329 on 1 procs for 1106 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.416947349 -326.424874496 -326.424874496 Force two-norm initial, final = 1.47098 7.84754e-06 Force max component initial, final = 1.32336 5.51444e-06 Final line search alpha, max atom move = 1 5.51444e-06 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9325 | 7.9325 | 7.9325 | 0.0 | 84.18 Neigh | 0.31744 | 0.31744 | 0.31744 | 0.0 | 3.37 Comm | 0.35994 | 0.35994 | 0.35994 | 0.0 | 3.82 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.00 Modify | 0.043092 | 0.043092 | 0.043092 | 0.0 | 0.46 Other | | 0.7699 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 91 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373899 -326.2659 -326.2659 201.37221 -325.01702 -145.38409 1074.5177 -326.2659 0 1373900 -326.26638 -326.26638 -151.59603 -160.46037 -108.62797 -185.69975 -326.26638 0 1374000 -326.27334 -326.27334 21.530737 67.184695 6.0213275 -8.6138105 -326.27334 0 1374100 -326.2734 -326.2734 -1.9583092 -2.5948167 -1.7938712 -1.4862398 -326.2734 0 1374200 -326.2734 -326.2734 -0.70801678 -0.53114146 -0.41026489 -1.182644 -326.2734 0 1374300 -326.2734 -326.2734 0.089478618 0.14748861 0.07141737 0.049529873 -326.2734 0 1374400 -326.2734 -326.2734 -0.022113105 -0.00068953483 -0.028637579 -0.037012201 -326.2734 0 1374500 -326.2734 -326.2734 0.012157736 0.0092880536 0.016697409 0.010487744 -326.2734 0 1374600 -326.2734 -326.2734 -0.001344295 -0.0020553238 -0.0026315063 0.00065394502 -326.2734 0 1374700 -326.2734 -326.2734 5.8808007e-08 -1.598037e-06 -1.4862577e-07 1.9230867e-06 -326.2734 0 1374765 -326.2734 -326.2734 6.8002817e-08 4.5141665e-08 -1.1292829e-07 2.7179508e-07 -326.2734 0 Loop time of 7.4976 on 1 procs for 866 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.265895833 -326.273404903 -326.273404903 Force two-norm initial, final = 1.46831 3.79226e-10 Force max component initial, final = 1.34096 3.39143e-10 Final line search alpha, max atom move = 1 3.39143e-10 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1747 | 6.1747 | 6.1747 | 0.0 | 82.36 Neigh | 0.35872 | 0.35872 | 0.35872 | 0.0 | 4.78 Comm | 0.26449 | 0.26449 | 0.26449 | 0.0 | 3.53 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0017879 | 0.0017879 | 0.0017879 | 0.0 | 0.02 Other | | 0.6976 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374765 -326.12824 -326.12824 164.1753 -349.77385 -137.48755 979.7873 -326.12824 0 1374800 -326.13397 -326.13397 -29.381203 -42.359472 -11.492996 -34.291142 -326.13397 0 1374900 -326.1344 -326.1344 0.85996412 -0.92145651 12.649637 -9.148288 -326.1344 0 1375000 -326.1344 -326.1344 -1.9956714 -1.9773538 -1.208597 -2.8010633 -326.1344 0 1375100 -326.1344 -326.1344 1.1262084 0.84966556 1.4499366 1.079023 -326.1344 0 1375200 -326.1344 -326.1344 0.00057880803 0.0011337253 0.0012358984 -0.00063319962 -326.1344 0 1375278 -326.1344 -326.1344 2.4701421e-05 5.8150777e-05 -4.3259803e-05 5.9213289e-05 -326.1344 0 Loop time of 4.55119 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.128236962 -326.134403025 -326.134403025 Force two-norm initial, final = 1.35958 3.82116e-07 Force max component initial, final = 1.22314 7.65607e-08 Final line search alpha, max atom move = 1 7.65607e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.604 | 3.604 | 3.604 | 0.0 | 79.19 Neigh | 0.3848 | 0.3848 | 0.3848 | 0.0 | 8.45 Comm | 0.16222 | 0.16222 | 0.16222 | 0.0 | 3.56 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.02 Other | | 0.3989 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 83 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375278 -326.00799 -326.00799 167.87942 -323.5977 -79.910642 907.1466 -326.00799 0 1375300 -326.01243 -326.01243 -11.370709 -90.238142 -96.34783 152.47384 -326.01243 0 1375400 -326.01289 -326.01289 -8.5657015 11.473215 -4.8008558 -32.369463 -326.01289 0 1375500 -326.01294 -326.01294 8.3135756 2.3733133 11.077482 11.489932 -326.01294 0 1375600 -326.01294 -326.01294 0.49647625 0.95050583 0.49894669 0.039976224 -326.01294 0 1375700 -326.01294 -326.01294 -1.0399874 0.043415999 -2.6099081 -0.55346995 -326.01294 0 1375781 -326.01294 -326.01294 0.013945468 -0.00048105257 0.013477344 0.028840112 -326.01294 0 Loop time of 4.75756 on 1 procs for 503 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 = -326.00798738 -326.01293777 -326.01293777 Force two-norm initial, final = 1.24905 5.45431e-05 Force max component initial, final = 1.13276 3.6009e-05 Final line search alpha, max atom move = 1 3.6009e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4777 | 3.4777 | 3.4777 | 0.0 | 73.10 Neigh | 0.59767 | 0.59767 | 0.59767 | 0.0 | 12.56 Comm | 0.25957 | 0.25957 | 0.25957 | 0.0 | 5.46 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.02 Other | | 0.4214 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 148 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375781 -325.90772 -325.90772 149.99501 -251.85572 -60.069814 761.91057 -325.90772 0 1375800 -325.91076 -325.91076 -16.251478 -39.131111 -52.077213 42.453891 -325.91076 0 1375900 -325.91117 -325.91117 0.27287982 -0.63690987 2.0241395 -0.5685902 -325.91117 0 1376000 -325.91117 -325.91117 -0.094822474 0.52388956 -1.5441616 0.73580461 -325.91117 0 1376100 -325.91117 -325.91117 -0.17569817 -0.34112968 -0.12063821 -0.06532662 -325.91117 0 1376200 -325.91117 -325.91117 0.0067878927 0.011762964 0.01057187 -0.0019711566 -325.91117 0 1376300 -325.91117 -325.91117 0.0078063786 -0.0027720478 0.013335846 0.012855338 -325.91117 0 1376400 -325.91117 -325.91117 2.0648432e-05 -2.2838783e-05 3.9500911e-05 4.5283168e-05 -325.91117 0 1376500 -325.91117 -325.91117 7.1996364e-09 3.9787532e-06 -4.3162438e-06 3.5908947e-07 -325.91117 0 1376545 -325.91117 -325.91117 -1.2787257e-08 2.8765381e-07 -5.8141004e-07 2.5539445e-07 -325.91117 0 Loop time of 6.52692 on 1 procs for 764 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.907720327 -325.911169717 -325.911169717 Force two-norm initial, final = 1.04081 9.92602e-10 Force max component initial, final = 0.951659 7.26343e-10 Final line search alpha, max atom move = 1 7.26343e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4416 | 5.4416 | 5.4416 | 0.0 | 83.37 Neigh | 0.22311 | 0.22311 | 0.22311 | 0.0 | 3.42 Comm | 0.29094 | 0.29094 | 0.29094 | 0.0 | 4.46 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0015972 | 0.0015972 | 0.0015972 | 0.0 | 0.02 Other | | 0.5694 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 68 Dangerous builds = 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 : 1376545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376545 -325.82889 -325.82889 77.386557 -229.17236 -76.378071 537.7101 -325.82889 0 1376600 -325.83074 -325.83074 -2.0613554 5.2257522 2.4561091 -13.865928 -325.83074 0 1376700 -325.83077 -325.83077 0.096944103 -0.036179792 1.5728455 -1.2458334 -325.83077 0 1376800 -325.83077 -325.83077 -0.063619902 -0.018564246 0.018247847 -0.19054331 -325.83077 0 1376900 -325.83077 -325.83077 0.13189772 0.12283237 0.14259917 0.13026163 -325.83077 0 1377000 -325.83077 -325.83077 5.748236e-05 -0.00013420905 0.00059100034 -0.00028434421 -325.83077 0 1377100 -325.83077 -325.83077 1.2982041e-07 -1.0389729e-06 3.7293316e-06 -2.3008974e-06 -325.83077 0 1377200 -325.83077 -325.83077 -2.7140393e-09 -2.1492245e-09 2.3704515e-09 -8.3633448e-09 -325.83077 0 1377295 -325.83077 -325.83077 -2.9230053e-09 -6.2219119e-09 -1.5017525e-08 1.2470421e-08 -325.83077 0 Loop time of 6.34255 on 1 procs for 750 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.828886363 -325.830772387 -325.830772387 Force two-norm initial, final = 0.764924 2.84113e-11 Force max component initial, final = 0.671788 1.87642e-11 Final line search alpha, max atom move = 1 1.87642e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3341 | 5.3341 | 5.3341 | 0.0 | 84.10 Neigh | 0.21061 | 0.21061 | 0.21061 | 0.0 | 3.32 Comm | 0.15437 | 0.15437 | 0.15437 | 0.0 | 2.43 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0015566 | 0.0015566 | 0.0015566 | 0.0 | 0.02 Other | | 0.6416 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377295 -325.77249 -325.77249 69.363133 -170.72815 -28.145493 406.96304 -325.77249 0 1377300 -325.77323 -325.77323 -44.017458 19.396751 -112.9805 -38.468625 -325.77323 0 1377400 -325.77362 -325.77362 0.55464393 0.606681 -0.15500915 1.21226 -325.77362 0 1377500 -325.77363 -325.77363 -0.018046443 -0.12900325 1.1291051 -1.0542412 -325.77363 0 1377600 -325.77363 -325.77363 0.39154815 0.20042542 0.26552784 0.70869119 -325.77363 0 1377700 -325.77363 -325.77363 0.046431958 0.059355629 -0.061040243 0.14098049 -325.77363 0 1377800 -325.77363 -325.77363 0.00018031781 0.00036958448 0.00042590605 -0.0002545371 -325.77363 0 1377890 -325.77363 -325.77363 2.3753679e-05 7.9139368e-05 -0.00010211801 9.4239678e-05 -325.77363 0 Loop time of 5.09602 on 1 procs for 595 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.772492038 -325.773626392 -325.773626392 Force two-norm initial, final = 0.572421 2.00683e-07 Force max component initial, final = 0.508504 1.27611e-07 Final line search alpha, max atom move = 1 1.27611e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.077 | 4.077 | 4.077 | 0.0 | 80.00 Neigh | 0.26057 | 0.26057 | 0.26057 | 0.0 | 5.11 Comm | 0.17227 | 0.17227 | 0.17227 | 0.0 | 3.38 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0012372 | 0.0012372 | 0.0012372 | 0.0 | 0.02 Other | | 0.5847 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 51 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377890 -325.74004 -325.74004 25.760742 -110.7409 -27.040687 215.06381 -325.74004 0 1377900 -325.74031 -325.74031 6.4666174 11.100818 1.7667725 6.5322615 -325.74031 0 1378000 -325.74036 -325.74036 -0.14763435 -0.088389873 -0.13276169 -0.22175148 -325.74036 0 1378100 -325.74036 -325.74036 -0.0078819603 0.051687547 -0.10758131 0.032247877 -325.74036 0 1378200 -325.74036 -325.74036 -0.0036620248 -0.0020803368 -0.0043374505 -0.004568287 -325.74036 0 1378217 -325.74036 -325.74036 0.0077064033 -0.00079179309 0.023175303 0.00073569975 -325.74036 0 Loop time of 2.8066 on 1 procs for 327 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.740035168 -325.740357592 -325.740357592 Force two-norm initial, final = 0.316151 2.98354e-05 Force max component initial, final = 0.268762 2.89629e-05 Final line search alpha, max atom move = 1 2.89629e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3201 | 2.3201 | 2.3201 | 0.0 | 82.67 Neigh | 0.15306 | 0.15306 | 0.15306 | 0.0 | 5.45 Comm | 0.077056 | 0.077056 | 0.077056 | 0.0 | 2.75 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.00 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.02 Other | | 0.2556 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378217 -325.7307 -325.7307 17.176145 -22.319176 -3.6451429 77.492755 -325.7307 0 1378300 -325.73075 -325.73075 -0.11824774 -0.13113971 -0.090139518 -0.13346397 -325.73075 0 1378400 -325.73075 -325.73075 -0.30287574 -0.51039576 -0.27153635 -0.12669512 -325.73075 0 1378500 -325.73075 -325.73075 -0.67698426 -1.317275 -0.58728029 -0.12639747 -325.73075 0 1378600 -325.73075 -325.73075 -0.36753244 -0.36962843 -0.29979723 -0.43317165 -325.73075 0 1378700 -325.73075 -325.73075 -0.0079279792 -0.0095369115 -0.0064701461 -0.00777688 -325.73075 0 1378800 -325.73075 -325.73075 -5.6174841e-06 -0.00030670384 0.00034526985 -5.5418458e-05 -325.73075 0 1378900 -325.73075 -325.73075 1.246156e-05 2.8749265e-05 -8.4898031e-06 1.7125219e-05 -325.73075 0 1379000 -325.73075 -325.73075 1.0131544e-08 -3.8964171e-08 -1.0020641e-07 1.6956521e-07 -325.73075 0 1379021 -325.73075 -325.73075 3.2575841e-08 5.9506953e-08 6.6991045e-09 3.1521466e-08 -325.73075 0 Loop time of 6.6063 on 1 procs for 804 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 = -325.730698562 -325.730747425 -325.730747425 Force two-norm initial, final = 0.10569 8.50907e-11 Force max component initial, final = 0.0968464 7.43711e-11 Final line search alpha, max atom move = 1 7.43711e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6254 | 5.6254 | 5.6254 | 0.0 | 85.15 Neigh | 0.049192 | 0.049192 | 0.049192 | 0.0 | 0.74 Comm | 0.36637 | 0.36637 | 0.36637 | 0.0 | 5.55 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.022007 | 0.022007 | 0.022007 | 0.0 | 0.33 Other | | 0.543 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1379021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379021 -325.74468 -325.74468 -24.743017 39.526351 -2.2156557 -111.53975 -325.74468 0 1379100 -325.74476 -325.74476 0.11804331 -2.6805192 0.70944271 2.3252065 -325.74476 0 1379200 -325.74476 -325.74476 -0.095498321 0.91658793 -0.50132732 -0.70175557 -325.74476 0 1379300 -325.74476 -325.74476 -0.23612834 0.10717258 -0.94840038 0.1328428 -325.74476 0 1379400 -325.74476 -325.74476 0.058033978 0.17331513 0.22765161 -0.2268648 -325.74476 0 1379500 -325.74476 -325.74476 8.7394774e-06 -0.0006545197 0.00094800494 -0.00026726681 -325.74476 0 1379600 -325.74476 -325.74476 -1.0827714e-05 -2.7096822e-06 -2.0290709e-06 -2.7744389e-05 -325.74476 0 1379700 -325.74476 -325.74476 -4.0473879e-09 -9.9696747e-08 -7.0274984e-08 1.5782957e-07 -325.74476 0 1379800 -325.74476 -325.74476 -2.0400842e-09 -1.08712e-09 -4.5479382e-09 -4.8519443e-10 -325.74476 0 1379857 -325.74476 -325.74476 2.6984085e-09 -2.0917641e-10 4.8052373e-11 8.2563497e-09 -325.74476 0 Loop time of 7.00262 on 1 procs for 836 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.74467736 -325.744762319 -325.744762319 Force two-norm initial, final = 0.15352 1.05345e-11 Force max component initial, final = 0.1394 1.03187e-11 Final line search alpha, max atom move = 1 1.03187e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.891 | 5.891 | 5.891 | 0.0 | 84.13 Neigh | 0.15999 | 0.15999 | 0.15999 | 0.0 | 2.28 Comm | 0.29191 | 0.29191 | 0.29191 | 0.0 | 4.17 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0017316 | 0.0017316 | 0.0017316 | 0.0 | 0.02 Other | | 0.6577 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 36 Dangerous builds = 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 : 1379857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379857 -325.78175 -325.78175 -65.679487 99.396998 -0.43758521 -295.99787 -325.78175 0 1379900 -325.78224 -325.78224 -0.55934956 -12.208537 -13.747369 24.277857 -325.78224 0 1380000 -325.78226 -325.78226 1.1916059 -0.56855208 5.5125632 -1.3691934 -325.78226 0 1380100 -325.78226 -325.78226 -0.21768118 -0.31574415 -0.26514748 -0.072151896 -325.78226 0 1380200 -325.78226 -325.78226 -0.011173827 -0.20169778 0.10199831 0.066177984 -325.78226 0 1380300 -325.78226 -325.78226 0.001120882 0.00024269495 0.0031141122 5.8388692e-06 -325.78226 0 1380400 -325.78226 -325.78226 0.00070582684 0.00056701357 0.00066462583 0.00088584112 -325.78226 0 1380500 -325.78226 -325.78226 0.00018521056 0.00055317422 0.00036235575 -0.00035989829 -325.78226 0 1380555 -325.78226 -325.78226 -9.465645e-05 -0.00010043253 -0.00011822865 -6.5308173e-05 -325.78226 0 Loop time of 5.94438 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 = -325.781753629 -325.78226403 -325.78226403 Force two-norm initial, final = 0.402893 2.1265e-07 Force max component initial, final = 0.369918 1.47744e-07 Final line search alpha, max atom move = 1 1.47744e-07 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8965 | 4.8965 | 4.8965 | 0.0 | 82.37 Neigh | 0.27087 | 0.27087 | 0.27087 | 0.0 | 4.56 Comm | 0.19713 | 0.19713 | 0.19713 | 0.0 | 3.32 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.021839 | 0.021839 | 0.021839 | 0.0 | 0.37 Other | | 0.5578 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 54 Dangerous builds = 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 : 1380555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380555 -325.84227 -325.84227 -72.797818 196.1429 8.5759252 -423.11227 -325.84227 0 1380600 -325.84337 -325.84337 -16.751244 -42.260292 -8.7394781 0.74603893 -325.84337 0 1380700 -325.84342 -325.84342 0.17388014 0.21422375 -0.23331847 0.54073514 -325.84342 0 1380800 -325.84342 -325.84342 -0.23112484 -0.63534683 0.12134843 -0.17937614 -325.84342 0 1380900 -325.84342 -325.84342 -0.10952921 0.03634062 -0.37707567 0.012147417 -325.84342 0 1381000 -325.84342 -325.84342 -0.0048773464 -0.03899399 0.0072661153 0.017095835 -325.84342 0 1381100 -325.84342 -325.84342 -0.00065265847 -0.00040526669 -0.00011781222 -0.0014348965 -325.84342 0 1381200 -325.84342 -325.84342 2.668417e-05 4.3573184e-05 2.5577387e-05 1.090194e-05 -325.84342 0 1381291 -325.84342 -325.84342 -3.237027e-05 -1.1936378e-05 -1.4389998e-05 -7.0784435e-05 -325.84342 0 Loop time of 6.3043 on 1 procs for 736 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.842268684 -325.843420298 -325.843420298 Force two-norm initial, final = 0.603012 9.16168e-08 Force max component initial, final = 0.528727 8.8458e-08 Final line search alpha, max atom move = 1 8.8458e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3066 | 5.3066 | 5.3066 | 0.0 | 84.17 Neigh | 0.20434 | 0.20434 | 0.20434 | 0.0 | 3.24 Comm | 0.25709 | 0.25709 | 0.25709 | 0.0 | 4.08 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.0015583 | 0.0015583 | 0.0015583 | 0.0 | 0.02 Other | | 0.5345 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 70 Dangerous builds = 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 : 1381291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381291 -325.92537 -325.92537 -111.51001 244.42557 12.251396 -591.207 -325.92537 0 1381300 -325.92695 -325.92695 -112.56736 -5.7211707 -203.28042 -128.7005 -325.92695 0 1381400 -325.9276 -325.9276 -1.248922 -5.4083796 -3.7120409 5.3736546 -325.9276 0 1381500 -325.9276 -325.9276 0.086838761 0.054190931 0.051664252 0.1546611 -325.9276 0 1381600 -325.9276 -325.9276 0.15397199 0.35443621 0.23429009 -0.12681033 -325.9276 0 1381700 -325.9276 -325.9276 -0.047129631 -0.16668861 0.10926625 -0.083966537 -325.9276 0 1381771 -325.9276 -325.9276 0.0021274123 0.0020176032 0.0028083868 0.0015562469 -325.9276 0 Loop time of 4.23701 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 = -325.925368434 -325.927604897 -325.927604897 Force two-norm initial, final = 0.826905 7.69283e-06 Force max component initial, final = 0.738695 3.50859e-06 Final line search alpha, max atom move = 1 3.50859e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5131 | 3.5131 | 3.5131 | 0.0 | 82.91 Neigh | 0.23312 | 0.23312 | 0.23312 | 0.0 | 5.50 Comm | 0.1076 | 0.1076 | 0.1076 | 0.0 | 2.54 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.02 Other | | 0.382 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381771 -326.0298 -326.0298 -146.5193 289.48388 14.053207 -743.09499 -326.0298 0 1381800 -326.03305 -326.03305 20.101555 -17.376695 65.913741 11.76762 -326.03305 0 1381900 -326.03335 -326.03335 -4.3563008 -3.8702945 -1.907599 -7.2910089 -326.03335 0 1382000 -326.03336 -326.03336 0.85536 1.5936181 0.80896592 0.16349594 -326.03336 0 1382100 -326.03336 -326.03336 0.18139566 0.27301186 0.10553777 0.16563736 -326.03336 0 1382190 -326.03336 -326.03336 -0.00088854016 -0.044127219 0.0022269891 0.039234609 -326.03336 0 Loop time of 3.78469 on 1 procs for 419 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.02980417 -326.033356079 -326.033356079 Force two-norm initial, final = 1.03034 7.40893e-05 Force max component initial, final = 0.928315 5.51048e-05 Final line search alpha, max atom move = 1 5.51048e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7745 | 2.7745 | 2.7745 | 0.0 | 73.31 Neigh | 0.47654 | 0.47654 | 0.47654 | 0.0 | 12.59 Comm | 0.19936 | 0.19936 | 0.19936 | 0.0 | 5.27 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.02 Other | | 0.3333 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382190 -326.15446 -326.15446 -144.81488 383.20414 44.411854 -862.06064 -326.15446 0 1382200 -326.15788 -326.15788 98.288032 212.18298 -210.89344 293.57456 -326.15788 0 1382300 -326.15918 -326.15918 -6.4567587 14.554811 -9.3863606 -24.538727 -326.15918 0 1382400 -326.15922 -326.15922 4.5939269 3.3672846 10.462014 -0.047517793 -326.15922 0 1382500 -326.15923 -326.15923 2.3346106 1.8861266 3.2526717 1.8650335 -326.15923 0 1382600 -326.15923 -326.15923 0.10323142 0.069004615 -0.052477216 0.29316687 -326.15923 0 1382700 -326.15923 -326.15923 -0.055811605 -0.11150096 -0.090089365 0.034155507 -326.15923 0 1382800 -326.15923 -326.15923 -0.18764738 -0.0066334873 -0.22013328 -0.33617536 -326.15923 0 1382877 -326.15923 -326.15923 0.0079656534 0.0061590968 0.0034974601 0.014240403 -326.15923 0 Loop time of 2.3603 on 1 procs for 687 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.154463941 -326.159233539 -326.159233539 Force two-norm initial, final = 1.21805 2.6173e-05 Force max component initial, final = 1.07666 1.7788e-05 Final line search alpha, max atom move = 1 1.7788e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6977 | 1.6977 | 1.6977 | 0.0 | 71.93 Neigh | 0.3829 | 0.3829 | 0.3829 | 0.0 | 16.22 Comm | 0.074637 | 0.074637 | 0.074637 | 0.0 | 3.16 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0013311 | 0.0013311 | 0.0013311 | 0.0 | 0.06 Other | | 0.2035 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 140 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382877 -326.29609 -326.29609 -204.76648 330.11769 34.168133 -978.58525 -326.29609 0 1382900 -326.30147 -326.30147 -206.45076 -93.748973 -213.06879 -312.53451 -326.30147 0 1383000 -326.30233 -326.30233 19.741432 37.433901 -7.6985395 29.488936 -326.30233 0 1383100 -326.30235 -326.30235 -5.4659937 -9.1519712 -6.932953 -0.3130568 -326.30235 0 1383200 -326.30235 -326.30235 -1.2518728 -0.5814379 0.64350912 -3.8176895 -326.30235 0 1383300 -326.30235 -326.30235 -0.14028341 -0.41034855 -0.091931799 0.081430133 -326.30235 0 1383400 -326.30235 -326.30235 -0.014948593 0.026709741 -0.31686379 0.24530827 -326.30235 0 1383500 -326.30235 -326.30235 -0.075404616 -0.037814898 -0.01586758 -0.17253137 -326.30235 0 1383600 -326.30235 -326.30235 0.025488712 0.022606685 0.038997114 0.014862338 -326.30235 0 1383700 -326.30235 -326.30235 -0.0064111982 -0.0043600214 -0.0079208069 -0.0069527662 -326.30235 0 1383764 -326.30235 -326.30235 -0.00012117698 -0.00042088677 -0.0014038118 0.0014611676 -326.30235 0 Loop time of 1.29144 on 1 procs for 887 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.296092432 -326.302354641 -326.302354641 Force two-norm initial, final = 1.33586 2.59298e-06 Force max component initial, final = 1.22192 1.82474e-06 Final line search alpha, max atom move = 1 1.82474e-06 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0548 | 1.0548 | 1.0548 | 0.0 | 81.68 Neigh | 0.075899 | 0.075899 | 0.075899 | 0.0 | 5.88 Comm | 0.044251 | 0.044251 | 0.044251 | 0.0 | 3.43 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.02 Modify | 0.0016956 | 0.0016956 | 0.0016956 | 0.0 | 0.13 Other | | 0.1145 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383764 -326.44923 -326.44923 -253.17423 283.46012 50.398356 -1093.3812 -326.44923 0 1383800 -326.45633 -326.45633 28.510535 16.652312 45.329002 23.550291 -326.45633 0 1383900 -326.45687 -326.45687 -0.17969923 -1.5649747 -0.71565071 1.7415277 -326.45687 0 1384000 -326.45687 -326.45687 -0.081034609 1.2204412 0.26207753 -1.7256225 -326.45687 0 1384100 -326.45687 -326.45687 -0.031475682 -0.1045871 0.028958281 -0.018798224 -326.45687 0 1384188 -326.45687 -326.45687 -0.00028855184 0.0010245111 0.0011403236 -0.0030304902 -326.45687 0 Loop time of 0.644188 on 1 procs for 424 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.449234796 -326.456869243 -326.456869243 Force two-norm initial, final = 1.46062 8.17464e-06 Force max component initial, final = 1.36486 3.78349e-06 Final line search alpha, max atom move = 1 3.78349e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50936 | 0.50936 | 0.50936 | 0.0 | 79.07 Neigh | 0.053938 | 0.053938 | 0.053938 | 0.0 | 8.37 Comm | 0.023013 | 0.023013 | 0.023013 | 0.0 | 3.57 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.13 Other | | 0.05692 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 78 Dangerous builds = 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 : 1384188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384188 -326.60806 -326.60806 -257.13265 265.59483 75.38633 -1112.3791 -326.60806 0 1384200 -326.61462 -326.61462 -27.135802 -27.425556 -25.393496 -28.588354 -326.61462 0 1384300 -326.61636 -326.61636 -23.438234 -34.032916 -28.624295 -7.657491 -326.61636 0 1384400 -326.61639 -326.61639 -1.8311122 -0.6874118 -9.0033564 4.1974315 -326.61639 0 1384500 -326.61639 -326.61639 0.15063291 0.075946457 0.32732297 0.048629294 -326.61639 0 1384600 -326.61639 -326.61639 0.0004008862 0.0081837208 -0.006690572 -0.0002904902 -326.61639 0 1384700 -326.61639 -326.61639 3.4252266e-07 -1.9587681e-06 -1.9758675e-06 4.9622036e-06 -326.61639 0 1384768 -326.61639 -326.61639 1.8595189e-07 -2.3385973e-07 5.1489065e-07 2.7682475e-07 -326.61639 0 Loop time of 0.852279 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.608061813 -326.616385874 -326.616385874 Force two-norm initial, final = 1.48183 8.0179e-10 Force max component initial, final = 1.38811 6.42311e-10 Final line search alpha, max atom move = 1 6.42311e-10 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69069 | 0.69069 | 0.69069 | 0.0 | 81.04 Neigh | 0.054904 | 0.054904 | 0.054904 | 0.0 | 6.44 Comm | 0.029771 | 0.029771 | 0.029771 | 0.0 | 3.49 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.13 Other | | 0.07562 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384768 -326.76702 -326.76702 -219.89906 293.15474 119.83873 -1072.6906 -326.76702 0 1384800 -326.77419 -326.77419 -128.69935 -102.22974 -240.41569 -43.452625 -326.77419 0 1384900 -326.77489 -326.77489 -5.7306048 -18.704983 2.8495174 -1.3363488 -326.77489 0 1385000 -326.77496 -326.77496 -2.7080377 -3.5227375 2.1792924 -6.7806681 -326.77496 0 1385100 -326.77496 -326.77496 -0.41725405 -0.16469142 -0.45665605 -0.63041468 -326.77496 0 1385200 -326.77496 -326.77496 0.27821957 -0.24648685 0.1282153 0.95293028 -326.77496 0 1385300 -326.77496 -326.77496 0.13322385 0.06899081 -0.027370466 0.35805119 -326.77496 0 1385400 -326.77496 -326.77496 0.073844922 0.2585905 0.13552947 -0.1725852 -326.77496 0 1385500 -326.77496 -326.77496 0.00031150831 -0.0015859276 0.0080714785 -0.0055510259 -326.77496 0 1385600 -326.77496 -326.77496 0.0012348775 0.00037666671 0.0020159826 0.0013119831 -326.77496 0 1385646 -326.77496 -326.77496 -1.5594833e-06 3.9981981e-05 -5.5283849e-05 1.0623418e-05 -326.77496 0 Loop time of 1.32998 on 1 procs for 878 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.767021747 -326.774964528 -326.774964528 Force two-norm initial, final = 1.44543 1.08064e-07 Force max component initial, final = 1.33809 6.89415e-08 Final line search alpha, max atom move = 1 6.89415e-08 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0476 | 1.0476 | 1.0476 | 0.0 | 78.77 Neigh | 0.11677 | 0.11677 | 0.11677 | 0.0 | 8.78 Comm | 0.048207 | 0.048207 | 0.048207 | 0.0 | 3.62 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.02 Modify | 0.0017178 | 0.0017178 | 0.0017178 | 0.0 | 0.13 Other | | 0.1154 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 170 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385646 -326.91716 -326.91716 -305.91969 8.6396681 134.87802 -1061.2768 -326.91716 0 1385700 -326.92418 -326.92418 13.998243 39.290993 -1.021096 3.7248321 -326.92418 0 1385800 -326.92453 -326.92453 -10.90982 -7.1366676 -20.051661 -5.5411297 -326.92453 0 1385900 -326.92455 -326.92455 0.21037406 0.33066209 0.31036787 -0.0099077805 -326.92455 0 1386000 -326.92455 -326.92455 -2.3253715 -2.1215332 -2.7116866 -2.1428948 -326.92455 0 1386071 -326.92455 -326.92455 0.012559672 0.012807188 0.012285962 0.012585865 -326.92455 0 Loop time of 0.688652 on 1 procs for 425 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.917164168 -326.924546133 -326.924546133 Force two-norm initial, final = 1.38293 4.0849e-05 Force max component initial, final = 1.32344 1.59636e-05 Final line search alpha, max atom move = 1 1.59636e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50655 | 0.50655 | 0.50655 | 0.0 | 73.56 Neigh | 0.098885 | 0.098885 | 0.098885 | 0.0 | 14.36 Comm | 0.026767 | 0.026767 | 0.026767 | 0.0 | 3.89 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.12 Other | | 0.05551 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 144 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386071 -327.04828 -327.04828 -256.97378 -44.993006 178.64606 -904.57438 -327.04828 0 1386100 -327.05335 -327.05335 -27.303177 -36.741906 -43.980684 -1.1869409 -327.05335 0 1386200 -327.05371 -327.05371 1.1162253 -7.1900687 12.041043 -1.5022983 -327.05371 0 1386300 -327.05371 -327.05371 -0.1085298 0.063098379 -1.8249492 1.4362615 -327.05371 0 1386400 -327.05372 -327.05372 1.9518692 3.0276682 1.96148 0.86645941 -327.05372 0 1386500 -327.05372 -327.05372 -0.047541487 -0.12687318 -0.0373244 0.021573121 -327.05372 0 1386600 -327.05372 -327.05372 -0.0034101132 -0.001366444 -0.0025367758 -0.0063271197 -327.05372 0 1386625 -327.05372 -327.05372 0.0022388278 0.0029452155 0.000178786 0.003592482 -327.05372 0 Loop time of 0.827467 on 1 procs for 554 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.048279734 -327.053716099 -327.053716099 Force two-norm initial, final = 1.19224 6.12327e-06 Force max component initial, final = 1.12763 4.47896e-06 Final line search alpha, max atom move = 1 4.47896e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66032 | 0.66032 | 0.66032 | 0.0 | 79.80 Neigh | 0.0647 | 0.0647 | 0.0647 | 0.0 | 7.82 Comm | 0.029293 | 0.029293 | 0.029293 | 0.0 | 3.54 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.13 Other | | 0.07192 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 95 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386625 -327.14926 -327.14926 -192.90951 -127.82652 201.83373 -652.73576 -327.14926 0 1386700 -327.15217 -327.15217 0.014620434 -26.572602 42.180638 -15.564175 -327.15217 0 1386800 -327.15228 -327.15228 1.929265 2.9572361 1.2874595 1.5430993 -327.15228 0 1386900 -327.15228 -327.15228 -1.0127564 -1.110463 -0.92557027 -1.002236 -327.15228 0 1387000 -327.15228 -327.15228 0.70376772 -0.61110886 0.39312672 2.3292853 -327.15228 0 1387100 -327.15228 -327.15228 0.095376842 0.18473028 0.028500983 0.072899268 -327.15228 0 1387165 -327.15228 -327.15228 -0.00016789295 -0.00028799782 -0.0012158548 0.0010001737 -327.15228 0 Loop time of 0.80559 on 1 procs for 540 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.149261755 -327.152279234 -327.152279234 Force two-norm initial, final = 0.897935 4.03221e-06 Force max component initial, final = 0.813457 1.51472e-06 Final line search alpha, max atom move = 1 1.51472e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64421 | 0.64421 | 0.64421 | 0.0 | 79.97 Neigh | 0.062028 | 0.062028 | 0.062028 | 0.0 | 7.70 Comm | 0.028338 | 0.028338 | 0.028338 | 0.0 | 3.52 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.13 Other | | 0.0698 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387165 -327.21135 -327.21135 -115.69906 -201.66982 247.43238 -392.85973 -327.21135 0 1387200 -327.21244 -327.21244 -1.7168459 -7.2302519 12.1934 -10.113686 -327.21244 0 1387300 -327.21251 -327.21251 -0.062908085 -3.9564959 7.9758306 -4.2080589 -327.21251 0 1387400 -327.21251 -327.21251 -0.13182995 0.12742047 2.4974805 -3.0203908 -327.21251 0 1387500 -327.21251 -327.21251 -0.28618172 -0.23624722 -0.58813939 -0.034158544 -327.21251 0 1387600 -327.21251 -327.21251 -0.018322059 -0.017547555 -0.0045576525 -0.032860969 -327.21251 0 1387700 -327.21251 -327.21251 -0.01983234 -0.013552899 -0.020019479 -0.025924643 -327.21251 0 1387795 -327.21251 -327.21251 0.010617078 0.024678503 0.0086247316 -0.001452 -327.21251 0 Loop time of 0.92766 on 1 procs for 630 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.211351653 -327.212513566 -327.212513566 Force two-norm initial, final = 0.647243 3.56349e-05 Force max component initial, final = 0.489491 3.07484e-05 Final line search alpha, max atom move = 1 3.07484e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.752 | 0.752 | 0.752 | 0.0 | 81.06 Neigh | 0.061052 | 0.061052 | 0.061052 | 0.0 | 6.58 Comm | 0.032012 | 0.032012 | 0.032012 | 0.0 | 3.45 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.0012267 | 0.0012267 | 0.0012267 | 0.0 | 0.13 Other | | 0.08121 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387795 -327.23206 -327.23206 -17.041371 -250.59855 314.66306 -115.18862 -327.23206 0 1387800 -327.23221 -327.23221 32.928481 -29.089809 4.0648633 123.81039 -327.23221 0 1387900 -327.23227 -327.23227 0.54298447 -0.026984321 0.22256739 1.4333704 -327.23227 0 1388000 -327.23227 -327.23227 -0.62552458 0.13733328 -0.91033076 -1.1035763 -327.23227 0 1388100 -327.23227 -327.23227 -0.0062502788 0.10121969 0.053943249 -0.17391377 -327.23227 0 1388200 -327.23227 -327.23227 0.00093341996 -0.0016073998 -0.0004585817 0.0048662414 -327.23227 0 1388300 -327.23227 -327.23227 2.8574279e-05 0.00010672889 -0.00022830816 0.00020730211 -327.23227 0 1388400 -327.23227 -327.23227 3.5569809e-07 1.6763393e-06 1.1694888e-06 -1.7787338e-06 -327.23227 0 1388423 -327.23227 -327.23227 -6.0711151e-06 -5.5392929e-06 -4.1541777e-06 -8.5198748e-06 -327.23227 0 Loop time of 0.892632 on 1 procs for 628 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 = -327.232060192 -327.232268816 -327.232268816 Force two-norm initial, final = 0.523748 1.36959e-08 Force max component initial, final = 0.392013 1.06146e-08 Final line search alpha, max atom move = 1 1.06146e-08 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7502 | 0.7502 | 0.7502 | 0.0 | 84.04 Neigh | 0.030692 | 0.030692 | 0.030692 | 0.0 | 3.44 Comm | 0.029373 | 0.029373 | 0.029373 | 0.0 | 3.29 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.0012169 | 0.0012169 | 0.0012169 | 0.0 | 0.14 Other | | 0.08094 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 44 Dangerous builds = 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 : 1388423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388423 -327.21538 -327.21538 42.162791 -340.49685 337.85235 129.13287 -327.21538 0 1388500 -327.21563 -327.21563 -1.7241265 -1.299015 -2.3486562 -1.5247082 -327.21563 0 1388600 -327.21563 -327.21563 -0.25494151 -0.36670417 -1.9492231 1.5511027 -327.21563 0 1388700 -327.21563 -327.21563 -0.23154118 -0.24243188 -0.42368779 -0.028503857 -327.21563 0 1388800 -327.21563 -327.21563 0.0022803977 -0.024901993 -0.011699442 0.043442628 -327.21563 0 1388900 -327.21563 -327.21563 0.00044870534 -0.0015386221 0.00074347474 0.0021412634 -327.21563 0 1388922 -327.21563 -327.21563 2.9787655e-05 0.00015046797 -0.00017305331 0.00011194831 -327.21563 0 Loop time of 0.712009 on 1 procs for 499 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 = -327.215380061 -327.215629155 -327.215629155 Force two-norm initial, final = 0.621053 3.19006e-07 Force max component initial, final = 0.42419 2.15545e-07 Final line search alpha, max atom move = 1 2.15545e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6018 | 0.6018 | 0.6018 | 0.0 | 84.52 Neigh | 0.020859 | 0.020859 | 0.020859 | 0.0 | 2.93 Comm | 0.023343 | 0.023343 | 0.023343 | 0.0 | 3.28 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.03 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.14 Other | | 0.06483 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 30 Dangerous builds = 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 : 1388922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388922 -327.16837 -327.16837 75.647719 -437.17414 343.83007 320.28722 -327.16837 0 1389000 -327.16922 -327.16922 -4.4905535 7.8817484 1.2421392 -22.595548 -327.16922 0 1389100 -327.16923 -327.16923 0.1094042 0.14571505 0.60943451 -0.42693697 -327.16923 0 1389200 -327.16923 -327.16923 -0.03855657 -0.17780961 -0.012179911 0.074319813 -327.16923 0 1389300 -327.16923 -327.16923 0.10124228 0.37815168 -0.26765937 0.19323454 -327.16923 0 1389400 -327.16923 -327.16923 -0.0017618537 0.019042631 -0.016118752 -0.0082094408 -327.16923 0 1389407 -327.16923 -327.16923 0.0030766129 0.013879686 0.0063170993 -0.010966946 -327.16923 0 Loop time of 0.717683 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.168373493 -327.169231391 -327.169231391 Force two-norm initial, final = 0.808373 2.39602e-05 Force max component initial, final = 0.544653 1.7299e-05 Final line search alpha, max atom move = 1 1.7299e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58201 | 0.58201 | 0.58201 | 0.0 | 81.10 Neigh | 0.046983 | 0.046983 | 0.046983 | 0.0 | 6.55 Comm | 0.024822 | 0.024822 | 0.024822 | 0.0 | 3.46 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.13 Other | | 0.06276 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 67 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 : 1389407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389407 -327.22925 -327.22925 -99.415532 -1.1788994 98.829026 -395.89672 -327.22925 0 1389500 -327.23035 -327.23035 -1.6135748 -0.53133316 -0.87017308 -3.4392181 -327.23035 0 1389600 -327.23036 -327.23036 0.12469049 0.55312994 -0.1651094 -0.013949066 -327.23036 0 1389700 -327.23036 -327.23036 -0.12459399 -0.1871327 -0.096240836 -0.090408424 -327.23036 0 1389800 -327.23036 -327.23036 -0.0017216464 0.0081325493 -0.0088404452 -0.0044570433 -327.23036 0 1389888 -327.23036 -327.23036 -1.1445912e-06 -6.3651572e-06 -1.1370242e-06 4.0684079e-06 -327.23036 0 Loop time of 0.713117 on 1 procs for 481 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 = -327.229245189 -327.230355497 -327.230355497 Force two-norm initial, final = 0.528462 2.21993e-08 Force max component initial, final = 0.493266 7.9298e-09 Final line search alpha, max atom move = 1 7.9298e-09 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58258 | 0.58258 | 0.58258 | 0.0 | 81.70 Neigh | 0.04219 | 0.04219 | 0.04219 | 0.0 | 5.92 Comm | 0.024465 | 0.024465 | 0.024465 | 0.0 | 3.43 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.13 Other | | 0.06281 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 60 Dangerous builds = 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 : 1389888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389888 -327.17145 -327.17145 96.110637 -467.14988 365.24084 390.24095 -327.17145 0 1389900 -327.17245 -327.17245 68.36736 108.62118 128.91266 -32.431757 -327.17245 0 1390000 -327.17264 -327.17264 4.5120365 3.2583444 4.5349315 5.7428336 -327.17264 0 1390100 -327.17264 -327.17264 0.91678535 1.3043036 0.79043766 0.65561479 -327.17264 0 1390200 -327.17264 -327.17264 -0.40598761 -0.85329438 -0.45005607 0.085387616 -327.17264 0 1390300 -327.17264 -327.17264 -0.00054102948 -0.00065230323 -0.0030347126 0.0020639274 -327.17264 0 1390400 -327.17264 -327.17264 -4.7020335e-05 -0.00051505742 0.0003431632 3.0833215e-05 -327.17264 0 1390454 -327.17264 -327.17264 -7.7310101e-06 -9.3885813e-06 -3.8590445e-06 -9.9454044e-06 -327.17264 0 Loop time of 0.822726 on 1 procs for 566 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.171447213 -327.172638921 -327.172638921 Force two-norm initial, final = 0.895908 1.81174e-08 Force max component initial, final = 0.581982 1.23891e-08 Final line search alpha, max atom move = 1 1.23891e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68447 | 0.68447 | 0.68447 | 0.0 | 83.20 Neigh | 0.036665 | 0.036665 | 0.036665 | 0.0 | 4.46 Comm | 0.027132 | 0.027132 | 0.027132 | 0.0 | 3.30 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.13 Other | | 0.07317 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 52 Dangerous builds = 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 : 1390454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390454 -327.10159 -327.10159 117.57129 -452.4172 337.15823 467.97285 -327.10159 0 1390500 -327.10309 -327.10309 5.7583911 0.1235715 13.463818 3.6877836 -327.10309 0 1390600 -327.10317 -327.10317 -3.1373904 -3.1300288 -3.0047527 -3.2773897 -327.10317 0 1390700 -327.10318 -327.10318 -0.30676276 -0.53292131 -0.82939533 0.44202836 -327.10318 0 1390800 -327.10318 -327.10318 -0.071553448 -0.084343303 -0.064203448 -0.066113593 -327.10318 0 1390826 -327.10318 -327.10318 0.010771026 -0.0053506942 -0.022998958 0.060662731 -327.10318 0 Loop time of 0.616339 on 1 procs for 372 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 = -327.101591689 -327.103176312 -327.103176312 Force two-norm initial, final = 0.929076 8.19227e-05 Force max component initial, final = 0.583065 7.55747e-05 Final line search alpha, max atom move = 1 7.55747e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50399 | 0.50399 | 0.50399 | 0.0 | 81.77 Neigh | 0.043506 | 0.043506 | 0.043506 | 0.0 | 7.06 Comm | 0.019501 | 0.019501 | 0.019501 | 0.0 | 3.16 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.11 Other | | 0.04853 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390826 -327.0297 -327.0297 123.22597 -409.16323 296.20317 482.63797 -327.0297 0 1390900 -327.0313 -327.0313 1.0724898 3.0178698 5.2298548 -5.0302551 -327.0313 0 1391000 -327.03131 -327.03131 -1.3525482 -1.9940152 -0.87473775 -1.1888916 -327.03131 0 1391100 -327.03132 -327.03132 0.27565334 -0.46170432 -0.26208676 1.5507511 -327.03132 0 1391200 -327.03132 -327.03132 -0.0081421119 -0.013315444 0.015243925 -0.026354817 -327.03132 0 1391300 -327.03132 -327.03132 -0.026837397 -0.0325153 -0.019035876 -0.028961014 -327.03132 0 1391400 -327.03132 -327.03132 0.00010006312 8.0591041e-05 -5.8204238e-05 0.00027780255 -327.03132 0 1391500 -327.03132 -327.03132 3.2074224e-05 2.9102869e-05 6.9005621e-05 -1.8858189e-06 -327.03132 0 1391600 -327.03132 -327.03132 -1.4254447e-06 -1.4386033e-06 -1.5565521e-06 -1.2811787e-06 -327.03132 0 1391620 -327.03132 -327.03132 3.4411929e-11 3.0803797e-10 -1.1007222e-09 8.9591997e-10 -327.03132 0 Loop time of 1.35975 on 1 procs for 794 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 = -327.029700464 -327.031316015 -327.031316015 Force two-norm initial, final = 0.887843 2.99131e-12 Force max component initial, final = 0.601409 1.37152e-12 Final line search alpha, max atom move = 1 1.37152e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0971 | 1.0971 | 1.0971 | 0.0 | 80.68 Neigh | 0.069541 | 0.069541 | 0.069541 | 0.0 | 5.11 Comm | 0.059537 | 0.059537 | 0.059537 | 0.0 | 4.38 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.0015092 | 0.0015092 | 0.0015092 | 0.0 | 0.11 Other | | 0.1319 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391620 -326.96392 -326.96392 148.206 -300.66173 289.27739 456.00233 -326.96392 0 1391700 -326.9653 -326.9653 12.600878 5.4186459 24.757157 7.6268295 -326.9653 0 1391800 -326.96532 -326.96532 0.96492833 0.13448256 0.96462924 1.7956732 -326.96532 0 1391900 -326.96532 -326.96532 0.13505542 0.27535783 -0.081233855 0.2110423 -326.96532 0 1392000 -326.96532 -326.96532 0.00050719444 0.00056176757 0.0010493802 -8.9564482e-05 -326.96532 0 1392069 -326.96532 -326.96532 -0.00014995322 -0.00010977661 -0.00020662873 -0.00013345431 -326.96532 0 Loop time of 0.674731 on 1 procs for 449 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 = -326.963922107 -326.965319848 -326.965319848 Force two-norm initial, final = 0.787439 3.49731e-07 Force max component initial, final = 0.568293 2.5751e-07 Final line search alpha, max atom move = 1 2.5751e-07 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55556 | 0.55556 | 0.55556 | 0.0 | 82.34 Neigh | 0.037813 | 0.037813 | 0.037813 | 0.0 | 5.60 Comm | 0.022339 | 0.022339 | 0.022339 | 0.0 | 3.31 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.13 Other | | 0.05805 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 1392069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392069 -326.91065 -326.91065 127.46851 -234.09613 206.7954 409.70627 -326.91065 0 1392100 -326.91156 -326.91156 1.365833 -19.569428 15.823808 7.8431193 -326.91156 0 1392200 -326.91165 -326.91165 -0.02511212 0.5475422 -0.80467675 0.18179819 -326.91165 0 1392300 -326.91165 -326.91165 0.16667309 0.37282111 0.20515465 -0.077956483 -326.91165 0 1392400 -326.91165 -326.91165 0.0020044249 -0.031160741 0.025861056 0.011312959 -326.91165 0 1392417 -326.91165 -326.91165 -0.02022851 -0.0073940445 -0.03867277 -0.014618715 -326.91165 0 Loop time of 0.685649 on 1 procs for 348 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 = -326.910654009 -326.911647047 -326.911647047 Force two-norm initial, final = 0.655876 6.08405e-05 Force max component initial, final = 0.510676 4.82049e-05 Final line search alpha, max atom move = 1 4.82049e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55386 | 0.55386 | 0.55386 | 0.0 | 80.78 Neigh | 0.048868 | 0.048868 | 0.048868 | 0.0 | 7.13 Comm | 0.028754 | 0.028754 | 0.028754 | 0.0 | 4.19 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.10 Other | | 0.05338 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392417 -326.87331 -326.87331 100.48716 -165.92462 168.30334 299.08276 -326.87331 0 1392500 -326.87383 -326.87383 -11.725972 -20.665011 -16.696796 2.1838921 -326.87383 0 1392600 -326.87384 -326.87384 0.99997832 -0.98229059 0.84907481 3.1331508 -326.87384 0 1392700 -326.87384 -326.87384 1.8820969 1.7515618 0.44157452 3.4531544 -326.87384 0 1392800 -326.87384 -326.87384 -0.22055532 -0.17289424 -0.34211818 -0.14665352 -326.87384 0 1392900 -326.87384 -326.87384 0.11293123 -0.067115039 0.1919101 0.21399862 -326.87384 0 1393000 -326.87384 -326.87384 0.021137541 -0.014873567 0.073983022 0.0043031675 -326.87384 0 1393100 -326.87384 -326.87384 0.0064190967 0.0048746594 0.0051604351 0.0092221955 -326.87384 0 1393200 -326.87384 -326.87384 -0.00016307833 -0.00022900257 -0.00021069615 -4.9536261e-05 -326.87384 0 1393283 -326.87384 -326.87384 -1.3124624e-08 1.2668873e-07 -1.6323261e-07 -2.8299931e-09 -326.87384 0 Loop time of 1.84513 on 1 procs for 866 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 = -326.873305403 -326.873839098 -326.873839098 Force two-norm initial, final = 0.484615 2.66777e-10 Force max component initial, final = 0.37284 2.03495e-10 Final line search alpha, max atom move = 1 2.03495e-10 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.585 | 1.585 | 1.585 | 0.0 | 85.90 Neigh | 0.065851 | 0.065851 | 0.065851 | 0.0 | 3.57 Comm | 0.050735 | 0.050735 | 0.050735 | 0.0 | 2.75 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.02 Modify | 0.0017333 | 0.0017333 | 0.0017333 | 0.0 | 0.09 Other | | 0.1416 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393283 -326.8549 -326.8549 16.651681 -132.48763 64.501597 117.94108 -326.8549 0 1393300 -326.855 -326.855 12.623117 8.5543166 8.1924263 21.122609 -326.855 0 1393400 -326.85501 -326.85501 1.0026597 1.6332526 2.0528802 -0.67815355 -326.85501 0 1393500 -326.85501 -326.85501 2.5125482 1.533266 2.8314821 3.1728966 -326.85501 0 1393600 -326.85501 -326.85501 -0.068226703 -0.033702853 0.35339621 -0.52437346 -326.85501 0 1393677 -326.85501 -326.85501 -0.0013322963 -0.011003018 -0.01188481 0.018890939 -326.85501 0 Loop time of 0.79144 on 1 procs for 394 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 = -326.854904239 -326.855010242 -326.855010242 Force two-norm initial, final = 0.239354 3.6183e-05 Force max component initial, final = 0.165181 2.35518e-05 Final line search alpha, max atom move = 1 2.35518e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67052 | 0.67052 | 0.67052 | 0.0 | 84.72 Neigh | 0.025264 | 0.025264 | 0.025264 | 0.0 | 3.19 Comm | 0.018551 | 0.018551 | 0.018551 | 0.0 | 2.34 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.10 Other | | 0.07618 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1393677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393677 -326.85491 -326.85491 2.1009744 12.323612 -0.40837886 -5.6123094 -326.85491 0 1393700 -326.85492 -326.85492 -1.0760955 -1.2021971 -0.23523392 -1.7908555 -326.85492 0 1393800 -326.85492 -326.85492 -0.26457377 0.43120886 -0.75872068 -0.46620948 -326.85492 0 1393900 -326.85492 -326.85492 -0.084009108 0.12168328 -0.47195604 0.09824543 -326.85492 0 1394000 -326.85492 -326.85492 0.051181887 -0.0028238219 -0.06142144 0.21779092 -326.85492 0 1394100 -326.85492 -326.85492 0.0019722271 0.0039964705 0.00099644434 0.00092376629 -326.85492 0 1394200 -326.85492 -326.85492 2.6002152e-05 6.1597669e-06 4.3063042e-06 6.7540384e-05 -326.85492 0 1394300 -326.85492 -326.85492 1.436074e-06 1.2564357e-06 1.5935831e-06 1.4582032e-06 -326.85492 0 1394400 -326.85492 -326.85492 1.9660348e-09 1.3441463e-08 -2.539143e-09 -5.0042162e-09 -326.85492 0 1394420 -326.85492 -326.85492 1.1004643e-09 2.6277691e-09 -9.9859816e-10 1.672222e-09 -326.85492 0 Loop time of 1.44402 on 1 procs for 743 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.85491162 -326.854920964 -326.854920964 Force two-norm initial, final = 0.0218327 5.66037e-12 Force max component initial, final = 0.015365 3.27627e-12 Final line search alpha, max atom move = 1 3.27627e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2569 | 1.2569 | 1.2569 | 0.0 | 87.05 Neigh | 0.00702 | 0.00702 | 0.00702 | 0.0 | 0.49 Comm | 0.032621 | 0.032621 | 0.032621 | 0.0 | 2.26 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.0014358 | 0.0014358 | 0.0014358 | 0.0 | 0.10 Other | | 0.1457 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 10 Dangerous builds = 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 : 1394420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394420 -326.87451 -326.87451 19.233629 192.32852 -52.488191 -82.139444 -326.87451 0 1394500 -326.8746 -326.8746 -4.0247219 -4.5663003 0.93682277 -8.4446883 -326.8746 0 1394600 -326.87461 -326.87461 -0.42522295 0.069766222 -1.387625 0.04218995 -326.87461 0 1394700 -326.87461 -326.87461 0.030902952 -0.17127665 0.29410601 -0.030120512 -326.87461 0 1394800 -326.87461 -326.87461 0.043304362 0.14984928 0.050840302 -0.070776498 -326.87461 0 1394900 -326.87461 -326.87461 0.0081958772 0.029727687 -0.0086605085 0.0035204533 -326.87461 0 1395000 -326.87461 -326.87461 -0.0026738999 -0.012662591 -0.0017798749 0.0064207659 -326.87461 0 1395100 -326.87461 -326.87461 -0.00044775208 -0.0019464392 -9.072501e-05 0.00069390797 -326.87461 0 1395200 -326.87461 -326.87461 6.5004427e-09 5.0018846e-08 -8.9714823e-08 5.9197305e-08 -326.87461 0 1395220 -326.87461 -326.87461 1.4352851e-08 -1.7529417e-08 -4.6216109e-08 1.0680408e-07 -326.87461 0 Loop time of 2.24745 on 1 procs for 800 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.874508673 -326.87460513 -326.87460513 Force two-norm initial, final = 0.272722 2.38076e-10 Force max component initial, final = 0.239794 1.33171e-10 Final line search alpha, max atom move = 1 1.33171e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9604 | 1.9604 | 1.9604 | 0.0 | 87.23 Neigh | 0.026673 | 0.026673 | 0.026673 | 0.0 | 1.19 Comm | 0.08965 | 0.08965 | 0.08965 | 0.0 | 3.99 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.001549 | 0.001549 | 0.001549 | 0.0 | 0.07 Other | | 0.1689 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 38 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 : 1395220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395220 -326.91259 -326.91259 -12.473796 233.24032 -104.06604 -166.59567 -326.91259 0 1395300 -326.91292 -326.91292 -2.7435398 -7.6230484 5.7217844 -6.3293553 -326.91292 0 1395400 -326.91293 -326.91293 0.22634136 0.37251721 0.57221129 -0.26570443 -326.91293 0 1395500 -326.91293 -326.91293 0.97043669 0.95087132 1.3420426 0.61839618 -326.91293 0 1395600 -326.91293 -326.91293 -0.022574912 -0.13340453 0.077348117 -0.011668326 -326.91293 0 1395700 -326.91293 -326.91293 -0.0036056097 -0.055856184 0.053933462 -0.0088941067 -326.91293 0 1395800 -326.91293 -326.91293 0.0018001283 0.0082626786 -0.06377515 0.060912857 -326.91293 0 1395900 -326.91293 -326.91293 0.0029100728 0.040844333 -0.018005596 -0.014108518 -326.91293 0 1396000 -326.91293 -326.91293 0.00024281416 0.0006126236 -8.5938517e-05 0.0002017574 -326.91293 0 1396100 -326.91293 -326.91293 6.7423689e-07 5.5245172e-06 -8.3897632e-06 4.8879567e-06 -326.91293 0 1396200 -326.91293 -326.91293 4.8165642e-09 1.2669348e-08 -2.041834e-08 2.2198685e-08 -326.91293 0 1396252 -326.91293 -326.91293 -2.3709216e-08 -4.5731735e-09 -3.1233623e-08 -3.5320852e-08 -326.91293 0 Loop time of 3.54002 on 1 procs for 1032 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 = -326.912592272 -326.91293201 -326.91293201 Force two-norm initial, final = 0.390228 6.15758e-11 Force max component initial, final = 0.290807 4.40411e-11 Final line search alpha, max atom move = 1 4.40411e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9234 | 2.9234 | 2.9234 | 0.0 | 82.58 Neigh | 0.06975 | 0.06975 | 0.06975 | 0.0 | 1.97 Comm | 0.13088 | 0.13088 | 0.13088 | 0.0 | 3.70 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.01 Modify | 0.0020583 | 0.0020583 | 0.0020583 | 0.0 | 0.06 Other | | 0.4136 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396252 -326.96554 -326.96554 -87.959391 263.89383 -170.66638 -357.10562 -326.96554 0 1396300 -326.9665 -326.9665 -3.942459 30.020533 -8.8277989 -33.020111 -326.9665 0 1396400 -326.96657 -326.96657 3.2588145 -1.726028 1.1693456 10.333126 -326.96657 0 1396500 -326.96657 -326.96657 -1.5364447 -1.1399597 -0.48587826 -2.983496 -326.96657 0 1396600 -326.96658 -326.96658 -0.0011163487 0.0096299447 0.010557406 -0.023536397 -326.96658 0 1396700 -326.96658 -326.96658 -6.0249639e-05 0.00012632269 -0.00025347028 -5.3601323e-05 -326.96658 0 1396800 -326.96658 -326.96658 -1.6445661e-06 -3.6633587e-06 -1.5277154e-06 2.573758e-07 -326.96658 0 1396818 -326.96658 -326.96658 -4.6712995e-08 -6.7070058e-08 3.868893e-07 -4.5995823e-07 -326.96658 0 Loop time of 5.23682 on 1 procs for 566 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.965542306 -326.966575265 -326.966575265 Force two-norm initial, final = 0.60724 1.15269e-09 Force max component initial, final = 0.445235 5.73499e-10 Final line search alpha, max atom move = 1 5.73499e-10 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1161 | 4.1161 | 4.1161 | 0.0 | 78.60 Neigh | 0.45396 | 0.45396 | 0.45396 | 0.0 | 8.67 Comm | 0.19453 | 0.19453 | 0.19453 | 0.0 | 3.71 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.021589 | 0.021589 | 0.021589 | 0.0 | 0.41 Other | | 0.4504 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396818 -327.03038 -327.03038 -140.61795 291.56473 -272.73515 -440.68343 -327.03038 0 1396900 -327.03175 -327.03175 -5.6076965 -3.7348217 -10.454907 -2.6333603 -327.03175 0 1397000 -327.03177 -327.03177 -0.20053208 0.59179219 -1.1451376 -0.048250814 -327.03177 0 1397100 -327.03177 -327.03177 0.0078200992 0.29526111 -0.55665479 0.28485398 -327.03177 0 1397200 -327.03177 -327.03177 -0.0040978787 -0.015203884 0.0085081729 -0.0055979247 -327.03177 0 1397300 -327.03177 -327.03177 0.0010107716 0.0012102465 0.00027258055 0.0015494878 -327.03177 0 1397400 -327.03177 -327.03177 9.1742292e-07 -1.3151108e-06 3.434874e-06 6.3250557e-07 -327.03177 0 1397500 -327.03177 -327.03177 2.4575309e-09 1.0591614e-08 -5.4500103e-09 2.230989e-09 -327.03177 0 1397571 -327.03177 -327.03177 -2.0517786e-08 -3.1249091e-08 -1.4652951e-08 -1.5651316e-08 -327.03177 0 Loop time of 6.71553 on 1 procs for 753 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 = -327.030384389 -327.031773197 -327.031773197 Force two-norm initial, final = 0.758163 5.15141e-11 Force max component initial, final = 0.549365 3.89419e-11 Final line search alpha, max atom move = 1 3.89419e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4901 | 5.4901 | 5.4901 | 0.0 | 81.75 Neigh | 0.37902 | 0.37902 | 0.37902 | 0.0 | 5.64 Comm | 0.2327 | 0.2327 | 0.2327 | 0.0 | 3.47 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.017879 | 0.017879 | 0.017879 | 0.0 | 0.27 Other | | 0.5956 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397571 -327.09951 -327.09951 -112.20732 403.34886 -285.70912 -454.2617 -327.09951 0 1397600 -327.1009 -327.1009 -44.280653 -41.956208 -41.639013 -49.246739 -327.1009 0 1397700 -327.10105 -327.10105 -0.11710372 -1.7192854 -0.79194365 2.1599179 -327.10105 0 1397800 -327.10105 -327.10105 0.23908652 0.86935492 0.28506938 -0.43716475 -327.10105 0 1397900 -327.10105 -327.10105 -0.028878111 0.029305538 -0.10194632 -0.01399355 -327.10105 0 1398000 -327.10105 -327.10105 -0.0046010305 0.04070946 -0.015506141 -0.03900641 -327.10105 0 1398100 -327.10105 -327.10105 -0.00011340501 -0.00014566545 -0.00035511195 0.00016056236 -327.10105 0 1398200 -327.10105 -327.10105 -5.489313e-06 7.0551614e-05 -0.00014653948 5.9519923e-05 -327.10105 0 1398208 -327.10105 -327.10105 4.1612517e-06 3.8414781e-05 -5.9117623e-05 3.3186597e-05 -327.10105 0 Loop time of 5.56851 on 1 procs for 637 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 = -327.099509566 -327.101048837 -327.101048837 Force two-norm initial, final = 0.852917 9.73375e-08 Force max component initial, final = 0.566206 7.36909e-08 Final line search alpha, max atom move = 1 7.36909e-08 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5995 | 4.5995 | 4.5995 | 0.0 | 82.60 Neigh | 0.3038 | 0.3038 | 0.3038 | 0.0 | 5.46 Comm | 0.19184 | 0.19184 | 0.19184 | 0.0 | 3.45 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.00 Modify | 0.021729 | 0.021729 | 0.021729 | 0.0 | 0.39 Other | | 0.4513 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398208 -327.16443 -327.16443 -103.44674 439.97711 -322.73193 -427.58539 -327.16443 0 1398300 -327.16585 -327.16585 2.2030898 1.2782039 3.0273553 2.3037101 -327.16585 0 1398400 -327.16587 -327.16587 -0.64869867 -1.1314207 0.069327887 -0.88400323 -327.16587 0 1398500 -327.16587 -327.16587 -0.79785174 -0.95244268 -0.99170328 -0.44940927 -327.16587 0 1398600 -327.16587 -327.16587 0.0150565 0.067528663 -0.061926383 0.03956722 -327.16587 0 1398700 -327.16587 -327.16587 -4.335599e-06 -7.4468515e-06 -0.00011918953 0.00011362958 -327.16587 0 1398800 -327.16587 -327.16587 -1.8025833e-06 -2.3266299e-06 -3.2316978e-06 1.505778e-07 -327.16587 0 1398898 -327.16587 -327.16587 7.544443e-08 1.629843e-07 -2.3347756e-07 2.9682655e-07 -327.16587 0 Loop time of 5.91002 on 1 procs for 690 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.164433778 -327.16586838 -327.16586838 Force two-norm initial, final = 0.878151 5.13961e-10 Force max component initial, final = 0.548334 3.69965e-10 Final line search alpha, max atom move = 1 3.69965e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8916 | 4.8916 | 4.8916 | 0.0 | 82.77 Neigh | 0.27921 | 0.27921 | 0.27921 | 0.0 | 4.72 Comm | 0.25521 | 0.25521 | 0.25521 | 0.0 | 4.32 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0014062 | 0.0014062 | 0.0014062 | 0.0 | 0.02 Other | | 0.4824 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398898 -327.21671 -327.21671 -115.80003 393.75393 -349.02872 -392.12529 -327.21671 0 1398900 -327.2169 -327.2169 -48.341081 -63.669084 -58.062132 -23.292028 -327.2169 0 1399000 -327.21781 -327.21781 1.961302 -13.067445 26.686846 -7.7354946 -327.21781 0 1399100 -327.21783 -327.21783 -3.2898474 -1.9486148 -7.095452 -0.82547523 -327.21783 0 1399200 -327.21783 -327.21783 -0.80823205 -0.17893471 -1.4401616 -0.80559981 -327.21783 0 1399300 -327.21783 -327.21783 0.004528776 0.0038422993 0.0056627403 0.0040812883 -327.21783 0 1399400 -327.21783 -327.21783 -0.00019063269 -0.0010680286 -0.00037859779 0.00087472829 -327.21783 0 1399500 -327.21783 -327.21783 -2.7711413e-07 -1.3888636e-07 -2.9728703e-07 -3.9516902e-07 -327.21783 0 1399600 -327.21783 -327.21783 -1.4176449e-08 -1.2361299e-08 -2.4281596e-08 -5.8864503e-09 -327.21783 0 1399601 -327.21783 -327.21783 8.2096166e-09 1.3230814e-08 2.4508165e-08 -1.3110128e-08 -327.21783 0 Loop time of 6.08244 on 1 procs for 703 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.216708728 -327.217826072 -327.217826072 Force two-norm initial, final = 0.828334 5.02732e-11 Force max component initial, final = 0.490673 3.05444e-11 Final line search alpha, max atom move = 1 3.05444e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8416 | 4.8416 | 4.8416 | 0.0 | 79.60 Neigh | 0.43758 | 0.43758 | 0.43758 | 0.0 | 7.19 Comm | 0.20761 | 0.20761 | 0.20761 | 0.0 | 3.41 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.04229 | 0.04229 | 0.04229 | 0.0 | 0.70 Other | | 0.5531 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399601 -327.24678 -327.24678 -45.762494 424.25495 -361.82138 -199.72105 -327.24678 0 1399700 -327.24729 -327.24729 -19.036 -7.36261 -32.351182 -17.394208 -327.24729 0 1399800 -327.24729 -327.24729 -1.5145052 -2.5207769 -1.8131963 -0.20954229 -327.24729 0 1399900 -327.24729 -327.24729 -0.025959843 -0.15223093 -0.0079536222 0.082305023 -327.24729 0 1400000 -327.24729 -327.24729 0.14047517 0.10870604 0.11276649 0.19995297 -327.24729 0 1400100 -327.24729 -327.24729 0.00067397708 0.0017539785 -0.0010825763 0.001350529 -327.24729 0 1400200 -327.24729 -327.24729 1.0602844e-05 1.3931273e-05 3.1861766e-07 1.7558641e-05 -327.24729 0 1400300 -327.24729 -327.24729 1.2069076e-07 1.0772993e-07 7.7622704e-08 1.7671965e-07 -327.24729 0 1400400 -327.24729 -327.24729 -2.6332674e-08 5.0681113e-08 -1.7881946e-08 -1.1179719e-07 -327.24729 0 1400421 -327.24729 -327.24729 2.5736456e-09 -1.1200188e-08 6.8969661e-09 1.2024158e-08 -327.24729 0 Loop time of 6.9945 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 = -327.246776056 -327.24729181 -327.24729181 Force two-norm initial, final = 0.742188 2.34156e-11 Force max component initial, final = 0.528618 1.49828e-11 Final line search alpha, max atom move = 1 1.49828e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7289 | 5.7289 | 5.7289 | 0.0 | 81.91 Neigh | 0.30384 | 0.30384 | 0.30384 | 0.0 | 4.34 Comm | 0.32269 | 0.32269 | 0.32269 | 0.0 | 4.61 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0017197 | 0.0017197 | 0.0017197 | 0.0 | 0.02 Other | | 0.637 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400421 -327.24534 -327.24534 21.122089 373.77143 -357.60995 47.204792 -327.24534 0 1400500 -327.24548 -327.24548 -1.9074042 -0.75264575 -0.82811601 -4.1414509 -327.24548 0 1400600 -327.24548 -327.24548 -0.14618306 -0.072424943 -0.25415974 -0.11196448 -327.24548 0 1400700 -327.24548 -327.24548 -0.041457101 0.033297695 -0.062854244 -0.094814753 -327.24548 0 1400800 -327.24548 -327.24548 0.0022996848 0.0075826685 -0.0081842969 0.0075006827 -327.24548 0 1400900 -327.24548 -327.24548 -0.00024550077 0.03560276 -0.010725534 -0.025613729 -327.24548 0 1400970 -327.24548 -327.24548 -0.00010483561 0.0022785371 -0.0027318916 0.00013884765 -327.24548 0 Loop time of 4.541 on 1 procs for 549 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.245339133 -327.245480901 -327.245480901 Force two-norm initial, final = 0.647485 4.48809e-06 Force max component initial, final = 0.465694 3.40475e-06 Final line search alpha, max atom move = 1 3.40475e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7767 | 3.7767 | 3.7767 | 0.0 | 83.17 Neigh | 0.088694 | 0.088694 | 0.088694 | 0.0 | 1.95 Comm | 0.14792 | 0.14792 | 0.14792 | 0.0 | 3.26 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.02 Other | | 0.5264 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 1400970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400970 -327.20634 -327.20634 63.433687 237.39741 -305.83946 258.74311 -327.20634 0 1401000 -327.20687 -327.20687 -20.467374 -77.742503 -25.66524 42.00562 -327.20687 0 1401100 -327.20693 -327.20693 1.565388 6.2728944 -2.1476279 0.57089748 -327.20693 0 1401200 -327.20693 -327.20693 0.38053917 0.45462713 0.25042087 0.43656951 -327.20693 0 1401300 -327.20693 -327.20693 0.43826422 0.30833525 0.50023253 0.50622489 -327.20693 0 1401400 -327.20693 -327.20693 0.20849951 0.23288189 0.36786981 0.024746826 -327.20693 0 1401468 -327.20693 -327.20693 -0.001094025 0.00068541773 -0.0090073989 0.005039906 -327.20693 0 Loop time of 4.34573 on 1 procs for 498 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.206340512 -327.206931603 -327.206931603 Force two-norm initial, final = 0.589129 1.47685e-05 Force max component initial, final = 0.381063 1.1226e-05 Final line search alpha, max atom move = 1 1.1226e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5706 | 3.5706 | 3.5706 | 0.0 | 82.16 Neigh | 0.21527 | 0.21527 | 0.21527 | 0.0 | 4.95 Comm | 0.12023 | 0.12023 | 0.12023 | 0.0 | 2.77 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.02 Other | | 0.4384 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401468 -327.1265 -327.1265 113.52246 164.76248 -318.98946 494.79435 -327.1265 0 1401500 -327.12832 -327.12832 -3.9216685 -7.643627 -8.0191772 3.8977987 -327.12832 0 1401600 -327.12844 -327.12844 2.8654986 6.0031666 5.7367581 -3.1434289 -327.12844 0 1401700 -327.12844 -327.12844 -1.1644718 -1.647789 -2.6662454 0.82061916 -327.12844 0 1401800 -327.12844 -327.12844 -0.053767624 -0.0044240616 -0.0021510734 -0.15472774 -327.12844 0 1401900 -327.12844 -327.12844 0.028192822 0.029912172 -0.0052369284 0.059903223 -327.12844 0 1401987 -327.12844 -327.12844 0.01747791 0.010976771 0.04788425 -0.0064272915 -327.12844 0 Loop time of 4.50408 on 1 procs for 519 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.126503615 -327.128443493 -327.128443493 Force two-norm initial, final = 0.786766 6.30273e-05 Force max component initial, final = 0.616532 5.96853e-05 Final line search alpha, max atom move = 1 5.96853e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7945 | 3.7945 | 3.7945 | 0.0 | 84.25 Neigh | 0.17414 | 0.17414 | 0.17414 | 0.0 | 3.87 Comm | 0.16596 | 0.16596 | 0.16596 | 0.0 | 3.68 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.02 Other | | 0.3682 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 1401987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401987 -327.00947 -327.00947 177.00298 76.015028 -303.08799 758.08189 -327.00947 0 1402000 -327.01285 -327.01285 -163.33798 -216.21483 -43.784396 -230.01472 -327.01285 0 1402100 -327.01352 -327.01352 1.9546664 -22.107927 16.049984 11.921942 -327.01352 0 1402200 -327.01353 -327.01353 -0.26360139 -0.41926214 0.375249 -0.74679102 -327.01353 0 1402300 -327.01353 -327.01353 0.0056353823 -0.21651631 -0.82686177 1.0602842 -327.01353 0 1402400 -327.01353 -327.01353 -0.028830392 -0.085276077 0.020830077 -0.022045175 -327.01353 0 1402500 -327.01353 -327.01353 -0.0011893327 -0.0010022039 -0.00033115347 -0.0022346409 -327.01353 0 1402552 -327.01353 -327.01353 -0.00024242235 -0.0011562256 0.0010953015 -0.00066634299 -327.01353 0 Loop time of 5.0209 on 1 procs for 565 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.009467089 -327.013528243 -327.013528243 Force two-norm initial, final = 1.06252 2.16555e-06 Force max component initial, final = 0.944739 1.44118e-06 Final line search alpha, max atom move = 1 1.44118e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9762 | 3.9762 | 3.9762 | 0.0 | 79.19 Neigh | 0.33071 | 0.33071 | 0.33071 | 0.0 | 6.59 Comm | 0.19848 | 0.19848 | 0.19848 | 0.0 | 3.95 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 0.02 Other | | 0.5141 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402552 -326.8652 -326.8652 276.2568 21.239605 -222.14877 1029.6796 -326.8652 0 1402600 -326.87177 -326.87177 -3.8244532 -2.3338823 -13.109543 3.9700657 -326.87177 0 1402700 -326.87203 -326.87203 0.4207603 2.6710364 1.369065 -2.7778205 -326.87203 0 1402800 -326.87204 -326.87204 2.342177 4.5413807 -0.46668294 2.9518332 -326.87204 0 1402900 -326.87204 -326.87204 -0.81488413 -0.46794521 -2.2527578 0.27605062 -326.87204 0 1403000 -326.87204 -326.87204 -0.020891831 0.48801962 0.66359305 -1.2142882 -326.87204 0 1403100 -326.87204 -326.87204 0.066172352 0.14801345 0.086654978 -0.036151369 -326.87204 0 1403141 -326.87204 -326.87204 0.01649256 0.010314017 0.013569672 0.025593991 -326.87204 0 Loop time of 5.27184 on 1 procs for 589 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.865200831 -326.872039451 -326.872039451 Force two-norm initial, final = 1.36565 3.92053e-05 Force max component initial, final = 1.28345 3.18971e-05 Final line search alpha, max atom move = 1 3.18971e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.242 | 4.242 | 4.242 | 0.0 | 80.46 Neigh | 0.36452 | 0.36452 | 0.36452 | 0.0 | 6.91 Comm | 0.28616 | 0.28616 | 0.28616 | 0.0 | 5.43 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.0011997 | 0.0011997 | 0.0011997 | 0.0 | 0.02 Other | | 0.3778 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403141 -326.70604 -326.70604 255.97871 -159.29381 -194.25321 1121.4831 -326.70604 0 1403200 -326.71426 -326.71426 7.9963692 4.7011752 17.879591 1.4083413 -326.71426 0 1403300 -326.71444 -326.71444 0.62663064 -5.0768767 5.3497278 1.6070408 -326.71444 0 1403400 -326.71444 -326.71444 0.040350592 0.028375412 0.21297663 -0.12030026 -326.71444 0 1403500 -326.71444 -326.71444 -0.049843708 -0.11586484 -0.041957381 0.0082910991 -326.71444 0 1403600 -326.71444 -326.71444 -2.5553285e-05 0.0011407023 -0.00094314425 -0.00027421794 -326.71444 0 1403657 -326.71444 -326.71444 -5.0092261e-05 1.4969216e-05 -9.6867415e-05 -6.8378583e-05 -326.71444 0 Loop time of 4.71736 on 1 procs for 516 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.706035235 -326.714441398 -326.714441398 Force two-norm initial, final = 1.4922 1.5525e-07 Force max component initial, final = 1.39833 1.20823e-07 Final line search alpha, max atom move = 1 1.20823e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7504 | 3.7504 | 3.7504 | 0.0 | 79.50 Neigh | 0.42847 | 0.42847 | 0.42847 | 0.0 | 9.08 Comm | 0.13254 | 0.13254 | 0.13254 | 0.0 | 2.81 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.02 Other | | 0.4047 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 109 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403657 -326.54092 -326.54092 220.10556 -361.31115 -158.30592 1179.9338 -326.54092 0 1403700 -326.54927 -326.54927 29.44128 25.391882 31.016726 31.915231 -326.54927 0 1403800 -326.54963 -326.54963 -2.0231811 3.3820955 -16.007313 6.5556742 -326.54963 0 1403900 -326.54963 -326.54963 -0.23951229 -0.80711177 -0.23861929 0.3271942 -326.54963 0 1404000 -326.54963 -326.54963 0.94666033 0.48953737 1.1638689 1.1865747 -326.54963 0 1404100 -326.54963 -326.54963 0.056379293 0.21168034 -0.32229196 0.2797495 -326.54963 0 1404200 -326.54963 -326.54963 0.00017687217 0.0002579999 0.00014120435 0.00013141225 -326.54963 0 1404300 -326.54963 -326.54963 -3.117197e-06 -9.3355892e-06 1.6627853e-05 -1.6643855e-05 -326.54963 0 1404391 -326.54963 -326.54963 -4.0952684e-08 -4.3782973e-08 -3.7868295e-08 -4.1206783e-08 -326.54963 0 Loop time of 6.48915 on 1 procs for 734 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.540921732 -326.549630132 -326.549630132 Force two-norm initial, final = 1.61089 1.37755e-10 Force max component initial, final = 1.47168 5.46377e-11 Final line search alpha, max atom move = 1 5.46377e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0952 | 5.0952 | 5.0952 | 0.0 | 78.52 Neigh | 0.42881 | 0.42881 | 0.42881 | 0.0 | 6.61 Comm | 0.23578 | 0.23578 | 0.23578 | 0.0 | 3.63 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0015442 | 0.0015442 | 0.0015442 | 0.0 | 0.02 Other | | 0.7276 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404391 -326.37776 -326.37776 254.11032 -332.29955 -110.77375 1205.4043 -326.37776 0 1404400 -326.38487 -326.38487 -59.775024 -16.92509 -30.737206 -131.66278 -326.38487 0 1404500 -326.38649 -326.38649 -2.0477423 -2.9880626 3.6677884 -6.8229528 -326.38649 0 1404600 -326.38655 -326.38655 0.53497108 -0.43543058 0.88290437 1.1574394 -326.38655 0 1404700 -326.38655 -326.38655 -0.037580778 -0.14086933 0.099263166 -0.071136175 -326.38655 0 1404800 -326.38655 -326.38655 0.0025243602 0.0016683523 0.0036828894 0.0022218389 -326.38655 0 1404869 -326.38655 -326.38655 3.1507768e-07 1.5516796e-05 -2.6475963e-05 1.19044e-05 -326.38655 0 Loop time of 4.33264 on 1 procs for 478 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.377760012 -326.386551513 -326.386551513 Force two-norm initial, final = 1.62583 5.01227e-08 Force max component initial, final = 1.50385 3.30399e-08 Final line search alpha, max atom move = 1 3.30399e-08 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3527 | 3.3527 | 3.3527 | 0.0 | 77.38 Neigh | 0.40992 | 0.40992 | 0.40992 | 0.0 | 9.46 Comm | 0.24307 | 0.24307 | 0.24307 | 0.0 | 5.61 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.02 Other | | 0.3258 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404869 -326.22376 -326.22376 276.06843 -310.38784 -69.277557 1207.8707 -326.22376 0 1404900 -326.23145 -326.23145 -117.24501 -133.11503 -196.62849 -21.991526 -326.23145 0 1405000 -326.23203 -326.23203 -3.6712675 -6.0278427 -12.057608 7.0716486 -326.23203 0 1405100 -326.23204 -326.23204 -0.34834589 -0.4025147 -0.30908536 -0.33343762 -326.23204 0 1405200 -326.23205 -326.23205 0.71502797 0.54304984 0.5281966 1.0738375 -326.23205 0 1405300 -326.23205 -326.23205 -0.00078910932 -0.0061549492 -0.017925852 0.021713473 -326.23205 0 1405347 -326.23205 -326.23205 8.8955996e-05 3.5138807e-05 8.2235385e-05 0.0001494938 -326.23205 0 Loop time of 4.46499 on 1 procs for 478 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 = -326.223755481 -326.232045666 -326.232045666 Force two-norm initial, final = 1.61438 9.95572e-07 Force max component initial, final = 1.5074 1.96535e-07 Final line search alpha, max atom move = 1 1.96535e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2167 | 3.2167 | 3.2167 | 0.0 | 72.04 Neigh | 0.51605 | 0.51605 | 0.51605 | 0.0 | 11.56 Comm | 0.18806 | 0.18806 | 0.18806 | 0.0 | 4.21 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.021366 | 0.021366 | 0.021366 | 0.0 | 0.48 Other | | 0.5226 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405347 -326.08462 -326.08462 219.18121 -370.87748 -69.629001 1098.0501 -326.08462 0 1405400 -326.09121 -326.09121 -15.058645 17.518781 -63.496988 0.80227135 -326.09121 0 1405500 -326.09137 -326.09137 -0.95526056 -2.1311752 -1.3576871 0.62308058 -326.09137 0 1405600 -326.09137 -326.09137 -1.3356114 -0.74299909 0.60004275 -3.8638779 -326.09137 0 1405700 -326.09137 -326.09137 0.070944119 -1.9983268 0.48983921 1.72132 -326.09137 0 1405800 -326.09137 -326.09137 -0.49346455 0.17463473 -0.62900797 -1.0260204 -326.09137 0 1405900 -326.09137 -326.09137 0.037455886 -0.10823598 -0.034884398 0.25548803 -326.09137 0 1406000 -326.09137 -326.09137 -0.11230791 -0.11999093 -0.088220397 -0.12871239 -326.09137 0 1406082 -326.09137 -326.09137 -0.017759727 -0.01181633 -0.022616167 -0.018846685 -326.09137 0 Loop time of 6.41385 on 1 procs for 735 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 = -326.084618104 -326.091374381 -326.091374381 Force two-norm initial, final = 1.49786 5.78113e-05 Force max component initial, final = 1.37081 2.82409e-05 Final line search alpha, max atom move = 1 2.82409e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4737 | 5.4737 | 5.4737 | 0.0 | 85.34 Neigh | 0.26524 | 0.26524 | 0.26524 | 0.0 | 4.14 Comm | 0.14062 | 0.14062 | 0.14062 | 0.0 | 2.19 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.001497 | 0.001497 | 0.001497 | 0.0 | 0.02 Other | | 0.5325 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406082 -325.96388 -325.96388 204.01541 -315.72246 -44.849372 972.61807 -325.96388 0 1406100 -325.96849 -325.96849 -59.466966 -216.11175 123.11981 -85.408952 -325.96849 0 1406200 -325.96906 -325.96906 1.2298317 -17.164324 8.0195581 12.834261 -325.96906 0 1406300 -325.96908 -325.96908 -1.0432853 -0.35426599 0.58217427 -3.3577642 -325.96908 0 1406400 -325.96908 -325.96908 -0.52540547 -1.7320794 0.58262288 -0.42675991 -325.96908 0 1406500 -325.96908 -325.96908 -0.063072227 0.028981753 -0.15328034 -0.06491809 -325.96908 0 1406591 -325.96908 -325.96908 -0.0034650384 -0.011233898 -0.0098272092 0.010665992 -325.96908 0 Loop time of 4.58618 on 1 procs for 509 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 = -325.963877674 -325.969082804 -325.969082804 Force two-norm initial, final = 1.32033 2.46669e-05 Force max component initial, final = 1.21459 1.40349e-05 Final line search alpha, max atom move = 1 1.40349e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5669 | 3.5669 | 3.5669 | 0.0 | 77.78 Neigh | 0.41061 | 0.41061 | 0.41061 | 0.0 | 8.95 Comm | 0.1633 | 0.1633 | 0.1633 | 0.0 | 3.56 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.02 Other | | 0.4441 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406591 -325.86314 -325.86314 185.56809 -243.56444 -22.766605 823.03533 -325.86314 0 1406600 -325.86609 -325.86609 6.9793442 15.614568 -30.722158 36.045623 -325.86609 0 1406700 -325.86682 -325.86682 4.1734528 5.8898003 3.0345585 3.5959997 -325.86682 0 1406800 -325.86683 -325.86683 0.52581764 -0.11964111 0.76909286 0.92800116 -325.86683 0 1406900 -325.86683 -325.86683 -0.03808863 -0.1168243 0.16637116 -0.16381275 -325.86683 0 1407000 -325.86683 -325.86683 0.00067668625 -1.7278957e-05 0.0021282053 -8.0867534e-05 -325.86683 0 1407100 -325.86683 -325.86683 3.0603467e-05 0.00050251338 -0.00051349831 0.00010279532 -325.86683 0 1407200 -325.86683 -325.86683 -6.1923126e-07 3.0595658e-06 -2.8777772e-06 -2.0394825e-06 -325.86683 0 1407261 -325.86683 -325.86683 -1.6142119e-06 -2.7499733e-06 9.0617809e-08 -2.1832801e-06 -325.86683 0 Loop time of 5.82234 on 1 procs for 670 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.863141597 -325.866833921 -325.866833921 Force two-norm initial, final = 1.10784 4.40308e-09 Force max component initial, final = 1.02808 3.43635e-09 Final line search alpha, max atom move = 1 3.43635e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8878 | 4.8878 | 4.8878 | 0.0 | 83.95 Neigh | 0.24113 | 0.24113 | 0.24113 | 0.0 | 4.14 Comm | 0.11234 | 0.11234 | 0.11234 | 0.0 | 1.93 Output | 0.020666 | 0.020666 | 0.020666 | 0.0 | 0.35 Modify | 0.021714 | 0.021714 | 0.021714 | 0.0 | 0.37 Other | | 0.5386 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 70 Dangerous builds = 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 : 1407261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407261 -325.78461 -325.78461 111.30968 -222.81906 -36.757308 593.50542 -325.78461 0 1407300 -325.78664 -325.78664 -47.398111 9.4521375 -66.375448 -85.271024 -325.78664 0 1407400 -325.78671 -325.78671 -0.48557344 -0.81695317 -0.68980405 0.050036908 -325.78671 0 1407500 -325.78672 -325.78672 2.1359877 0.98425788 -0.74269366 6.1663988 -325.78672 0 1407600 -325.78672 -325.78672 0.20384126 -0.65638134 0.38542539 0.88247972 -325.78672 0 1407700 -325.78672 -325.78672 -0.027950922 -0.067898843 -0.1007256 0.084771676 -325.78672 0 1407800 -325.78672 -325.78672 -0.00090132545 -0.0012946513 -0.0013803601 -2.8964945e-05 -325.78672 0 1407900 -325.78672 -325.78672 -5.4120156e-05 -0.00014456585 -2.8873838e-05 1.1079224e-05 -325.78672 0 1408000 -325.78672 -325.78672 9.8960361e-10 1.3214489e-07 -1.7852696e-07 4.9350878e-08 -325.78672 0 1408088 -325.78672 -325.78672 1.541822e-08 1.7203259e-08 1.3761293e-08 1.5290109e-08 -325.78672 0 Loop time of 7.11234 on 1 procs for 827 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.784611264 -325.786717837 -325.786717837 Force two-norm initial, final = 0.821451 4.90337e-11 Force max component initial, final = 0.74155 2.15002e-11 Final line search alpha, max atom move = 1 2.15002e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8899 | 5.8899 | 5.8899 | 0.0 | 82.81 Neigh | 0.30295 | 0.30295 | 0.30295 | 0.0 | 4.26 Comm | 0.29538 | 0.29538 | 0.29538 | 0.0 | 4.15 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.00 Modify | 0.022097 | 0.022097 | 0.022097 | 0.0 | 0.31 Other | | 0.6017 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408088 -325.72891 -325.72891 68.687402 -168.15403 -32.219909 406.43615 -325.72891 0 1408100 -325.72975 -325.72975 -20.145413 -36.877552 -4.4872793 -19.071407 -325.72975 0 1408200 -325.72992 -325.72992 -0.75827302 -10.187933 13.768971 -5.8558568 -325.72992 0 1408300 -325.72992 -325.72992 0.25371949 0.22571583 0.69016448 -0.15472184 -325.72992 0 1408400 -325.72992 -325.72992 0.041666363 -0.35278194 0.22469845 0.25308258 -325.72992 0 1408500 -325.72992 -325.72992 0.007632771 0.074670707 -0.15152259 0.099750195 -325.72992 0 1408600 -325.72992 -325.72992 3.1514497e-05 -1.438463e-07 -0.00014892328 0.00024361062 -325.72992 0 1408700 -325.72992 -325.72992 1.1951444e-05 -1.0596528e-06 4.9554117e-05 -1.2640133e-05 -325.72992 0 1408723 -325.72992 -325.72992 1.08084e-06 7.1818675e-07 -3.0564753e-07 2.8299809e-06 -325.72992 0 Loop time of 5.4998 on 1 procs for 635 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.728910297 -325.729924052 -325.729924052 Force two-norm initial, final = 0.570984 7.33822e-09 Force max component initial, final = 0.507901 3.5363e-09 Final line search alpha, max atom move = 1 3.5363e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5401 | 4.5401 | 4.5401 | 0.0 | 82.55 Neigh | 0.28233 | 0.28233 | 0.28233 | 0.0 | 5.13 Comm | 0.14751 | 0.14751 | 0.14751 | 0.0 | 2.68 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0013354 | 0.0013354 | 0.0013354 | 0.0 | 0.02 Other | | 0.5283 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408723 -325.69661 -325.69661 59.181882 -81.905947 -7.7371006 267.18869 -325.69661 0 1408800 -325.69701 -325.69701 -0.60161323 0.78922881 -5.627111 3.0330425 -325.69701 0 1408900 -325.69702 -325.69702 1.7154056 0.89270366 1.0731034 3.1804097 -325.69702 0 1409000 -325.69702 -325.69702 0.15140544 -0.62456754 0.95019842 0.12858544 -325.69702 0 1409100 -325.69702 -325.69702 0.070563861 0.30830177 -0.084612767 -0.011997425 -325.69702 0 1409200 -325.69702 -325.69702 0.08386965 0.031766937 0.18929157 0.030550447 -325.69702 0 1409300 -325.69702 -325.69702 0.017296329 -0.030952568 0.08023287 0.0026086846 -325.69702 0 1409400 -325.69702 -325.69702 0.0081439157 -0.011187614 0.049779483 -0.014160123 -325.69702 0 1409500 -325.69702 -325.69702 -1.255861e-06 -1.9730257e-06 -7.2107417e-07 -1.0734831e-06 -325.69702 0 1409600 -325.69702 -325.69702 -7.3088503e-09 -1.6083042e-08 2.2573562e-09 -8.1008648e-09 -325.69702 0 1409643 -325.69702 -325.69702 8.7764994e-09 2.5315916e-09 1.1495525e-08 1.2302382e-08 -325.69702 0 Loop time of 7.83388 on 1 procs for 920 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.696612848 -325.69701849 -325.69701849 Force two-norm initial, final = 0.361049 2.93636e-11 Force max component initial, final = 0.333927 1.5375e-11 Final line search alpha, max atom move = 1 1.5375e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6319 | 6.6319 | 6.6319 | 0.0 | 84.66 Neigh | 0.24516 | 0.24516 | 0.24516 | 0.0 | 3.13 Comm | 0.18459 | 0.18459 | 0.18459 | 0.0 | 2.36 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.0018849 | 0.0018849 | 0.0018849 | 0.0 | 0.02 Other | | 0.77 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1409643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409643 -325.68772 -325.68772 16.584701 -20.86223 -4.3080829 74.924416 -325.68772 0 1409700 -325.68776 -325.68776 -0.83800924 -1.4848993 -1.304437 0.27530853 -325.68776 0 1409800 -325.68776 -325.68776 0.24829834 -0.044297256 0.94733347 -0.15814119 -325.68776 0 1409900 -325.68776 -325.68776 -0.089370217 -0.052900125 -0.18904908 -0.026161448 -325.68776 0 1410000 -325.68776 -325.68776 0.0048211188 0.019212807 0.019522942 -0.024272393 -325.68776 0 1410081 -325.68776 -325.68776 -0.0004833011 0.00043054826 0.0027612978 -0.0046417493 -325.68776 0 Loop time of 3.71068 on 1 procs for 438 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.687716578 -325.687763257 -325.687763257 Force two-norm initial, final = 0.102107 1.20242e-05 Force max component initial, final = 0.093647 5.80163e-06 Final line search alpha, max atom move = 1 5.80163e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1661 | 3.1661 | 3.1661 | 0.0 | 85.32 Neigh | 0.050916 | 0.050916 | 0.050916 | 0.0 | 1.37 Comm | 0.14322 | 0.14322 | 0.14322 | 0.0 | 3.86 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.02 Other | | 0.3494 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410081 -325.70213 -325.70213 -25.622256 39.921721 -1.1337203 -115.65477 -325.70213 0 1410100 -325.70221 -325.70221 -6.2905858 8.0974069 -0.42587191 -26.543293 -325.70221 0 1410200 -325.70222 -325.70222 -2.0156435 -3.1072963 -0.64868326 -2.2909508 -325.70222 0 1410300 -325.70222 -325.70222 0.51697465 1.2307337 0.42474277 -0.10455247 -325.70222 0 1410400 -325.70222 -325.70222 0.17493033 -1.0694809 0.11738396 1.476888 -325.70222 0 1410500 -325.70222 -325.70222 -0.11420519 -0.049054247 -0.15553253 -0.13802878 -325.70222 0 1410600 -325.70222 -325.70222 0.0024931562 -0.0026603936 0.0050948158 0.0050450463 -325.70222 0 1410687 -325.70222 -325.70222 0.0012530519 0.0011036255 0.0019121715 0.00074335862 -325.70222 0 Loop time of 5.17204 on 1 procs for 606 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 = -325.702134225 -325.70222423 -325.70222423 Force two-norm initial, final = 0.158672 2.92115e-06 Force max component initial, final = 0.144559 2.38999e-06 Final line search alpha, max atom move = 1 2.38999e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4265 | 4.4265 | 4.4265 | 0.0 | 85.59 Neigh | 0.14149 | 0.14149 | 0.14149 | 0.0 | 2.74 Comm | 0.14442 | 0.14442 | 0.14442 | 0.0 | 2.79 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.02 Other | | 0.4582 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410687 -325.73975 -325.73975 -66.863614 98.729293 2.3536916 -301.67383 -325.73975 0 1410700 -325.74018 -325.74018 -15.4841 -26.343792 -41.156558 21.048052 -325.74018 0 1410800 -325.74027 -325.74027 0.42659542 1.9672354 1.2548036 -1.9422527 -325.74027 0 1410900 -325.74028 -325.74028 0.42189649 -0.85454066 0.22677475 1.8934554 -325.74028 0 1411000 -325.74028 -325.74028 -0.95925959 -1.5697737 -0.73586765 -0.57213743 -325.74028 0 1411100 -325.74028 -325.74028 0.14184783 0.16898183 -0.022053069 0.27861473 -325.74028 0 1411200 -325.74028 -325.74028 -0.020904821 -0.027198159 -0.014268912 -0.021247391 -325.74028 0 1411284 -325.74028 -325.74028 0.0019827674 0.0023420589 0.0025562712 0.001049972 -325.74028 0 Loop time of 5.05829 on 1 procs for 597 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.739750344 -325.740277588 -325.740277588 Force two-norm initial, final = 0.409613 8.28151e-06 Force max component initial, final = 0.377053 3.19478e-06 Final line search alpha, max atom move = 1 3.19478e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1591 | 4.1591 | 4.1591 | 0.0 | 82.22 Neigh | 0.16301 | 0.16301 | 0.16301 | 0.0 | 3.22 Comm | 0.26625 | 0.26625 | 0.26625 | 0.0 | 5.26 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.021637 | 0.021637 | 0.021637 | 0.0 | 0.43 Other | | 0.4481 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1411284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411284 -325.80082 -325.80082 -74.04551 194.95291 12.74546 -429.8349 -325.80082 0 1411300 -325.80182 -325.80182 -15.83173 -156.05675 -24.859824 133.42139 -325.80182 0 1411400 -325.802 -325.802 -1.5735018 -0.68318624 -1.4427415 -2.5945776 -325.802 0 1411500 -325.802 -325.802 -0.33304188 -0.43878909 -0.49333199 -0.067004559 -325.802 0 1411600 -325.802 -325.802 -0.032537832 0.012825977 -0.0098874883 -0.10055198 -325.802 0 1411700 -325.802 -325.802 -0.010367648 -0.014758891 -0.0073567436 -0.0089873079 -325.802 0 1411767 -325.802 -325.802 -0.00063057558 0.0032303604 -0.0073920879 0.0022700008 -325.802 0 Loop time of 4.1738 on 1 procs for 483 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.800815586 -325.801997749 -325.801997749 Force two-norm initial, final = 0.610478 1.04923e-05 Force max component initial, final = 0.537185 9.23755e-06 Final line search alpha, max atom move = 1 9.23755e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3791 | 3.3791 | 3.3791 | 0.0 | 80.96 Neigh | 0.22514 | 0.22514 | 0.22514 | 0.0 | 5.39 Comm | 0.082303 | 0.082303 | 0.082303 | 0.0 | 1.97 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.03 Other | | 0.486 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 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 : 1411767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411767 -325.88469 -325.88469 -113.25665 242.24379 18.162887 -600.17662 -325.88469 0 1411800 -325.88678 -325.88678 36.913466 8.4408113 67.443089 34.856497 -325.88678 0 1411900 -325.88698 -325.88698 -6.1739814 -5.2804567 -9.7562069 -3.4852807 -325.88698 0 1412000 -325.88698 -325.88698 -0.019827307 0.023573064 -0.073673096 -0.0093818898 -325.88698 0 1412100 -325.88698 -325.88698 -0.01107266 -0.035510021 0.0095151546 -0.0072231127 -325.88698 0 1412200 -325.88698 -325.88698 1.6305453e-05 -0.00024402835 0.00012992142 0.00016302329 -325.88698 0 1412300 -325.88698 -325.88698 4.4943924e-07 -1.4618249e-05 1.7916638e-05 -1.9500716e-06 -325.88698 0 1412400 -325.88698 -325.88698 8.3405141e-08 -3.3986201e-08 -1.181457e-07 4.0234732e-07 -325.88698 0 1412444 -325.88698 -325.88698 5.2408378e-10 5.0192096e-08 -4.4337165e-08 -4.28268e-09 -325.88698 0 Loop time of 5.96625 on 1 procs for 677 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.884689386 -325.886982363 -325.886982363 Force two-norm initial, final = 0.836848 1.01231e-10 Force max component initial, final = 0.74998 6.27012e-11 Final line search alpha, max atom move = 1 6.27012e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.794 | 4.794 | 4.794 | 0.0 | 80.35 Neigh | 0.40985 | 0.40985 | 0.40985 | 0.0 | 6.87 Comm | 0.20439 | 0.20439 | 0.20439 | 0.0 | 3.43 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.00 Modify | 0.038119 | 0.038119 | 0.038119 | 0.0 | 0.64 Other | | 0.5197 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412444 -325.99067 -325.99067 -149.91855 284.78134 22.308631 -756.84563 -325.99067 0 1412500 -325.99414 -325.99414 -19.678464 43.861049 -67.113133 -35.783308 -325.99414 0 1412600 -325.99426 -325.99426 -3.3839009 1.5802376 -15.343141 3.6112006 -325.99426 0 1412700 -325.99427 -325.99427 0.28352997 0.14781144 0.57210659 0.13067188 -325.99427 0 1412800 -325.99427 -325.99427 -0.053913808 0.26043311 0.13323403 -0.55540857 -325.99427 0 1412900 -325.99427 -325.99427 0.0046685452 0.0040402669 -0.024889282 0.03485465 -325.99427 0 1412910 -325.99427 -325.99427 0.0030862468 -0.015630987 0.011993715 0.012896012 -325.99427 0 Loop time of 4.23865 on 1 procs for 466 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.990674149 -325.994267373 -325.994267373 Force two-norm initial, final = 1.04505 4.08515e-05 Force max component initial, final = 0.945587 1.95216e-05 Final line search alpha, max atom move = 1 1.95216e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3156 | 3.3156 | 3.3156 | 0.0 | 78.22 Neigh | 0.39445 | 0.39445 | 0.39445 | 0.0 | 9.31 Comm | 0.1497 | 0.1497 | 0.1497 | 0.0 | 3.53 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.02 Other | | 0.3778 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412910 -326.11674 -326.11674 -164.92668 345.69333 43.534285 -884.00766 -326.11674 0 1413000 -326.12174 -326.12174 -22.076114 -13.740668 -2.6859327 -49.801741 -326.12174 0 1413100 -326.1218 -326.1218 -0.1998224 0.11940094 0.2709581 -0.98982625 -326.1218 0 1413200 -326.1218 -326.1218 0.73294168 -0.07810144 1.9838457 0.29308073 -326.1218 0 1413300 -326.1218 -326.1218 -0.53365429 -0.50575467 -0.63787776 -0.45733043 -326.1218 0 1413400 -326.1218 -326.1218 -0.00081384323 -0.00016065804 -0.00075150246 -0.0015293692 -326.1218 0 1413464 -326.1218 -326.1218 -0.00020369715 -0.00045217234 0.00079868339 -0.0009576025 -326.1218 0 Loop time of 4.92351 on 1 procs for 554 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.116744126 -326.121800308 -326.121800308 Force two-norm initial, final = 1.22679 1.75594e-06 Force max component initial, final = 1.10421 1.19627e-06 Final line search alpha, max atom move = 1 1.19627e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7748 | 3.7748 | 3.7748 | 0.0 | 76.67 Neigh | 0.44554 | 0.44554 | 0.44554 | 0.0 | 9.05 Comm | 0.36143 | 0.36143 | 0.36143 | 0.0 | 7.34 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.0011516 | 0.0011516 | 0.0011516 | 0.0 | 0.02 Other | | 0.3404 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 93 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413464 -326.26114 -326.26114 -192.9703 358.27831 57.009902 -994.19912 -326.26114 0 1413500 -326.2669 -326.2669 -25.507047 -68.968571 -63.304918 55.752348 -326.2669 0 1413600 -326.26756 -326.26756 2.2097705 -4.8815356 8.2267647 3.2840825 -326.26756 0 1413700 -326.26758 -326.26758 0.84195886 2.6120229 3.3245838 -3.4107301 -326.26758 0 1413800 -326.26758 -326.26758 -0.021305598 -0.45802834 0.20613712 0.18797443 -326.26758 0 1413900 -326.26758 -326.26758 -0.001045738 -0.0042481018 0.005165372 -0.0040544842 -326.26758 0 1414000 -326.26758 -326.26758 3.3896905e-05 1.2089277e-05 -1.9748517e-05 0.00010934996 -326.26758 0 1414100 -326.26758 -326.26758 1.7934116e-07 7.5851026e-07 -3.6251379e-07 1.42027e-07 -326.26758 0 1414175 -326.26758 -326.26758 9.4301697e-08 9.8239799e-08 7.5186968e-08 1.0947833e-07 -326.26758 0 Loop time of 6.18948 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.261142495 -326.267576506 -326.267576506 Force two-norm initial, final = 1.3672 2.06572e-10 Force max component initial, final = 1.2415 1.36731e-10 Final line search alpha, max atom move = 1 1.36731e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0314 | 5.0314 | 5.0314 | 0.0 | 81.29 Neigh | 0.37424 | 0.37424 | 0.37424 | 0.0 | 6.05 Comm | 0.23806 | 0.23806 | 0.23806 | 0.0 | 3.85 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0014713 | 0.0014713 | 0.0014713 | 0.0 | 0.02 Other | | 0.544 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 99 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414175 -326.41771 -326.41771 -259.5788 278.3878 63.962698 -1121.0869 -326.41771 0 1414200 -326.42508 -326.42508 11.90341 -1.5446933 42.905423 -5.6504988 -326.42508 0 1414300 -326.42569 -326.42569 3.0579469 0.035986104 3.4768363 5.6610182 -326.42569 0 1414400 -326.4257 -326.4257 0.74269432 -0.26893139 1.0165756 1.4804387 -326.4257 0 1414500 -326.4257 -326.4257 0.14938397 1.2882716 -0.6264728 -0.2136469 -326.4257 0 1414600 -326.4257 -326.4257 0.35914957 0.45811583 0.064433743 0.55489913 -326.4257 0 1414674 -326.4257 -326.4257 -0.0050948721 0.035630622 -0.080302688 0.029387451 -326.4257 0 Loop time of 4.39818 on 1 procs for 499 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.417707876 -326.425700754 -326.425700754 Force two-norm initial, final = 1.49462 0.000115948 Force max component initial, final = 1.39956 0.000100221 Final line search alpha, max atom move = 1 0.000100221 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5877 | 3.5877 | 3.5877 | 0.0 | 81.57 Neigh | 0.21282 | 0.21282 | 0.21282 | 0.0 | 4.84 Comm | 0.17837 | 0.17837 | 0.17837 | 0.0 | 4.06 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.02 Other | | 0.4181 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414674 -326.5815 -326.5815 -248.91654 297.11124 97.762684 -1141.6236 -326.5815 0 1414700 -326.58923 -326.58923 -2.2680565 -19.69963 20.961105 -8.0656437 -326.58923 0 1414800 -326.59004 -326.59004 -0.12286364 -1.8937164 2.3117478 -0.78662232 -326.59004 0 1414900 -326.59005 -326.59005 -2.0103687 -2.1891292 -2.0639872 -1.7779897 -326.59005 0 1415000 -326.59005 -326.59005 -1.431969 -1.2168641 -0.62206325 -2.4569797 -326.59005 0 1415100 -326.59005 -326.59005 0.18211533 0.21880323 0.22834843 0.099194346 -326.59005 0 1415200 -326.59005 -326.59005 0.058937848 0.050992523 0.058601057 0.067219963 -326.59005 0 1415245 -326.59005 -326.59005 -0.064550738 -0.066264369 -0.069773764 -0.057614081 -326.59005 0 Loop time of 5.09588 on 1 procs for 571 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.581497628 -326.590050211 -326.590050211 Force two-norm initial, final = 1.52962 0.000151205 Force max component initial, final = 1.4247 8.70504e-05 Final line search alpha, max atom move = 1 8.70504e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.18 | 4.18 | 4.18 | 0.0 | 82.03 Neigh | 0.4658 | 0.4658 | 0.4658 | 0.0 | 9.14 Comm | 0.10946 | 0.10946 | 0.10946 | 0.0 | 2.15 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 0.02 Other | | 0.3392 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415245 -326.74659 -326.74659 -281.73934 199.09802 127.3896 -1171.7056 -326.74659 0 1415300 -326.75512 -326.75512 41.28927 145.28934 12.496621 -33.918145 -326.75512 0 1415400 -326.75545 -326.75545 0.59008926 -1.2787537 -6.2173934 9.2664149 -326.75545 0 1415500 -326.75547 -326.75547 1.6886575 -0.18812977 1.4332512 3.8208511 -326.75547 0 1415600 -326.75547 -326.75547 -0.14635243 0.15813298 -0.057543679 -0.53964659 -326.75547 0 1415700 -326.75547 -326.75547 0.047072909 0.1341453 -0.26545529 0.27252872 -326.75547 0 1415800 -326.75547 -326.75547 0.014110045 0.15084028 0.029118927 -0.13762907 -326.75547 0 1415900 -326.75547 -326.75547 0.031085207 -0.002607818 0.036591903 0.059271538 -326.75547 0 1416000 -326.75547 -326.75547 0.0059740485 0.010575331 0.012523342 -0.005176527 -326.75547 0 1416010 -326.75547 -326.75547 3.3553506e-05 0.00034264296 0.00036269878 -0.00060468122 -326.75547 0 Loop time of 6.78692 on 1 procs for 765 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.746585501 -326.755470723 -326.755470723 Force two-norm initial, final = 1.54364 2.54683e-06 Force max component initial, final = 1.46176 7.54512e-07 Final line search alpha, max atom move = 1 7.54512e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4223 | 5.4223 | 5.4223 | 0.0 | 79.89 Neigh | 0.47343 | 0.47343 | 0.47343 | 0.0 | 6.98 Comm | 0.20994 | 0.20994 | 0.20994 | 0.0 | 3.09 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.01 Modify | 0.0015721 | 0.0015721 | 0.0015721 | 0.0 | 0.02 Other | | 0.6793 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 128 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416010 -326.90511 -326.90511 -335.89222 -1.6834136 153.06069 -1159.0539 -326.90511 0 1416100 -326.91354 -326.91354 1.5978169 0.29276805 4.9604947 -0.45981197 -326.91354 0 1416200 -326.91368 -326.91368 0.35307029 -0.39311452 1.5554363 -0.1031109 -326.91368 0 1416300 -326.91369 -326.91369 -0.15132403 0.2237981 -0.21038291 -0.46738728 -326.91369 0 1416400 -326.91369 -326.91369 -0.013368344 -0.017266066 0.071136077 -0.093975044 -326.91369 0 1416500 -326.91369 -326.91369 -0.00016203776 0.0016510814 0.00051250041 -0.0026496951 -326.91369 0 1416600 -326.91369 -326.91369 -3.3579235e-06 -2.8932204e-06 -2.1937071e-06 -4.9868431e-06 -326.91369 0 1416700 -326.91369 -326.91369 4.4126611e-07 1.3864069e-06 -5.3301891e-07 4.7041038e-07 -326.91369 0 1416800 -326.91369 -326.91369 4.9001053e-08 1.8598783e-08 7.3351196e-08 5.5053182e-08 -326.91369 0 1416875 -326.91369 -326.91369 -1.2245908e-09 -9.7585454e-10 -1.2461339e-09 -1.4517838e-09 -326.91369 0 Loop time of 7.43945 on 1 procs for 865 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.905105405 -326.913686348 -326.913686348 Force two-norm initial, final = 1.50803 3.92693e-12 Force max component initial, final = 1.44547 1.81077e-12 Final line search alpha, max atom move = 1 1.81077e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1444 | 6.1444 | 6.1444 | 0.0 | 82.59 Neigh | 0.40437 | 0.40437 | 0.40437 | 0.0 | 5.44 Comm | 0.21236 | 0.21236 | 0.21236 | 0.0 | 2.85 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0018182 | 0.0018182 | 0.0018182 | 0.0 | 0.02 Other | | 0.6762 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 1416875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416875 -327.04757 -327.04757 -274.33354 -50.593009 201.32207 -973.72967 -327.04757 0 1416900 -327.05325 -327.05325 -42.056297 -140.34406 15.551177 -1.3760103 -327.05325 0 1417000 -327.05385 -327.05385 -5.7092408 -3.1100082 -3.1203291 -10.897385 -327.05385 0 1417100 -327.05388 -327.05388 -2.0015651 2.5138657 -2.4793874 -6.0391736 -327.05388 0 1417200 -327.05388 -327.05388 -0.35134898 -0.31837815 -0.54605306 -0.18961574 -327.05388 0 1417300 -327.05388 -327.05388 0.041517873 0.041261583 -0.018497111 0.10178915 -327.05388 0 1417313 -327.05388 -327.05388 -0.020204752 -0.017425147 -0.034635185 -0.0085539256 -327.05388 0 Loop time of 4.0836 on 1 procs for 438 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.047565576 -327.053884364 -327.053884364 Force two-norm initial, final = 1.28578 5.08521e-05 Force max component initial, final = 1.21386 4.31589e-05 Final line search alpha, max atom move = 1 4.31589e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9658 | 2.9658 | 2.9658 | 0.0 | 72.63 Neigh | 0.47045 | 0.47045 | 0.47045 | 0.0 | 11.52 Comm | 0.26385 | 0.26385 | 0.26385 | 0.0 | 6.46 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.02 Other | | 0.3825 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417313 -327.1611 -327.1611 -195.31747 -119.0437 257.79696 -724.70567 -327.1611 0 1417400 -327.16477 -327.16477 -43.112797 -36.468701 -69.473872 -23.395816 -327.16477 0 1417500 -327.16484 -327.16484 0.18365917 -0.22822342 -0.087821116 0.86702206 -327.16484 0 1417600 -327.16484 -327.16484 0.081957553 0.16142416 0.020056517 0.064391985 -327.16484 0 1417700 -327.16485 -327.16485 -0.055595334 -0.0047117125 -0.094902857 -0.067171434 -327.16485 0 1417800 -327.16485 -327.16485 -0.00025892298 0.0012773713 -0.00075905209 -0.0012950881 -327.16485 0 1417817 -327.16485 -327.16485 8.0549509e-05 3.2172118e-05 0.00012969271 7.9783704e-05 -327.16485 0 Loop time of 4.6873 on 1 procs for 504 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 = -327.161104903 -327.16484502 -327.16484502 Force two-norm initial, final = 1.00492 2.10332e-07 Force max component initial, final = 0.903145 1.61566e-07 Final line search alpha, max atom move = 1 1.61566e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5243 | 3.5243 | 3.5243 | 0.0 | 75.19 Neigh | 0.52337 | 0.52337 | 0.52337 | 0.0 | 11.17 Comm | 0.1494 | 0.1494 | 0.1494 | 0.0 | 3.19 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.021374 | 0.021374 | 0.021374 | 0.0 | 0.46 Other | | 0.4687 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417817 -327.23598 -327.23598 -134.90935 -205.81775 277.35738 -476.2677 -327.23598 0 1417900 -327.23763 -327.23763 -0.9621938 -8.2113669 4.0460746 1.2787109 -327.23763 0 1418000 -327.23766 -327.23766 0.90007435 1.6887143 -0.22949415 1.2410029 -327.23766 0 1418100 -327.23766 -327.23766 -0.38849955 0.041966331 -0.8317819 -0.37568308 -327.23766 0 1418200 -327.23766 -327.23766 -0.064622559 -0.031258225 0.052253685 -0.21486314 -327.23766 0 1418300 -327.23766 -327.23766 0.0017462475 -0.00046121747 0.020158193 -0.014458233 -327.23766 0 1418400 -327.23766 -327.23766 -0.077190559 -0.14321487 -0.04168791 -0.0466689 -327.23766 0 1418474 -327.23766 -327.23766 -0.01773277 -0.014939363 -0.014204914 -0.024054033 -327.23766 0 Loop time of 5.70764 on 1 procs for 657 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.235981084 -327.23765673 -327.23765673 Force two-norm initial, final = 0.75357 4.5119e-05 Force max component initial, final = 0.59341 2.9973e-05 Final line search alpha, max atom move = 1 2.9973e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5618 | 4.5618 | 4.5618 | 0.0 | 79.92 Neigh | 0.4287 | 0.4287 | 0.4287 | 0.0 | 7.51 Comm | 0.18202 | 0.18202 | 0.18202 | 0.0 | 3.19 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.00 Modify | 0.021736 | 0.021736 | 0.021736 | 0.0 | 0.38 Other | | 0.5132 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418474 -327.26992 -327.26992 -54.402842 -270.75685 313.84847 -206.30014 -327.26992 0 1418500 -327.27031 -327.27031 -16.438032 -54.626235 -8.8255263 14.137664 -327.27031 0 1418600 -327.27034 -327.27034 -1.5653844 -3.4976501 -1.2657012 0.067197997 -327.27034 0 1418700 -327.27034 -327.27034 -0.93167669 -1.1972244 -0.31547406 -1.2823316 -327.27034 0 1418800 -327.27034 -327.27034 -0.041543292 -0.069759277 -0.26640717 0.21153657 -327.27034 0 1418900 -327.27034 -327.27034 -1.3012851e-05 -0.00014219557 6.6561982e-05 3.6595035e-05 -327.27034 0 1419000 -327.27034 -327.27034 4.0064892e-06 5.2418916e-06 3.1278165e-06 3.6497595e-06 -327.27034 0 1419100 -327.27034 -327.27034 6.023083e-09 1.3592672e-08 1.1452818e-08 -6.9762414e-09 -327.27034 0 1419200 -327.27034 -327.27034 1.6424068e-09 5.1229353e-09 -1.8096273e-09 1.6139124e-09 -327.27034 0 1419212 -327.27034 -327.27034 1.6744606e-10 -9.1970281e-10 -4.5165484e-10 1.8736958e-09 -327.27034 0 Loop time of 6.36502 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 = -327.269916182 -327.270342591 -327.270342591 Force two-norm initial, final = 0.582518 3.11068e-12 Force max component initial, final = 0.390988 2.33432e-12 Final line search alpha, max atom move = 1 2.33432e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.245 | 5.245 | 5.245 | 0.0 | 82.40 Neigh | 0.34745 | 0.34745 | 0.34745 | 0.0 | 5.46 Comm | 0.16928 | 0.16928 | 0.16928 | 0.0 | 2.66 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.021957 | 0.021957 | 0.021957 | 0.0 | 0.34 Other | | 0.5811 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419212 -327.26551 -327.26551 22.803883 -349.79931 370.013 48.197961 -327.26551 0 1419300 -327.26567 -327.26567 0.68185515 0.30670175 3.7709334 -2.0320697 -327.26567 0 1419400 -327.26567 -327.26567 -0.50061785 -0.52040772 -0.43133569 -0.55011015 -327.26567 0 1419500 -327.26567 -327.26567 -0.00156489 -0.0098614983 0.04412096 -0.038954132 -327.26567 0 1419600 -327.26567 -327.26567 -0.00014164256 0.00021410223 -0.00097079197 0.00033176206 -327.26567 0 1419606 -327.26567 -327.26567 -0.0050342319 -0.0024633898 -0.0065474105 -0.0060918953 -327.26567 0 Loop time of 3.29478 on 1 procs for 394 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.265507135 -327.26567069 -327.26567069 Force two-norm initial, final = 0.637772 1.75273e-05 Force max component initial, final = 0.460931 8.15418e-06 Final line search alpha, max atom move = 1 8.15418e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.823 | 2.823 | 2.823 | 0.0 | 85.68 Neigh | 0.048042 | 0.048042 | 0.048042 | 0.0 | 1.46 Comm | 0.12081 | 0.12081 | 0.12081 | 0.0 | 3.67 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.02 Other | | 0.302 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419606 -327.22893 -327.22893 58.656134 -448.82748 376.70292 248.09297 -327.22893 0 1419700 -327.22952 -327.22952 5.5315896 7.5645387 3.5801147 5.4501153 -327.22952 0 1419800 -327.22953 -327.22953 -0.11083235 2.1178824 -4.5784401 2.1280606 -327.22953 0 1419900 -327.22953 -327.22953 -0.16002378 0.80428747 -0.15023945 -1.1341194 -327.22953 0 1420000 -327.22953 -327.22953 -0.46325279 -1.1301765 0.16507893 -0.42466081 -327.22953 0 1420100 -327.22953 -327.22953 -0.043379705 -0.034266884 -0.022959447 -0.072912783 -327.22953 0 1420200 -327.22953 -327.22953 -0.00033681698 -0.00055875005 -0.0011417003 0.00068999945 -327.22953 0 1420233 -327.22953 -327.22953 2.2527719e-05 0.00010970732 -2.3280512e-05 -1.8843651e-05 -327.22953 0 Loop time of 5.43903 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 = -327.228927773 -327.229529303 -327.229529303 Force two-norm initial, final = 0.798145 5.56064e-07 Force max component initial, final = 0.559124 1.36722e-07 Final line search alpha, max atom move = 1 1.36722e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3923 | 4.3923 | 4.3923 | 0.0 | 80.75 Neigh | 0.27005 | 0.27005 | 0.27005 | 0.0 | 4.96 Comm | 0.18692 | 0.18692 | 0.18692 | 0.0 | 3.44 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.00 Modify | 0.021667 | 0.021667 | 0.021667 | 0.0 | 0.40 Other | | 0.5679 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4187 ave 4187 max 4187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420233 -327.28157 -327.28157 -85.796032 -0.58255209 84.849891 -341.65543 -327.28157 0 1420300 -327.28238 -327.28238 0.090594215 -1.0817893 0.86829139 0.48528059 -327.28238 0 1420400 -327.2824 -327.2824 -0.27168986 -0.46810767 0.062685919 -0.40964784 -327.2824 0 1420500 -327.2824 -327.2824 0.0047179329 0.11457475 -0.21987923 0.11945828 -327.2824 0 1420600 -327.2824 -327.2824 0.31829081 0.37589835 0.070217536 0.50875656 -327.2824 0 1420700 -327.2824 -327.2824 0.0013832538 0.0019482284 0.00059013715 0.0016113957 -327.2824 0 1420763 -327.2824 -327.2824 -8.6935933e-05 -0.00049757448 -0.00012045774 0.00035722443 -327.2824 0 Loop time of 4.56776 on 1 procs for 530 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.281566175 -327.282401588 -327.282401588 Force two-norm initial, final = 0.456048 8.11475e-07 Force max component initial, final = 0.42564 6.19831e-07 Final line search alpha, max atom move = 1 6.19831e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7595 | 3.7595 | 3.7595 | 0.0 | 82.31 Neigh | 0.23025 | 0.23025 | 0.23025 | 0.0 | 5.04 Comm | 0.12616 | 0.12616 | 0.12616 | 0.0 | 2.76 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.021471 | 0.021471 | 0.021471 | 0.0 | 0.47 Other | | 0.4302 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 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 : 1420763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420763 -327.23113 -327.23113 83.789337 -478.76502 393.69554 336.43749 -327.23113 0 1420800 -327.23202 -327.23202 -19.032734 -55.369078 1.4655685 -3.1946923 -327.23202 0 1420900 -327.23208 -327.23208 2.3486954 0.62113145 2.3809554 4.0439992 -327.23208 0 1421000 -327.23208 -327.23208 0.40681843 0.59987177 0.54788842 0.072695097 -327.23208 0 1421100 -327.23208 -327.23208 0.028952411 0.082166903 0.071099163 -0.066408832 -327.23208 0 1421200 -327.23208 -327.23208 -0.00049258557 -0.004099913 0.0033282065 -0.00070605017 -327.23208 0 1421221 -327.23208 -327.23208 0.00014817361 -6.371534e-05 -9.1953436e-06 0.00051743151 -327.23208 0 Loop time of 3.91659 on 1 procs for 458 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.231125316 -327.232078252 -327.232078252 Force two-norm initial, final = 0.88729 1.08254e-06 Force max component initial, final = 0.596401 6.44518e-07 Final line search alpha, max atom move = 1 6.44518e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2022 | 3.2022 | 3.2022 | 0.0 | 81.76 Neigh | 0.19961 | 0.19961 | 0.19961 | 0.0 | 5.10 Comm | 0.16605 | 0.16605 | 0.16605 | 0.0 | 4.24 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.03 Other | | 0.3476 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421221 -327.16698 -327.16698 107.86788 -464.20737 363.75278 424.05824 -327.16698 0 1421300 -327.16831 -327.16831 -0.81942682 -0.46466939 -1.0134778 -0.98013326 -327.16831 0 1421400 -327.16833 -327.16833 0.11659569 1.4250772 0.26128965 -1.3365798 -327.16833 0 1421500 -327.16833 -327.16833 0.75889473 0.66368492 -0.63606295 2.2490622 -327.16833 0 1421600 -327.16833 -327.16833 0.24418486 0.35500588 0.31763114 0.059917565 -327.16833 0 1421700 -327.16833 -327.16833 0.035041157 -0.14004066 0.17190647 0.073257667 -327.16833 0 1421800 -327.16833 -327.16833 0.01015237 -0.0026344109 -0.01419154 0.04728306 -327.16833 0 1421856 -327.16833 -327.16833 0.0066160279 0.0091849779 0.00084907598 0.0098140299 -327.16833 0 Loop time of 5.44744 on 1 procs for 635 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.166976401 -327.168330393 -327.168330393 Force two-norm initial, final = 0.918105 2.09769e-05 Force max component initial, final = 0.578315 1.22253e-05 Final line search alpha, max atom move = 1 1.22253e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5148 | 4.5148 | 4.5148 | 0.0 | 82.88 Neigh | 0.16843 | 0.16843 | 0.16843 | 0.0 | 3.09 Comm | 0.19131 | 0.19131 | 0.19131 | 0.0 | 3.51 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0012865 | 0.0012865 | 0.0012865 | 0.0 | 0.02 Other | | 0.5714 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 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 : 1421856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421856 -327.09927 -327.09927 115.92444 -420.07774 319.69911 448.15196 -327.09927 0 1421900 -327.10064 -327.10064 -5.3240576 -5.7092629 6.7772401 -17.04015 -327.10064 0 1422000 -327.1007 -327.1007 0.74075817 1.7705392 1.1843031 -0.7325678 -327.1007 0 1422100 -327.1007 -327.1007 -0.15465465 -0.43391001 -0.64531917 0.61526523 -327.1007 0 1422200 -327.1007 -327.1007 -0.071129315 0.91079185 -0.066158157 -1.0580216 -327.1007 0 1422300 -327.1007 -327.1007 -0.0013290861 -0.0085782158 -0.008067452 0.012658409 -327.1007 0 1422400 -327.1007 -327.1007 1.5314106e-05 -0.00012590733 -2.8827468e-05 0.00020067712 -327.1007 0 1422487 -327.1007 -327.1007 4.3862487e-07 1.0240195e-05 4.2354117e-07 -9.3478618e-06 -327.1007 0 Loop time of 5.46956 on 1 procs for 631 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.099269839 -327.100703811 -327.100703811 Force two-norm initial, final = 0.877955 2.23135e-08 Force max component initial, final = 0.558374 1.27639e-08 Final line search alpha, max atom move = 1 1.27639e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5152 | 4.5152 | 4.5152 | 0.0 | 82.55 Neigh | 0.29197 | 0.29197 | 0.29197 | 0.0 | 5.34 Comm | 0.26934 | 0.26934 | 0.26934 | 0.0 | 4.92 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0012884 | 0.0012884 | 0.0012884 | 0.0 | 0.02 Other | | 0.3915 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 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 : 1422487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422487 -327.03599 -327.03599 127.05245 -330.49732 287.3595 424.29518 -327.03599 0 1422500 -327.03704 -327.03704 -193.46082 -183.75094 -175.85188 -220.77963 -327.03704 0 1422600 -327.03723 -327.03723 3.6812858 -6.3983981 7.0252461 10.417009 -327.03723 0 1422700 -327.03723 -327.03723 0.64355365 -3.0314537 1.2484985 3.7136161 -327.03723 0 1422800 -327.03723 -327.03723 -0.014815275 0.4097169 0.077685214 -0.53184794 -327.03723 0 1422900 -327.03723 -327.03723 0.0013666155 -0.0013055569 0.0045989777 0.00080642568 -327.03723 0 1423000 -327.03723 -327.03723 2.8652586e-05 -0.00016107772 0.0002902666 -4.3231125e-05 -327.03723 0 1423093 -327.03723 -327.03723 1.2121972e-06 -2.156923e-07 3.6833475e-06 1.6893641e-07 -327.03723 0 Loop time of 5.16686 on 1 procs for 606 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.035993402 -327.037233428 -327.037233428 Force two-norm initial, final = 0.775028 4.61636e-09 Force max component initial, final = 0.528713 4.58967e-09 Final line search alpha, max atom move = 1 4.58967e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3391 | 4.3391 | 4.3391 | 0.0 | 83.98 Neigh | 0.1908 | 0.1908 | 0.1908 | 0.0 | 3.69 Comm | 0.16525 | 0.16525 | 0.16525 | 0.0 | 3.20 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.042025 | 0.042025 | 0.042025 | 0.0 | 0.81 Other | | 0.4294 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 44 Dangerous builds = 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 : 1423093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423093 -326.98389 -326.98389 142.68491 -216.15423 244.49981 399.70915 -326.98389 0 1423100 -326.98451 -326.98451 -12.27823 1.948583 -26.475841 -12.307434 -326.98451 0 1423200 -326.98484 -326.98484 -0.18838 -0.65888336 5.5506812 -5.4569379 -326.98484 0 1423300 -326.98484 -326.98484 -2.3832597 -1.0405972 -2.6325366 -3.4766453 -326.98484 0 1423400 -326.98484 -326.98484 0.20140662 1.1126303 -0.84801094 0.3396005 -326.98484 0 1423500 -326.98484 -326.98484 -0.16926966 -0.10055039 -0.25157514 -0.15568344 -326.98484 0 1423596 -326.98484 -326.98484 0.0093959646 0.012711573 0.00079846785 0.014677853 -326.98484 0 Loop time of 4.35818 on 1 procs for 503 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.983887526 -326.98484166 -326.98484166 Force two-norm initial, final = 0.656093 3.45308e-05 Force max component initial, final = 0.498142 1.8292e-05 Final line search alpha, max atom move = 1 1.8292e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5571 | 3.5571 | 3.5571 | 0.0 | 81.62 Neigh | 0.22745 | 0.22745 | 0.22745 | 0.0 | 5.22 Comm | 0.14868 | 0.14868 | 0.14868 | 0.0 | 3.41 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.02 Other | | 0.4237 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 1423596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423596 -326.94734 -326.94734 65.556274 -179.96746 136.24864 240.38764 -326.94734 0 1423600 -326.94758 -326.94758 -145.22299 -254.4505 -185.15572 3.9372511 -326.94758 0 1423700 -326.94778 -326.94778 -1.7124725 -1.5555553 -2.5314939 -1.0503683 -326.94778 0 1423800 -326.94779 -326.94779 -2.0801887 -1.5732721 -2.022753 -2.6445411 -326.94779 0 1423900 -326.94779 -326.94779 0.018773993 -0.28217996 0.68928242 -0.35078049 -326.94779 0 1424000 -326.94779 -326.94779 0.0059230106 -0.019457784 0.0062191426 0.031007673 -326.94779 0 1424100 -326.94779 -326.94779 4.7098172e-05 0.0005223609 -2.7309271e-06 -0.00037833545 -326.94779 0 1424200 -326.94779 -326.94779 1.6317173e-06 -2.8051182e-06 3.0698264e-06 4.6304439e-06 -326.94779 0 1424300 -326.94779 -326.94779 -6.9458471e-09 -5.0475767e-08 7.2642918e-08 -4.3004692e-08 -326.94779 0 Loop time of 6.2011 on 1 procs for 704 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 = -326.947340135 -326.947786269 -326.947786269 Force two-norm initial, final = 0.419908 1.24167e-10 Force max component initial, final = 0.29963 9.05482e-11 Final line search alpha, max atom move = 1 9.05482e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1526 | 5.1526 | 5.1526 | 0.0 | 83.09 Neigh | 0.19646 | 0.19646 | 0.19646 | 0.0 | 3.17 Comm | 0.19594 | 0.19594 | 0.19594 | 0.0 | 3.16 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.0014443 | 0.0014443 | 0.0014443 | 0.0 | 0.02 Other | | 0.6543 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 52 Dangerous builds = 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 : 1424300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424300 -326.9287 -326.9287 -16.398471 -144.1129 -4.4808157 99.398298 -326.9287 0 1424400 -326.92878 -326.92878 0.2175877 0.21159222 0.28243385 0.15873703 -326.92878 0 1424500 -326.92878 -326.92878 -0.49055415 -0.072280171 -1.8588862 0.45950397 -326.92878 0 1424600 -326.92878 -326.92878 -0.43960069 -0.56593063 -0.17565505 -0.5772164 -326.92878 0 1424700 -326.92878 -326.92878 -0.018436406 0.11156512 -0.22537934 0.058505 -326.92878 0 1424800 -326.92878 -326.92878 -0.025284185 -0.025109791 -0.048120217 -0.0026225474 -326.92878 0 1424900 -326.92878 -326.92878 -0.012721981 -0.0020400135 -0.02165416 -0.014471771 -326.92878 0 1425000 -326.92878 -326.92878 0.0088592067 0.013254784 0.01645499 -0.0031321544 -326.92878 0 1425044 -326.92878 -326.92878 -0.00049200887 -0.0011573351 8.5659874e-05 -0.00040435137 -326.92878 0 Loop time of 6.57489 on 1 procs for 744 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.92870085 -326.928780667 -326.928780667 Force two-norm initial, final = 0.221532 5.50785e-06 Force max component initial, final = 0.179647 1.65429e-06 Final line search alpha, max atom move = 1 1.65429e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5527 | 5.5527 | 5.5527 | 0.0 | 84.45 Neigh | 0.049468 | 0.049468 | 0.049468 | 0.0 | 0.75 Comm | 0.21328 | 0.21328 | 0.21328 | 0.0 | 3.24 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.0017776 | 0.0017776 | 0.0017776 | 0.0 | 0.03 Other | | 0.7575 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425044 -326.9293 -326.9293 68.723809 86.045975 67.245375 52.880076 -326.9293 0 1425100 -326.92931 -326.92931 0.51941342 0.54726255 0.20349885 0.80747887 -326.92931 0 1425200 -326.92931 -326.92931 -0.10948337 -0.53634191 0.9611134 -0.75322161 -326.92931 0 1425300 -326.92931 -326.92931 0.034959498 0.038144901 0.013463455 0.053270137 -326.92931 0 1425400 -326.92931 -326.92931 0.094481633 0.15593915 -0.44076397 0.56826971 -326.92931 0 1425500 -326.92931 -326.92931 0.00041826425 0.004820349 -0.0045889032 0.001023347 -326.92931 0 1425600 -326.92931 -326.92931 1.9930831e-05 3.8883112e-05 1.5091906e-06 1.9400191e-05 -326.92931 0 1425683 -326.92931 -326.92931 -1.7860241e-07 -2.5701308e-07 -1.2354967e-07 -1.5524447e-07 -326.92931 0 Loop time of 5.57812 on 1 procs for 639 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 = -326.92929578 -326.929308169 -326.929308169 Force two-norm initial, final = 0.151515 4.14355e-10 Force max component initial, final = 0.107261 3.20391e-10 Final line search alpha, max atom move = 1 3.20391e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7333 | 4.7333 | 4.7333 | 0.0 | 84.85 Neigh | 0.026523 | 0.026523 | 0.026523 | 0.0 | 0.48 Comm | 0.1538 | 0.1538 | 0.1538 | 0.0 | 2.76 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0013306 | 0.0013306 | 0.0013306 | 0.0 | 0.02 Other | | 0.663 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 14 Dangerous builds = 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 : 1425683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425683 -326.94971 -326.94971 -16.635126 135.05582 -55.989937 -128.97127 -326.94971 0 1425700 -326.94983 -326.94983 -2.7905813 -2.6739686 -4.6687426 -1.0290327 -326.94983 0 1425800 -326.94985 -326.94985 0.260967 -1.2383817 4.1783796 -2.1570969 -326.94985 0 1425900 -326.94985 -326.94985 0.089146834 0.28394028 0.01172312 -0.028222901 -326.94985 0 1425972 -326.94985 -326.94985 0.0085432154 -0.0022217937 0.0061038376 0.021747602 -326.94985 0 Loop time of 2.59368 on 1 procs for 289 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 = -326.949714549 -326.949848645 -326.949848645 Force two-norm initial, final = 0.248137 3.47863e-05 Force max component initial, final = 0.168366 2.71126e-05 Final line search alpha, max atom move = 1 2.71126e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.031 | 2.031 | 2.031 | 0.0 | 78.31 Neigh | 0.15557 | 0.15557 | 0.15557 | 0.0 | 6.00 Comm | 0.21153 | 0.21153 | 0.21153 | 0.0 | 8.16 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.02 Other | | 0.1948 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 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 : 1425972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425972 -326.98698 -326.98698 -27.877606 238.29463 -121.67572 -200.25173 -326.98698 0 1426000 -326.98734 -326.98734 -3.6153807 7.0571029 -7.2252311 -10.678014 -326.98734 0 1426100 -326.98737 -326.98737 -4.5021674 -4.1327531 -5.9939523 -3.3797969 -326.98737 0 1426200 -326.98737 -326.98737 0.79817811 0.49023152 2.1404878 -0.23618497 -326.98737 0 1426300 -326.98737 -326.98737 0.4458202 1.7556059 -0.03737016 -0.38077513 -326.98737 0 1426400 -326.98737 -326.98737 -0.0011415128 -0.0005751458 -0.0044853194 0.0016359269 -326.98737 0 1426500 -326.98737 -326.98737 -0.00038522247 -0.00072036473 -0.00010114727 -0.00033415541 -326.98737 0 1426566 -326.98737 -326.98737 -2.667425e-05 1.943514e-05 -6.364561e-05 -3.5812279e-05 -326.98737 0 Loop time of 5.49944 on 1 procs for 594 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 = -326.986981767 -326.987371552 -326.987371552 Force two-norm initial, final = 0.425775 9.54723e-08 Force max component initial, final = 0.297062 7.93454e-08 Final line search alpha, max atom move = 1 7.93454e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4932 | 4.4932 | 4.4932 | 0.0 | 81.70 Neigh | 0.27936 | 0.27936 | 0.27936 | 0.0 | 5.08 Comm | 0.22688 | 0.22688 | 0.22688 | 0.0 | 4.13 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0012519 | 0.0012519 | 0.0012519 | 0.0 | 0.02 Other | | 0.4985 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426566 -327.03762 -327.03762 -134.23557 243.57066 -253.86423 -392.41315 -327.03762 0 1426600 -327.03853 -327.03853 -29.996765 -95.186537 19.284948 -14.088706 -327.03853 0 1426700 -327.03865 -327.03865 -2.4712213 1.2553395 -7.0342569 -1.6347465 -327.03865 0 1426800 -327.03866 -327.03866 -0.33695036 -0.80489048 0.96842468 -1.1743853 -327.03866 0 1426900 -327.03866 -327.03866 -0.38480659 -0.083793089 -0.38472748 -0.6858992 -327.03866 0 1427000 -327.03866 -327.03866 0.011351038 0.032141297 0.012205836 -0.010294019 -327.03866 0 1427100 -327.03866 -327.03866 -0.034374254 -0.038442168 -0.022765842 -0.041914752 -327.03866 0 1427200 -327.03866 -327.03866 0.00025753618 8.6550689e-05 -4.7943439e-05 0.00073400129 -327.03866 0 1427216 -327.03866 -327.03866 0.00036484864 0.00019712297 0.00018138982 0.00071603313 -327.03866 0 Loop time of 6.08486 on 1 procs for 650 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 = -327.037623773 -327.038657767 -327.038657767 Force two-norm initial, final = 0.669976 1.50252e-06 Force max component initial, final = 0.489172 8.92604e-07 Final line search alpha, max atom move = 1 8.92604e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0355 | 5.0355 | 5.0355 | 0.0 | 82.76 Neigh | 0.33681 | 0.33681 | 0.33681 | 0.0 | 5.54 Comm | 0.24173 | 0.24173 | 0.24173 | 0.0 | 3.97 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.0013821 | 0.0013821 | 0.0013821 | 0.0 | 0.02 Other | | 0.4692 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427216 -327.09881 -327.09881 -99.796977 350.01174 -249.12943 -400.27325 -327.09881 0 1427300 -327.10003 -327.10003 6.9159596 -2.5090414 -0.96106922 24.217989 -327.10003 0 1427400 -327.10004 -327.10004 -0.64402547 -0.4581835 -0.68851111 -0.78538181 -327.10004 0 1427500 -327.10004 -327.10004 -0.26640825 -0.16633577 -0.58721468 -0.045674304 -327.10004 0 1427600 -327.10004 -327.10004 0.031083353 0.20235453 -0.099153527 -0.0099509443 -327.10004 0 1427700 -327.10004 -327.10004 0.0011562204 0.0041942868 0.0096049981 -0.010330624 -327.10004 0 1427763 -327.10004 -327.10004 -1.6868631e-05 8.0874816e-05 0.0001357906 -0.00026727131 -327.10004 0 Loop time of 5.04035 on 1 procs for 547 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 = -327.098805153 -327.100043498 -327.100043498 Force two-norm initial, final = 0.74647 4.11832e-07 Force max component initial, final = 0.498891 3.33143e-07 Final line search alpha, max atom move = 1 3.33143e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2494 | 4.2494 | 4.2494 | 0.0 | 84.31 Neigh | 0.23785 | 0.23785 | 0.23785 | 0.0 | 4.72 Comm | 0.13148 | 0.13148 | 0.13148 | 0.0 | 2.61 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.02 Other | | 0.4203 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427763 -327.16311 -327.16311 -69.934344 428.26555 -266.23953 -371.82905 -327.16311 0 1427800 -327.16425 -327.16425 9.8426173 -3.4778943 -1.944629 34.950375 -327.16425 0 1427900 -327.16432 -327.16432 -1.5613881 1.0243264 -4.6227852 -1.0857057 -327.16432 0 1428000 -327.16432 -327.16432 -0.17795421 0.82862036 -1.7443601 0.38187713 -327.16432 0 1428100 -327.16432 -327.16432 1.1620845 1.9010984 0.92686959 0.6582856 -327.16432 0 1428200 -327.16432 -327.16432 0.015511844 0.00059596189 0.028948263 0.016991306 -327.16432 0 1428300 -327.16432 -327.16432 0.0070668169 0.0052409383 0.010793735 0.0051657772 -327.16432 0 1428400 -327.16432 -327.16432 0.00024450245 -0.00074348574 0.0012784165 0.0001985766 -327.16432 0 1428500 -327.16432 -327.16432 1.8470212e-05 5.5663986e-05 9.7130457e-05 -9.7383806e-05 -327.16432 0 1428600 -327.16432 -327.16432 1.025044e-08 1.3507231e-09 1.7246117e-08 1.2154481e-08 -327.16432 0 1428644 -327.16432 -327.16432 -2.6496779e-09 2.4220924e-09 -6.283235e-09 -4.087891e-09 -327.16432 0 Loop time of 7.96986 on 1 procs for 881 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 = -327.163105172 -327.164320498 -327.164320498 Force two-norm initial, final = 0.795074 9.95158e-12 Force max component initial, final = 0.533704 7.83101e-12 Final line search alpha, max atom move = 1 7.83101e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6845 | 6.6845 | 6.6845 | 0.0 | 83.87 Neigh | 0.29086 | 0.29086 | 0.29086 | 0.0 | 3.65 Comm | 0.23842 | 0.23842 | 0.23842 | 0.0 | 2.99 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.00 Modify | 0.001878 | 0.001878 | 0.001878 | 0.0 | 0.02 Other | | 0.7539 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 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 : 1428644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428644 -327.22153 -327.22153 -59.101166 464.7241 -307.03778 -334.98982 -327.22153 0 1428700 -327.22257 -327.22257 4.9290247 2.4866818 6.7836626 5.5167296 -327.22257 0 1428800 -327.22259 -327.22259 0.92326856 1.189074 0.55009296 1.0306387 -327.22259 0 1428900 -327.22259 -327.22259 -0.857621 -0.92044922 -0.06518454 -1.5872292 -327.22259 0 1429000 -327.22259 -327.22259 -0.019500968 1.1611615 -1.0780914 -0.14157306 -327.22259 0 1429100 -327.22259 -327.22259 -0.011757603 -0.011060357 -0.020713029 -0.003499423 -327.22259 0 1429200 -327.22259 -327.22259 -2.2350593e-05 -3.4057885e-05 -2.7981108e-05 -5.0127857e-06 -327.22259 0 1429275 -327.22259 -327.22259 4.1828773e-06 5.5589463e-06 2.7801527e-06 4.209533e-06 -327.22259 0 Loop time of 5.68029 on 1 procs for 631 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.221531371 -327.222594479 -327.222594479 Force two-norm initial, final = 0.821515 9.84016e-09 Force max component initial, final = 0.579094 6.92428e-09 Final line search alpha, max atom move = 1 6.92428e-09 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6848 | 4.6848 | 4.6848 | 0.0 | 82.48 Neigh | 0.2181 | 0.2181 | 0.2181 | 0.0 | 3.84 Comm | 0.24895 | 0.24895 | 0.24895 | 0.0 | 4.38 Output | 0.020679 | 0.020679 | 0.020679 | 0.0 | 0.36 Modify | 0.0013335 | 0.0013335 | 0.0013335 | 0.0 | 0.02 Other | | 0.5064 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429275 -327.26549 -327.26549 -102.90199 405.53691 -378.63571 -335.60717 -327.26549 0 1429300 -327.26627 -327.26627 18.229945 60.449446 11.415085 -17.174697 -327.26627 0 1429400 -327.26635 -327.26635 0.059349346 2.9222489 -8.505658 5.7614572 -327.26635 0 1429500 -327.26635 -327.26635 -0.016958808 -0.6813361 -0.57918178 1.2096415 -327.26635 0 1429600 -327.26635 -327.26635 1.0250666 1.0986342 0.4824396 1.494126 -327.26635 0 1429700 -327.26635 -327.26635 -0.079280393 -0.18631724 0.042155042 -0.093678981 -327.26635 0 1429800 -327.26635 -327.26635 0.073861859 0.024981548 0.023309782 0.17329425 -327.26635 0 1429900 -327.26635 -327.26635 0.0067746474 0.087103652 -0.016237145 -0.050542564 -327.26635 0 1430000 -327.26635 -327.26635 0.014191113 0.023220858 0.022865868 -0.0035133855 -327.26635 0 1430100 -327.26635 -327.26635 -0.001427786 -0.010546847 -0.017733577 0.023997067 -327.26635 0 1430114 -327.26635 -327.26635 0.0015974655 0.0015958998 0.0017299209 0.0014665758 -327.26635 0 Loop time of 7.77713 on 1 procs for 839 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 = -327.265491839 -327.266352256 -327.266352256 Force two-norm initial, final = 0.815658 5.35856e-06 Force max component initial, final = 0.505308 2.15586e-06 Final line search alpha, max atom move = 1 2.15586e-06 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3358 | 6.3358 | 6.3358 | 0.0 | 81.47 Neigh | 0.42205 | 0.42205 | 0.42205 | 0.0 | 5.43 Comm | 0.28701 | 0.28701 | 0.28701 | 0.0 | 3.69 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.00 Modify | 0.022887 | 0.022887 | 0.022887 | 0.0 | 0.29 Other | | 0.709 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430114 -327.28517 -327.28517 -29.399588 434.61478 -391.88667 -130.92687 -327.28517 0 1430200 -327.28553 -327.28553 -3.1808496 0.70010284 -2.9575671 -7.2850846 -327.28553 0 1430300 -327.28554 -327.28554 -0.54331703 -1.0644298 0.32750673 -0.89302799 -327.28554 0 1430400 -327.28554 -327.28554 -0.5585327 -1.1147373 0.54489666 -1.1057575 -327.28554 0 1430500 -327.28554 -327.28554 0.34132074 -0.97675334 0.27755744 1.7231581 -327.28554 0 1430600 -327.28554 -327.28554 -0.42736933 0.024274228 0.71159178 -2.017974 -327.28554 0 1430700 -327.28554 -327.28554 0.022410268 0.18612814 -0.035988438 -0.0829089 -327.28554 0 1430800 -327.28554 -327.28554 0.0068699837 -0.0061960122 0.002576859 0.024229104 -327.28554 0 1430900 -327.28554 -327.28554 1.8443724e-05 1.835223e-05 2.0076352e-05 1.6902591e-05 -327.28554 0 1430966 -327.28554 -327.28554 1.4294518e-08 -1.5651406e-08 3.5408204e-08 2.3126756e-08 -327.28554 0 Loop time of 7.73771 on 1 procs for 852 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 = -327.285168447 -327.285541748 -327.285541748 Force two-norm initial, final = 0.749297 2.01497e-10 Force max component initial, final = 0.541483 5.30992e-11 Final line search alpha, max atom move = 1 5.30992e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4319 | 6.4319 | 6.4319 | 0.0 | 83.12 Neigh | 0.2675 | 0.2675 | 0.2675 | 0.0 | 3.46 Comm | 0.28817 | 0.28817 | 0.28817 | 0.0 | 3.72 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.022878 | 0.022878 | 0.022878 | 0.0 | 0.30 Other | | 0.7269 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430966 -327.27178 -327.27178 23.052598 339.61687 -355.40045 84.941372 -327.27178 0 1431000 -327.272 -327.272 -6.3277807 -10.627265 -2.6137862 -5.7422914 -327.272 0 1431100 -327.27201 -327.27201 -0.12139677 -0.14083592 0.34739375 -0.57074814 -327.27201 0 1431200 -327.27201 -327.27201 0.24753353 0.11267278 0.11662816 0.51329963 -327.27201 0 1431300 -327.27201 -327.27201 0.22505101 0.066534911 0.58298883 0.025629296 -327.27201 0 1431400 -327.27201 -327.27201 -0.020185014 -0.026057603 -0.028745224 -0.0057522145 -327.27201 0 1431447 -327.27201 -327.27201 0.0098549878 -0.031783824 0.035492435 0.025856352 -327.27201 0 Loop time of 4.38858 on 1 procs for 481 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 = -327.271781941 -327.272009179 -327.272009179 Force two-norm initial, final = 0.622853 7.17593e-05 Force max component initial, final = 0.442777 4.42332e-05 Final line search alpha, max atom move = 1 4.42332e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5029 | 3.5029 | 3.5029 | 0.0 | 79.82 Neigh | 0.22404 | 0.22404 | 0.22404 | 0.0 | 5.11 Comm | 0.19659 | 0.19659 | 0.19659 | 0.0 | 4.48 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.02 Other | | 0.4639 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 1431447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431447 -327.22112 -327.22112 47.613474 229.74019 -380.30507 293.40531 -327.22112 0 1431500 -327.22192 -327.22192 -3.6839279 1.0015563 -11.212249 -0.84109069 -327.22192 0 1431600 -327.22193 -327.22193 0.87559604 1.8568033 -0.72930088 1.4992857 -327.22193 0 1431700 -327.22193 -327.22193 0.69881908 2.5268849 -0.79981394 0.36938631 -327.22193 0 1431800 -327.22193 -327.22193 0.63573262 -0.039998701 0.99524621 0.95195036 -327.22193 0 1431900 -327.22193 -327.22193 -0.048911468 -0.053366697 -0.07445169 -0.018916017 -327.22193 0 1432000 -327.22193 -327.22193 -0.0032175576 -0.0051252687 -0.0055634936 0.0010360893 -327.22193 0 1432100 -327.22193 -327.22193 0.00014880259 -0.00026610331 -0.00015321939 0.00086573046 -327.22193 0 1432185 -327.22193 -327.22193 5.0416639e-07 -0.00012978475 8.4197407e-05 4.7099837e-05 -327.22193 0 Loop time of 6.61265 on 1 procs for 738 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 = -327.221121079 -327.221932498 -327.221932498 Force two-norm initial, final = 0.675214 2.2365e-07 Force max component initial, final = 0.473831 1.61684e-07 Final line search alpha, max atom move = 1 1.61684e-07 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4995 | 5.4995 | 5.4995 | 0.0 | 83.17 Neigh | 0.27277 | 0.27277 | 0.27277 | 0.0 | 4.12 Comm | 0.21231 | 0.21231 | 0.21231 | 0.0 | 3.21 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0015354 | 0.0015354 | 0.0015354 | 0.0 | 0.02 Other | | 0.6263 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 1432185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432185 -327.12926 -327.12926 115.69199 152.64783 -377.11956 571.5477 -327.12926 0 1432200 -327.1314 -327.1314 16.955449 26.481426 7.1846396 17.200281 -327.1314 0 1432300 -327.13179 -327.13179 0.27925093 -4.749635 0.13980043 5.4475874 -327.13179 0 1432400 -327.13179 -327.13179 -2.8794058 -3.4349257 1.1672372 -6.3705287 -327.13179 0 1432500 -327.1318 -327.1318 -0.15296266 0.070235145 -0.50626376 -0.02285937 -327.1318 0 1432600 -327.1318 -327.1318 -0.0015396142 -0.0033489294 2.3078188e-05 -0.0012929912 -327.1318 0 1432700 -327.1318 -327.1318 -0.00066446646 -0.00082152109 -0.00091140341 -0.00026047488 -327.1318 0 1432800 -327.1318 -327.1318 -2.1238596e-05 9.9609727e-05 -8.031842e-05 -8.3007096e-05 -327.1318 0 1432892 -327.1318 -327.1318 -8.8453221e-06 -1.5199223e-05 -9.9567182e-06 -1.3800254e-06 -327.1318 0 Loop time of 6.59899 on 1 procs for 707 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 = -327.129257298 -327.131795158 -327.131795158 Force two-norm initial, final = 0.903217 5.3682e-08 Force max component initial, final = 0.712139 1.89388e-08 Final line search alpha, max atom move = 1 1.89388e-08 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4818 | 5.4818 | 5.4818 | 0.0 | 83.07 Neigh | 0.3273 | 0.3273 | 0.3273 | 0.0 | 4.96 Comm | 0.23722 | 0.23722 | 0.23722 | 0.0 | 3.59 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.00 Modify | 0.001482 | 0.001482 | 0.001482 | 0.0 | 0.02 Other | | 0.551 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432892 -327.0012 -327.0012 263.09239 105.80182 -249.0377 932.51306 -327.0012 0 1432900 -327.00498 -327.00498 166.76933 567.62948 -161.45217 94.130699 -327.00498 0 1433000 -327.00671 -327.00671 -0.39419857 -0.0011861039 -0.70565071 -0.47575889 -327.00671 0 1433100 -327.00672 -327.00672 2.7385036 1.7726085 3.5754504 2.8674519 -327.00672 0 1433200 -327.00672 -327.00672 -0.15745772 -0.17953495 -0.16827035 -0.12456787 -327.00672 0 1433300 -327.00672 -327.00672 0.012641132 0.0061606909 -0.023823187 0.055585893 -327.00672 0 1433400 -327.00672 -327.00672 0.027975912 0.0017457638 0.057790406 0.024391566 -327.00672 0 1433467 -327.00672 -327.00672 -0.00085513913 -0.0050698125 0.0053622548 -0.0028578597 -327.00672 0 Loop time of 5.34905 on 1 procs for 575 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.001198799 -327.006724788 -327.006724788 Force two-norm initial, final = 1.25429 1.15009e-05 Force max component initial, final = 1.16203 6.68479e-06 Final line search alpha, max atom move = 1 6.68479e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.248 | 4.248 | 4.248 | 0.0 | 79.42 Neigh | 0.3247 | 0.3247 | 0.3247 | 0.0 | 6.07 Comm | 0.22977 | 0.22977 | 0.22977 | 0.0 | 4.30 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0012391 | 0.0012391 | 0.0012391 | 0.0 | 0.02 Other | | 0.5451 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 1433467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433467 -326.84906 -326.84906 325.28847 29.66589 -197.38559 1143.5851 -326.84906 0 1433500 -326.85616 -326.85616 27.168014 94.085767 48.862852 -61.444576 -326.85616 0 1433600 -326.85701 -326.85701 2.8192438 -4.7388357 -2.7926304 15.989198 -326.85701 0 1433700 -326.85705 -326.85705 0.68804168 -0.77855105 0.23465185 2.6080242 -326.85705 0 1433800 -326.85705 -326.85705 1.2850817 1.4806455 1.7255381 0.64906172 -326.85705 0 1433900 -326.85705 -326.85705 -0.050995718 -0.015824295 -0.21434188 0.077179024 -326.85705 0 1434000 -326.85705 -326.85705 -0.10301228 0.10643896 -0.11073689 -0.30473891 -326.85705 0 1434100 -326.85705 -326.85705 0.072117392 0.075210481 0.04786347 0.093278225 -326.85705 0 1434200 -326.85705 -326.85705 -3.2500357e-05 0.0024129937 0.00066670822 -0.003177203 -326.85705 0 1434264 -326.85705 -326.85705 -0.004937452 -0.0025625858 -0.0080387205 -0.0042110497 -326.85705 0 Loop time of 7.58823 on 1 procs for 797 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 = -326.849061734 -326.857053618 -326.857053618 Force two-norm initial, final = 1.50196 1.17906e-05 Force max component initial, final = 1.42544 1.00242e-05 Final line search alpha, max atom move = 1 1.00242e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1171 | 6.1171 | 6.1171 | 0.0 | 80.61 Neigh | 0.64072 | 0.64072 | 0.64072 | 0.0 | 8.44 Comm | 0.17231 | 0.17231 | 0.17231 | 0.0 | 2.27 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.022099 | 0.022099 | 0.022099 | 0.0 | 0.29 Other | | 0.6357 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 144 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434264 -326.6833 -326.6833 303.02941 -131.29747 -186.26306 1226.6488 -326.6833 0 1434300 -326.69211 -326.69211 -18.493717 -17.256784 -17.018021 -21.206348 -326.69211 0 1434400 -326.69253 -326.69253 4.3398895 4.1438702 0.44160341 8.434195 -326.69253 0 1434500 -326.69254 -326.69254 1.6549285 2.0046291 1.4601347 1.5000217 -326.69254 0 1434600 -326.69254 -326.69254 0.47119658 1.368644 0.089396114 -0.044450336 -326.69254 0 1434700 -326.69254 -326.69254 -0.013382055 0.0097971336 0.0051195508 -0.055062848 -326.69254 0 1434800 -326.69254 -326.69254 -0.0045072841 -0.0021741955 -0.0085676505 -0.0027800062 -326.69254 0 1434900 -326.69254 -326.69254 -0.0027441796 -0.00080940948 -0.0028335393 -0.00458959 -326.69254 0 1435000 -326.69254 -326.69254 5.7989222e-06 6.7436789e-05 4.0656111e-05 -9.0696133e-05 -326.69254 0 1435100 -326.69254 -326.69254 7.7325724e-09 1.2446361e-07 9.700351e-08 -1.9826941e-07 -326.69254 0 1435111 -326.69254 -326.69254 1.1819893e-08 4.1065756e-08 1.1988218e-08 -1.7594294e-08 -326.69254 0 Loop time of 7.94313 on 1 procs for 847 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 = -326.683300099 -326.69253796 -326.69253796 Force two-norm initial, final = 1.61679 1.00479e-10 Force max component initial, final = 1.5295 5.12299e-11 Final line search alpha, max atom move = 1 5.12299e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4421 | 6.4421 | 6.4421 | 0.0 | 81.10 Neigh | 0.41441 | 0.41441 | 0.41441 | 0.0 | 5.22 Comm | 0.34182 | 0.34182 | 0.34182 | 0.0 | 4.30 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.0018015 | 0.0018015 | 0.0018015 | 0.0 | 0.02 Other | | 0.7427 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435111 -326.51233 -326.51233 232.43067 -355.55605 -173.21602 1226.0641 -326.51233 0 1435200 -326.52161 -326.52161 1.7368869 49.08392 -25.205338 -18.667922 -326.52161 0 1435300 -326.52174 -326.52174 -2.6682008 -5.92348 -0.013732373 -2.06739 -326.52174 0 1435400 -326.52174 -326.52174 -0.91619528 -2.4477051 -0.37121752 0.07033678 -326.52174 0 1435500 -326.52174 -326.52174 -0.15379539 -0.27983997 -0.11424934 -0.067296856 -326.52174 0 1435600 -326.52174 -326.52174 -0.0057101844 0.086094423 -0.02693258 -0.076292396 -326.52174 0 1435700 -326.52174 -326.52174 0.049990585 0.013987305 -0.016682232 0.15266668 -326.52174 0 1435800 -326.52174 -326.52174 -0.0012353357 0.0079838462 -0.021447334 0.0097574807 -326.52174 0 1435900 -326.52174 -326.52174 -7.4978156e-05 -0.00021403393 -0.00010474988 9.3849338e-05 -326.52174 0 1435903 -326.52174 -326.52174 1.9043687e-05 -0.0001971374 0.00053682114 -0.00028255269 -326.52174 0 Loop time of 7.35854 on 1 procs for 792 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.512330259 -326.521741595 -326.521741595 Force two-norm initial, final = 1.66806 8.37503e-07 Force max component initial, final = 1.52929 6.69793e-07 Final line search alpha, max atom move = 1 6.69793e-07 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9355 | 5.9355 | 5.9355 | 0.0 | 80.66 Neigh | 0.45599 | 0.45599 | 0.45599 | 0.0 | 6.20 Comm | 0.19935 | 0.19935 | 0.19935 | 0.0 | 2.71 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.0016701 | 0.0016701 | 0.0016701 | 0.0 | 0.02 Other | | 0.7657 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435903 -326.3457 -326.3457 211.57933 -399.95977 -145.38542 1180.0832 -326.3457 0 1436000 -326.3547 -326.3547 12.352737 29.296764 -3.2440264 11.005474 -326.3547 0 1436100 -326.35474 -326.35474 -0.55684049 -2.2342907 -0.99993113 1.5637004 -326.35474 0 1436200 -326.35476 -326.35476 0.61389621 0.29420155 0.49811192 1.0493751 -326.35476 0 1436300 -326.35476 -326.35476 -1.3069546 -3.7658182 -0.6581139 0.50306834 -326.35476 0 1436400 -326.35476 -326.35476 0.30651832 0.12081539 0.36798994 0.43074963 -326.35476 0 1436500 -326.35476 -326.35476 -0.1425852 -0.29108492 -0.18161025 0.044939577 -326.35476 0 1436600 -326.35476 -326.35476 0.038130354 0.02408357 0.074589431 0.01571806 -326.35476 0 1436700 -326.35476 -326.35476 0.00022230908 -7.2680385e-05 0.00023224475 0.00050736287 -326.35476 0 1436800 -326.35476 -326.35476 2.88329e-05 0.00022627572 9.4996092e-05 -0.00023477311 -326.35476 0 1436850 -326.35476 -326.35476 3.3695495e-06 9.1842872e-06 -1.4785127e-06 2.4028741e-06 -326.35476 0 Loop time of 8.93072 on 1 procs for 947 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 = -326.345704925 -326.35475681 -326.35475681 Force two-norm initial, final = 1.62575 1.89823e-08 Force max component initial, final = 1.47242 1.14658e-08 Final line search alpha, max atom move = 1 1.14658e-08 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2871 | 7.2871 | 7.2871 | 0.0 | 81.60 Neigh | 0.4802 | 0.4802 | 0.4802 | 0.0 | 5.38 Comm | 0.32312 | 0.32312 | 0.32312 | 0.0 | 3.62 Output | 0.020583 | 0.020583 | 0.020583 | 0.0 | 0.23 Modify | 0.0027122 | 0.0027122 | 0.0027122 | 0.0 | 0.03 Other | | 0.8171 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 140 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436850 -326.1893 -326.1893 230.92916 -375.2912 -104.70649 1172.7852 -326.1893 0 1436900 -326.19727 -326.19727 15.935629 35.588294 6.9192503 5.2993427 -326.19727 0 1437000 -326.19746 -326.19746 0.72069146 -5.839408 2.7747894 5.2266931 -326.19746 0 1437100 -326.19747 -326.19747 -0.14298817 -0.13980694 0.073833542 -0.36299111 -326.19747 0 1437200 -326.19747 -326.19747 0.033567186 0.19667142 0.018461084 -0.11443095 -326.19747 0 1437300 -326.19747 -326.19747 0.00041312587 -0.0028000326 -0.0018027391 0.0058421493 -326.19747 0 1437400 -326.19747 -326.19747 -0.00049385659 -0.00042140708 -0.00028694494 -0.00077321775 -326.19747 0 1437500 -326.19747 -326.19747 7.3792108e-05 8.9901602e-05 6.7404263e-05 6.4070459e-05 -326.19747 0 1437600 -326.19747 -326.19747 2.5061993e-07 -2.4798769e-07 -1.6236496e-07 1.1622125e-06 -326.19747 0 1437656 -326.19747 -326.19747 -1.0127816e-08 -6.2190025e-09 5.3363597e-09 -2.9500806e-08 -326.19747 0 Loop time of 7.2777 on 1 procs for 806 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 = -326.189296446 -326.197466482 -326.197466482 Force two-norm initial, final = 1.59842 4.33784e-11 Force max component initial, final = 1.46376 3.68146e-11 Final line search alpha, max atom move = 1 3.68146e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1345 | 6.1345 | 6.1345 | 0.0 | 84.29 Neigh | 0.26846 | 0.26846 | 0.26846 | 0.0 | 3.69 Comm | 0.27172 | 0.27172 | 0.27172 | 0.0 | 3.73 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.042776 | 0.042776 | 0.042776 | 0.0 | 0.59 Other | | 0.5599 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437656 -326.04886 -326.04886 221.71239 -369.02459 -79.084311 1113.2461 -326.04886 0 1437700 -326.05553 -326.05553 57.101843 11.345931 69.470103 90.489494 -326.05553 0 1437800 -326.05574 -326.05574 -3.7851203 -14.021815 2.4082844 0.25816985 -326.05574 0 1437900 -326.05574 -326.05574 -1.8200354 -2.0955145 -2.6588676 -0.70572413 -326.05574 0 1438000 -326.05574 -326.05574 -0.1826227 -0.060136533 -0.34116442 -0.14656715 -326.05574 0 1438100 -326.05574 -326.05574 -0.03542206 -0.018202977 -0.048123568 -0.039939634 -326.05574 0 1438188 -326.05574 -326.05574 -0.0056567497 -0.005481554 -0.0017415522 -0.0097471429 -326.05574 0 Loop time of 5.0545 on 1 procs for 532 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 = -326.048858176 -326.05574024 -326.05574024 Force two-norm initial, final = 1.51642 1.95995e-05 Force max component initial, final = 1.38989 1.21676e-05 Final line search alpha, max atom move = 1 1.21676e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8482 | 3.8482 | 3.8482 | 0.0 | 76.13 Neigh | 0.49662 | 0.49662 | 0.49662 | 0.0 | 9.83 Comm | 0.19476 | 0.19476 | 0.19476 | 0.0 | 3.85 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.02 Other | | 0.5137 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 89 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438188 -325.92729 -325.92729 223.23484 -278.42941 -42.132317 990.26624 -325.92729 0 1438200 -325.93168 -325.93168 83.113204 -135.7236 400.97237 -15.909164 -325.93168 0 1438300 -325.93262 -325.93262 8.445341 2.7613435 -4.5226848 27.097364 -325.93262 0 1438400 -325.93265 -325.93265 0.87523201 0.47118771 1.1341626 1.0203457 -325.93265 0 1438500 -325.93265 -325.93265 1.3368474 1.3309734 1.0383074 1.6412615 -325.93265 0 1438600 -325.93265 -325.93265 0.063107945 0.0924548 0.12027195 -0.023402915 -325.93265 0 1438700 -325.93265 -325.93265 0.0091549172 0.073441442 0.010289375 -0.056266066 -325.93265 0 1438800 -325.93265 -325.93265 -3.4806931e-05 0.00015261391 -0.00045224012 0.00019520542 -325.93265 0 1438900 -325.93265 -325.93265 -1.7794722e-05 -1.6898761e-05 -1.9059757e-05 -1.7425648e-05 -325.93265 0 1439000 -325.93265 -325.93265 3.6499314e-08 4.280256e-08 1.3123165e-08 5.3572216e-08 -325.93265 0 1439069 -325.93265 -325.93265 -3.0534439e-09 -2.9203846e-09 -2.6962288e-09 -3.5437183e-09 -325.93265 0 Loop time of 8.26153 on 1 procs for 881 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 = -325.927288897 -325.932648738 -325.932648738 Force two-norm initial, final = 1.32893 8.91415e-12 Force max component initial, final = 1.23671 4.42527e-12 Final line search alpha, max atom move = 1 4.42527e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8458 | 6.8458 | 6.8458 | 0.0 | 82.86 Neigh | 0.45632 | 0.45632 | 0.45632 | 0.0 | 5.52 Comm | 0.30744 | 0.30744 | 0.30744 | 0.0 | 3.72 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.00 Modify | 0.0018899 | 0.0018899 | 0.0018899 | 0.0 | 0.02 Other | | 0.6498 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439069 -325.82663 -325.82663 152.27005 -268.41746 -49.916785 775.1444 -325.82663 0 1439100 -325.82991 -325.82991 15.045301 -2.1578267 26.208641 21.085088 -325.82991 0 1439200 -325.83012 -325.83012 1.9308712 -0.13021842 10.323483 -4.4006511 -325.83012 0 1439300 -325.83013 -325.83013 0.54455762 0.41931706 0.45394207 0.76041374 -325.83013 0 1439400 -325.83013 -325.83013 0.20152239 0.045832571 0.085129351 0.47360524 -325.83013 0 1439500 -325.83013 -325.83013 -0.0030485634 -0.0013755003 -0.0052233705 -0.0025468194 -325.83013 0 1439556 -325.83013 -325.83013 0.0013628098 0.034030218 -0.024362289 -0.0055795001 -325.83013 0 Loop time of 4.55042 on 1 procs for 487 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 = -325.826632762 -325.830125426 -325.830125426 Force two-norm initial, final = 1.06268 5.29799e-05 Force max component initial, final = 0.968341 4.25266e-05 Final line search alpha, max atom move = 1 4.25266e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7085 | 3.7085 | 3.7085 | 0.0 | 81.50 Neigh | 0.2253 | 0.2253 | 0.2253 | 0.0 | 4.95 Comm | 0.20532 | 0.20532 | 0.20532 | 0.0 | 4.51 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.02 Other | | 0.4101 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439556 -325.74807 -325.74807 111.18097 -220.74371 -41.487654 595.77428 -325.74807 0 1439600 -325.75017 -325.75017 3.1366182 -25.99698 24.8127 10.594135 -325.75017 0 1439700 -325.75027 -325.75027 0.54415484 -0.79695963 0.78102725 1.6483969 -325.75027 0 1439800 -325.75027 -325.75027 -0.058865991 -0.29706237 -0.050223498 0.17068789 -325.75027 0 1439900 -325.75027 -325.75027 -0.43683383 0.1410016 -0.56051985 -0.89098322 -325.75027 0 1440000 -325.75027 -325.75027 0.050072516 -0.15675854 0.16496924 0.14200685 -325.75027 0 1440100 -325.75027 -325.75027 0.00011465341 -0.0017202913 0.0014279798 0.00063627171 -325.75027 0 1440192 -325.75027 -325.75027 9.670655e-06 7.9283141e-06 -1.1974687e-05 3.3058338e-05 -325.75027 0 Loop time of 5.97692 on 1 procs for 636 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 = -325.748073587 -325.750271234 -325.750271234 Force two-norm initial, final = 0.823488 4.53101e-08 Force max component initial, final = 0.744426 4.13049e-08 Final line search alpha, max atom move = 1 4.13049e-08 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7019 | 4.7019 | 4.7019 | 0.0 | 78.67 Neigh | 0.44948 | 0.44948 | 0.44948 | 0.0 | 7.52 Comm | 0.3127 | 0.3127 | 0.3127 | 0.0 | 5.23 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.021746 | 0.021746 | 0.021746 | 0.0 | 0.36 Other | | 0.4909 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440192 -325.69304 -325.69304 67.769172 -166.1285 -35.416194 404.85221 -325.69304 0 1440200 -325.69379 -325.69379 55.040862 -135.21642 119.05686 181.28215 -325.69379 0 1440300 -325.69404 -325.69404 4.0190645 6.9714609 3.5787803 1.5069524 -325.69404 0 1440400 -325.69404 -325.69404 0.5183453 -0.44438959 0.71011788 1.2893076 -325.69404 0 1440500 -325.69404 -325.69404 -0.008365767 -0.22575055 -0.12337204 0.32402529 -325.69404 0 1440600 -325.69404 -325.69404 0.010783785 -0.0044398976 0.014123497 0.022667755 -325.69404 0 1440662 -325.69404 -325.69404 0.0024803104 0.0069529304 -2.6598918e-05 0.00051459967 -325.69404 0 Loop time of 4.35601 on 1 procs for 470 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 = -325.693035618 -325.694041143 -325.694041143 Force two-norm initial, final = 0.568519 8.91824e-06 Force max component initial, final = 0.505969 8.69106e-06 Final line search alpha, max atom move = 1 8.69106e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4468 | 3.4468 | 3.4468 | 0.0 | 79.13 Neigh | 0.29992 | 0.29992 | 0.29992 | 0.0 | 6.89 Comm | 0.14821 | 0.14821 | 0.14821 | 0.0 | 3.40 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.02 Other | | 0.4599 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1440662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440662 -325.66102 -325.66102 58.830262 -79.728228 -9.590168 265.80918 -325.66102 0 1440700 -325.6614 -325.6614 13.05333 10.820718 17.98425 10.355022 -325.6614 0 1440800 -325.66142 -325.66142 -0.5397108 -0.51932411 -0.4445712 -0.65523711 -325.66142 0 1440900 -325.66142 -325.66142 -0.13964997 -0.10996712 -0.1408101 -0.16817268 -325.66142 0 1441000 -325.66142 -325.66142 -0.058591833 0.019325538 -0.17811875 -0.016982287 -325.66142 0 1441100 -325.66142 -325.66142 -0.025195483 -0.056065996 0.0089890183 -0.028509471 -325.66142 0 1441200 -325.66142 -325.66142 -5.9281416e-06 -5.8801572e-05 1.8595016e-05 2.2422132e-05 -325.66142 0 1441244 -325.66142 -325.66142 -2.4598149e-05 9.9706612e-06 4.9313674e-05 -0.00013307878 -325.66142 0 Loop time of 5.31414 on 1 procs for 582 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 = -325.661021971 -325.661421934 -325.661421934 Force two-norm initial, final = 0.358621 1.78233e-07 Force max component initial, final = 0.332234 1.66332e-07 Final line search alpha, max atom move = 1 1.66332e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.376 | 4.376 | 4.376 | 0.0 | 82.35 Neigh | 0.22088 | 0.22088 | 0.22088 | 0.0 | 4.16 Comm | 0.28189 | 0.28189 | 0.28189 | 0.0 | 5.30 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 0.02 Other | | 0.4339 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1441244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441244 -325.65249 -325.65249 15.964248 -19.5156 -4.7629188 72.171262 -325.65249 0 1441300 -325.65253 -325.65253 -0.77260984 -0.70045206 -0.13997676 -1.4774007 -325.65253 0 1441400 -325.65253 -325.65253 0.83427273 0.42434432 1.7247157 0.35375814 -325.65253 0 1441500 -325.65254 -325.65254 -0.43581169 -0.15628129 -0.74852701 -0.40262677 -325.65254 0 1441600 -325.65254 -325.65254 0.1168234 -0.77419864 0.63717223 0.4874966 -325.65254 0 1441700 -325.65254 -325.65254 0.0039690686 0.023652073 -0.0083709012 -0.0033739662 -325.65254 0 1441758 -325.65254 -325.65254 -3.4980119e-05 0.00019994876 -3.6681423e-06 -0.00030122097 -325.65254 0 Loop time of 4.51064 on 1 procs for 514 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 = -325.652490772 -325.652535223 -325.652535223 Force two-norm initial, final = 0.0983372 5.2814e-07 Force max component initial, final = 0.0902141 3.76525e-07 Final line search alpha, max atom move = 1 3.76525e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9907 | 3.9907 | 3.9907 | 0.0 | 88.47 Neigh | 0.042265 | 0.042265 | 0.042265 | 0.0 | 0.94 Comm | 0.12363 | 0.12363 | 0.12363 | 0.0 | 2.74 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.02 Other | | 0.3529 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441758 -325.66734 -325.66734 -26.475145 40.408642 -0.21190847 -119.62217 -325.66734 0 1441800 -325.66743 -325.66743 3.958537 4.8216049 4.8304886 2.2235175 -325.66743 0 1441900 -325.66743 -325.66743 -1.1033037 -3.8941978 -1.8736415 2.4579282 -325.66743 0 1442000 -325.66743 -325.66743 -1.1796025 -0.0018323708 -1.6241956 -1.9127796 -325.66743 0 1442100 -325.66743 -325.66743 -0.41940392 -1.1789608 0.3268169 -0.4060679 -325.66743 0 1442200 -325.66743 -325.66743 0.036269342 -0.050502181 -0.055406362 0.21471657 -325.66743 0 1442254 -325.66743 -325.66743 0.0045018312 6.3592302e-05 -0.010421226 0.023863128 -325.66743 0 Loop time of 4.46039 on 1 procs for 496 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 = -325.66733925 -325.667434301 -325.667434301 Force two-norm initial, final = 0.163702 3.3072e-05 Force max component initial, final = 0.149531 2.98298e-05 Final line search alpha, max atom move = 1 2.98298e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8287 | 3.8287 | 3.8287 | 0.0 | 85.84 Neigh | 0.15167 | 0.15167 | 0.15167 | 0.0 | 3.40 Comm | 0.087981 | 0.087981 | 0.087981 | 0.0 | 1.97 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.02 Other | | 0.3908 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442254 -325.70546 -325.70546 -67.955656 98.349554 4.6409539 -306.85748 -325.70546 0 1442300 -325.70598 -325.70598 3.5158771 3.4130948 3.3454928 3.7890436 -325.70598 0 1442400 -325.70601 -325.70601 -0.5553319 -1.3217673 0.04762506 -0.3918534 -325.70601 0 1442500 -325.70601 -325.70601 -0.57750152 0.10362257 -1.8395451 0.0034179686 -325.70601 0 1442600 -325.70601 -325.70601 0.081633385 -0.28694271 0.39693267 0.1349102 -325.70601 0 1442700 -325.70601 -325.70601 -0.00057200125 0.012631647 -0.0072773101 -0.0070703404 -325.70601 0 1442752 -325.70601 -325.70601 0.0012808134 0.0021399837 0.00086106645 0.00084139016 -325.70601 0 Loop time of 4.57774 on 1 procs for 498 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 = -325.705464027 -325.706007114 -325.706007114 Force two-norm initial, final = 0.415877 3.46364e-06 Force max component initial, final = 0.383566 2.67455e-06 Final line search alpha, max atom move = 1 2.67455e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8181 | 3.8181 | 3.8181 | 0.0 | 83.41 Neigh | 0.25735 | 0.25735 | 0.25735 | 0.0 | 5.62 Comm | 0.16164 | 0.16164 | 0.16164 | 0.0 | 3.53 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.00 Modify | 0.021438 | 0.021438 | 0.021438 | 0.0 | 0.47 Other | | 0.3191 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 56 Dangerous builds = 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 : 1442752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442752 -325.767 -325.767 -75.101401 194.28127 16.098272 -435.68374 -325.767 0 1442800 -325.76817 -325.76817 -6.636398 15.194891 50.665004 -85.769089 -325.76817 0 1442900 -325.76821 -325.76821 0.036789834 0.05639221 0.1974693 -0.14349201 -325.76821 0 1443000 -325.76821 -325.76821 0.22867329 0.12142909 0.43856558 0.1260252 -325.76821 0 1443100 -325.76821 -325.76821 0.00041325872 0.00056309995 6.4835329e-05 0.00061184089 -325.76821 0 1443200 -325.76821 -325.76821 4.6682059e-07 -1.0501324e-06 3.2865932e-10 2.4502655e-06 -325.76821 0 1443225 -325.76821 -325.76821 2.1869355e-08 -2.4159245e-07 4.8179606e-08 2.5902091e-07 -325.76821 0 Loop time of 4.19896 on 1 procs for 473 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 = -325.767004515 -325.768214145 -325.768214145 Force two-norm initial, final = 0.617213 1.19117e-09 Force max component initial, final = 0.544542 3.23756e-10 Final line search alpha, max atom move = 1 3.23756e-10 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3531 | 3.3531 | 3.3531 | 0.0 | 79.86 Neigh | 0.22458 | 0.22458 | 0.22458 | 0.0 | 5.35 Comm | 0.17007 | 0.17007 | 0.17007 | 0.0 | 4.05 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.02 Other | | 0.45 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443225 -325.85153 -325.85153 -114.70929 240.74076 22.945668 -607.81429 -325.85153 0 1443300 -325.85382 -325.85382 5.2147784 3.0167561 4.2865429 8.3410363 -325.85382 0 1443400 -325.85387 -325.85387 0.4708584 0.32568506 0.40811606 0.67877407 -325.85387 0 1443500 -325.85387 -325.85387 0.15532316 -1.3617908 0.62233139 1.2054289 -325.85387 0 1443600 -325.85387 -325.85387 -0.16916478 0.38628955 0.020818252 -0.91460216 -325.85387 0 1443700 -325.85387 -325.85387 -0.0099180666 -0.022266017 -0.004759227 -0.002728956 -325.85387 0 1443757 -325.85387 -325.85387 -0.00022552689 0.003459177 -0.006254325 0.0021185673 -325.85387 0 Loop time of 4.91645 on 1 procs for 532 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 = -325.851531333 -325.853873951 -325.853873951 Force two-norm initial, final = 0.84556 9.33691e-06 Force max component initial, final = 0.759588 7.8151e-06 Final line search alpha, max atom move = 1 7.8151e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0206 | 4.0206 | 4.0206 | 0.0 | 81.78 Neigh | 0.32855 | 0.32855 | 0.32855 | 0.0 | 6.68 Comm | 0.13315 | 0.13315 | 0.13315 | 0.0 | 2.71 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.02 Other | | 0.4329 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 68 Dangerous builds = 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 : 1443757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443757 -325.95887 -325.95887 -152.88155 280.92745 29.080502 -768.6526 -325.95887 0 1443800 -325.96234 -325.96234 -5.796935 -4.0127748 -0.61149634 -12.766534 -325.96234 0 1443900 -325.96255 -325.96255 3.7858976 2.2651547 2.9509075 6.1416304 -325.96255 0 1444000 -325.96255 -325.96255 -1.2403858 -1.7320126 0.15009528 -2.1392401 -325.96255 0 1444100 -325.96255 -325.96255 -0.014151189 0.029497121 0.10737959 -0.17933028 -325.96255 0 1444200 -325.96255 -325.96255 0.0023843071 0.02000353 0.020845278 -0.033695887 -325.96255 0 1444300 -325.96255 -325.96255 -0.00010510695 9.9713819e-05 6.391187e-05 -0.00047894654 -325.96255 0 1444400 -325.96255 -325.96255 -1.8756726e-06 -2.0363336e-06 -3.3526818e-06 -2.3800245e-07 -325.96255 0 1444456 -325.96255 -325.96255 -1.3638059e-07 -2.7496945e-07 -4.8190457e-07 3.4773227e-07 -325.96255 0 Loop time of 6.128 on 1 procs for 699 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 = -325.958870506 -325.962553405 -325.962553405 Force two-norm initial, final = 1.05792 8.92109e-10 Force max component initial, final = 0.960417 6.02033e-10 Final line search alpha, max atom move = 1 6.02033e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1598 | 5.1598 | 5.1598 | 0.0 | 84.20 Neigh | 0.28709 | 0.28709 | 0.28709 | 0.0 | 4.68 Comm | 0.17207 | 0.17207 | 0.17207 | 0.0 | 2.81 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0014741 | 0.0014741 | 0.0014741 | 0.0 | 0.02 Other | | 0.5073 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444456 -326.08648 -326.08648 -168.09773 342.47872 51.722006 -898.49392 -326.08648 0 1444500 -326.09131 -326.09131 -5.2082179 2.1279589 -3.3836767 -14.368936 -326.09131 0 1444600 -326.09164 -326.09164 0.55526694 -2.0024268 2.3335268 1.3347009 -326.09164 0 1444700 -326.09165 -326.09165 2.81416 3.6421022 2.3020197 2.4983582 -326.09165 0 1444800 -326.09165 -326.09165 0.18927577 0.56782483 0.23410608 -0.23410359 -326.09165 0 1444900 -326.09165 -326.09165 0.00034796081 0.00017897384 0.00029951954 0.00056538905 -326.09165 0 1445000 -326.09165 -326.09165 5.7444514e-06 -2.1320156e-05 -6.5289794e-05 0.0001038433 -326.09165 0 1445038 -326.09165 -326.09165 6.4025925e-09 5.7839221e-07 9.3549769e-07 -1.4946821e-06 -326.09165 0 Loop time of 5.20502 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 = -326.086478367 -326.091650059 -326.091650059 Force two-norm initial, final = 1.24328 2.70297e-09 Force max component initial, final = 1.12239 1.86735e-09 Final line search alpha, max atom move = 1 1.86735e-09 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0462 | 4.0462 | 4.0462 | 0.0 | 77.74 Neigh | 0.37949 | 0.37949 | 0.37949 | 0.0 | 7.29 Comm | 0.17177 | 0.17177 | 0.17177 | 0.0 | 3.30 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.017493 | 0.017493 | 0.017493 | 0.0 | 0.34 Other | | 0.5898 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445038 -326.2325 -326.2325 -213.12146 341.56227 73.890007 -1054.8167 -326.2325 0 1445100 -326.23917 -326.23917 3.7105419 -8.0784762 46.421722 -27.21162 -326.23917 0 1445200 -326.23935 -326.23935 0.13289166 -8.7663558 5.8742964 3.2907344 -326.23935 0 1445300 -326.23935 -326.23935 0.18530886 -3.0223531 3.3969989 0.18128075 -326.23935 0 1445400 -326.23936 -326.23936 0.14554099 0.15991471 0.089045895 0.18766235 -326.23936 0 1445500 -326.23936 -326.23936 0.0025745873 -0.005517551 0.0082170006 0.0050243123 -326.23936 0 1445583 -326.23936 -326.23936 -0.00090745638 0.00018220877 -0.00084454152 -0.0020600364 -326.23936 0 Loop time of 4.99408 on 1 procs for 545 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 = -326.232495929 -326.239357671 -326.239357671 Force two-norm initial, final = 1.43286 3.14168e-06 Force max component initial, final = 1.31731 2.57307e-06 Final line search alpha, max atom move = 1 2.57307e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8863 | 3.8863 | 3.8863 | 0.0 | 77.82 Neigh | 0.55352 | 0.55352 | 0.55352 | 0.0 | 11.08 Comm | 0.17131 | 0.17131 | 0.17131 | 0.0 | 3.43 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.02 Other | | 0.3816 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 124 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445583 -326.39216 -326.39216 -264.86231 274.2188 75.068904 -1143.8746 -326.39216 0 1445600 -326.39925 -326.39925 -48.721791 -52.431429 -34.656261 -59.077683 -326.39925 0 1445700 -326.40044 -326.40044 -0.50238933 -0.94177163 1.8832118 -2.4486081 -326.40044 0 1445800 -326.40045 -326.40045 3.219149 2.5078088 -2.008905 9.1585431 -326.40045 0 1445900 -326.40045 -326.40045 -0.056385505 -0.062766098 -0.045528406 -0.060862012 -326.40045 0 1446000 -326.40045 -326.40045 0.0010889611 -0.001002326 -0.017548731 0.02181794 -326.40045 0 1446100 -326.40045 -326.40045 -9.2551316e-06 9.531484e-05 -5.075695e-05 -7.2323285e-05 -326.40045 0 1446168 -326.40045 -326.40045 -4.0312865e-06 3.6888498e-06 -2.1778594e-05 5.9958847e-06 -326.40045 0 Loop time of 5.18199 on 1 procs for 585 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.392159004 -326.400453009 -326.400453009 Force two-norm initial, final = 1.5228 2.87634e-08 Force max component initial, final = 1.42809 2.71819e-08 Final line search alpha, max atom move = 1 2.71819e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.251 | 4.251 | 4.251 | 0.0 | 82.03 Neigh | 0.34303 | 0.34303 | 0.34303 | 0.0 | 6.62 Comm | 0.10581 | 0.10581 | 0.10581 | 0.0 | 2.04 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.00 Modify | 0.0012155 | 0.0012155 | 0.0012155 | 0.0 | 0.02 Other | | 0.4807 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446168 -326.56013 -326.56013 -256.33518 291.54078 110.68066 -1171.227 -326.56013 0 1446200 -326.56854 -326.56854 -22.639113 -28.457756 21.453078 -60.91266 -326.56854 0 1446300 -326.56909 -326.56909 24.922225 27.034407 28.528452 19.203816 -326.56909 0 1446400 -326.56911 -326.56911 1.4903543 1.4923185 -0.058229926 3.0369743 -326.56911 0 1446500 -326.56911 -326.56911 0.99096835 0.89121433 1.6621814 0.41950932 -326.56911 0 1446600 -326.56911 -326.56911 0.071292439 0.051141087 0.12632988 0.036406349 -326.56911 0 1446700 -326.56911 -326.56911 0.01383998 0.023159681 0.020963378 -0.00260312 -326.56911 0 1446800 -326.56911 -326.56911 -0.00049175734 -0.019588773 0.0036849897 0.014428511 -326.56911 0 1446847 -326.56911 -326.56911 -0.0063624943 -0.0072253755 -0.0051665125 -0.0066955949 -326.56911 0 Loop time of 5.96297 on 1 procs for 679 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.560133388 -326.569107804 -326.569107804 Force two-norm initial, final = 1.56633 1.4095e-05 Force max component initial, final = 1.46172 9.01226e-06 Final line search alpha, max atom move = 1 9.01226e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8866 | 4.8866 | 4.8866 | 0.0 | 81.95 Neigh | 0.43051 | 0.43051 | 0.43051 | 0.0 | 7.22 Comm | 0.16778 | 0.16778 | 0.16778 | 0.0 | 2.81 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.0013978 | 0.0013978 | 0.0013978 | 0.0 | 0.02 Other | | 0.4765 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 93 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446847 -326.73052 -326.73052 -290.5045 194.94677 141.7968 -1208.2571 -326.73052 0 1446900 -326.73919 -326.73919 -109.01791 -63.407772 -196.52452 -67.121441 -326.73919 0 1447000 -326.73994 -326.73994 -4.4417775 -9.8077415 7.7973081 -11.314899 -326.73994 0 1447100 -326.73996 -326.73996 0.051806239 -3.5146055 3.7777106 -0.10768648 -326.73996 0 1447200 -326.73996 -326.73996 -0.14431894 4.1647681 3.3678503 -7.9655753 -326.73996 0 1447300 -326.73997 -326.73997 0.015544984 0.20358105 -0.017285927 -0.13966017 -326.73997 0 1447400 -326.73997 -326.73997 0.13178223 0.10406172 0.010101458 0.28118351 -326.73997 0 1447500 -326.73997 -326.73997 0.0045487634 -0.0081774885 0.050741445 -0.028917666 -326.73997 0 1447600 -326.73997 -326.73997 9.9058968e-05 0.00015288536 0.00012276831 2.1523233e-05 -326.73997 0 1447625 -326.73997 -326.73997 -4.0866529e-07 4.6162796e-06 3.0957252e-06 -8.9380007e-06 -326.73997 0 Loop time of 7.02585 on 1 procs for 778 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.730518481 -326.739965982 -326.739965982 Force two-norm initial, final = 1.59124 4.94254e-08 Force max component initial, final = 1.50742 1.11532e-08 Final line search alpha, max atom move = 1 1.11532e-08 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6223 | 5.6223 | 5.6223 | 0.0 | 80.02 Neigh | 0.59847 | 0.59847 | 0.59847 | 0.0 | 8.52 Comm | 0.23693 | 0.23693 | 0.23693 | 0.0 | 3.37 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.0016167 | 0.0016167 | 0.0016167 | 0.0 | 0.02 Other | | 0.5662 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 156 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447625 -326.8959 -326.8959 -346.84557 -4.4857637 169.43227 -1205.4832 -326.8959 0 1447700 -326.90495 -326.90495 2.8022211 -2.5058065 1.4767738 9.435696 -326.90495 0 1447800 -326.9051 -326.9051 -7.8777647 -1.974262 -6.896813 -14.762219 -326.9051 0 1447900 -326.90512 -326.90512 -0.03941706 -0.7946605 1.7346688 -1.0582594 -326.90512 0 1448000 -326.90512 -326.90512 -0.21366526 -0.28298866 -0.062060835 -0.29594629 -326.90512 0 1448100 -326.90512 -326.90512 0.54898431 0.94013621 0.5160664 0.19075031 -326.90512 0 1448200 -326.90512 -326.90512 0.049687673 0.056259559 0.039523945 0.053279515 -326.90512 0 1448246 -326.90512 -326.90512 0.0067456879 -0.00091886057 -0.010828149 0.031984073 -326.90512 0 Loop time of 5.68819 on 1 procs for 621 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 = -326.895902737 -326.905117249 -326.905117249 Force two-norm initial, final = 1.5703 6.64452e-05 Force max component initial, final = 1.50341 3.98943e-05 Final line search alpha, max atom move = 1 3.98943e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4911 | 4.4911 | 4.4911 | 0.0 | 78.95 Neigh | 0.51794 | 0.51794 | 0.51794 | 0.0 | 9.11 Comm | 0.26217 | 0.26217 | 0.26217 | 0.0 | 4.61 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0012813 | 0.0012813 | 0.0012813 | 0.0 | 0.02 Other | | 0.4155 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448246 -327.04741 -327.04741 -288.77727 -55.800672 220.37777 -1030.9089 -327.04741 0 1448300 -327.05427 -327.05427 -133.3398 16.377006 -155.62882 -260.76759 -327.05427 0 1448400 -327.05457 -327.05457 -1.1300884 -0.47692868 2.0241994 -4.9375358 -327.05457 0 1448500 -327.05458 -327.05458 -2.3647827 -3.6792078 1.3118262 -4.7269665 -327.05458 0 1448600 -327.05458 -327.05458 -0.031254058 -0.092894213 0.011438087 -0.012306047 -327.05458 0 1448700 -327.05458 -327.05458 -0.016506628 0.0008356286 -0.036787676 -0.013567835 -327.05458 0 1448800 -327.05458 -327.05458 -0.0043929581 -0.0139136 0.00040578716 0.00032893852 -327.05458 0 1448900 -327.05458 -327.05458 -0.0023715612 -0.0036314706 -0.00069882473 -0.0027843884 -327.05458 0 1448903 -327.05458 -327.05458 0.00095270021 0.0017288374 0.00062531825 0.00050394495 -327.05458 0 Loop time of 5.98919 on 1 procs for 657 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 = -327.04741487 -327.054578237 -327.054578237 Force two-norm initial, final = 1.3633 2.4721e-06 Force max component initial, final = 1.28516 2.15441e-06 Final line search alpha, max atom move = 1 2.15441e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7113 | 4.7113 | 4.7113 | 0.0 | 78.66 Neigh | 0.48533 | 0.48533 | 0.48533 | 0.0 | 8.10 Comm | 0.21972 | 0.21972 | 0.21972 | 0.0 | 3.67 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.021806 | 0.021806 | 0.021806 | 0.0 | 0.36 Other | | 0.5507 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 122 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448903 -327.17156 -327.17156 -194.48539 -81.781629 282.12516 -783.79969 -327.17156 0 1449000 -327.1759 -327.1759 -29.53053 -34.956185 -38.417191 -15.218213 -327.1759 0 1449100 -327.17594 -327.17594 0.83880572 0.99921678 1.0471562 0.47004415 -327.17594 0 1449200 -327.17594 -327.17594 0.060039059 0.091617693 -0.17919108 0.26769056 -327.17594 0 1449300 -327.17594 -327.17594 0.010229718 -0.0041679274 0.13247615 -0.09761907 -327.17594 0 1449400 -327.17594 -327.17594 0.036563788 0.094268209 0.014494307 0.00092884681 -327.17594 0 1449500 -327.17594 -327.17594 0.00019704446 0.00069449185 -0.0010621628 0.00095880433 -327.17594 0 1449550 -327.17594 -327.17594 5.9182937e-05 0.00010908879 3.9574386e-05 2.8885635e-05 -327.17594 0 Loop time of 5.5963 on 1 procs for 647 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.171559166 -327.175937735 -327.175937735 Force two-norm initial, final = 1.08101 2.06577e-07 Force max component initial, final = 0.97677 1.35917e-07 Final line search alpha, max atom move = 1 1.35917e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6306 | 4.6306 | 4.6306 | 0.0 | 82.74 Neigh | 0.21383 | 0.21383 | 0.21383 | 0.0 | 3.82 Comm | 0.35225 | 0.35225 | 0.35225 | 0.0 | 6.29 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0013492 | 0.0013492 | 0.0013492 | 0.0 | 0.02 Other | | 0.3981 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449550 -327.25761 -327.25761 -134.94792 -197.23094 333.14592 -540.75873 -327.25761 0 1449600 -327.25968 -327.25968 -0.85985843 -13.115872 12.103521 -1.5672251 -327.25968 0 1449700 -327.25978 -327.25978 -0.21926562 -0.21297431 -0.44004964 -0.0047729242 -327.25978 0 1449800 -327.25978 -327.25978 0.15226288 0.74389657 -0.047622847 -0.23948509 -327.25978 0 1449900 -327.25978 -327.25978 0.20680421 -0.10685082 0.082835138 0.64442831 -327.25978 0 1450000 -327.25978 -327.25978 0.031696368 0.038422221 0.029631433 0.027035451 -327.25978 0 1450100 -327.25978 -327.25978 2.4575897e-05 -2.9084166e-05 2.709149e-05 7.5720368e-05 -327.25978 0 1450200 -327.25978 -327.25978 7.633927e-06 3.7248897e-05 -3.6704273e-05 2.2357158e-05 -327.25978 0 1450221 -327.25978 -327.25978 4.7880077e-07 -7.7726497e-07 -7.5381577e-08 2.2890489e-06 -327.25978 0 Loop time of 5.82331 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 = -327.257611151 -327.259782033 -327.259782033 Force two-norm initial, final = 0.852075 5.95285e-09 Force max component initial, final = 0.67375 2.85236e-09 Final line search alpha, max atom move = 1 2.85236e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7612 | 4.7612 | 4.7612 | 0.0 | 81.76 Neigh | 0.26449 | 0.26449 | 0.26449 | 0.0 | 4.54 Comm | 0.22709 | 0.22709 | 0.22709 | 0.0 | 3.90 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0014343 | 0.0014343 | 0.0014343 | 0.0 | 0.02 Other | | 0.5688 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 74 Dangerous builds = 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 : 1450221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450221 -327.30241 -327.30241 -70.60459 -275.97445 342.14549 -277.98481 -327.30241 0 1450300 -327.30307 -327.30307 1.1458018 2.2720273 1.918992 -0.75361395 -327.30307 0 1450400 -327.30308 -327.30308 1.7090101 4.14427 2.2796939 -1.2969337 -327.30308 0 1450500 -327.30308 -327.30308 0.0045482881 -0.076417137 0.026592022 0.063469979 -327.30308 0 1450600 -327.30308 -327.30308 -0.026980674 -0.10203947 -0.11084492 0.13194236 -327.30308 0 1450700 -327.30308 -327.30308 -0.0029143874 -0.0024152477 -0.0014623135 -0.0048656009 -327.30308 0 1450800 -327.30308 -327.30308 -6.6046593e-07 1.5272968e-05 -1.1831687e-05 -5.4226796e-06 -327.30308 0 1450900 -327.30308 -327.30308 -1.4027688e-08 8.2636039e-08 -8.4033533e-08 -4.0685569e-08 -327.30308 0 1451000 -327.30308 -327.30308 4.1777752e-08 1.1766915e-08 7.3048168e-08 4.0518172e-08 -327.30308 0 1451100 -327.30308 -327.30308 3.6109712e-10 2.167357e-09 -2.4137647e-09 1.329699e-09 -327.30308 0 1451124 -327.30308 -327.30308 3.631461e-10 -5.8698335e-11 1.0504481e-09 9.7688512e-11 -327.30308 0 Loop time of 7.64565 on 1 procs for 903 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.302405182 -327.303077533 -327.303077533 Force two-norm initial, final = 0.656397 2.4014e-12 Force max component initial, final = 0.42623 1.30818e-12 Final line search alpha, max atom move = 1 1.30818e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4903 | 6.4903 | 6.4903 | 0.0 | 84.89 Neigh | 0.21843 | 0.21843 | 0.21843 | 0.0 | 2.86 Comm | 0.14322 | 0.14322 | 0.14322 | 0.0 | 1.87 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.022238 | 0.022238 | 0.022238 | 0.0 | 0.29 Other | | 0.7712 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 60 Dangerous builds = 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 : 1451124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451124 -327.30864 -327.30864 -10.746892 -370.73807 365.7174 -27.220004 -327.30864 0 1451200 -327.3088 -327.3088 0.23058305 -1.1854183 4.0994189 -2.2222514 -327.3088 0 1451300 -327.3088 -327.3088 0.04694769 -0.10069613 -0.17289385 0.41443305 -327.3088 0 1451400 -327.3088 -327.3088 -0.0097645221 -0.007788508 -0.012789165 -0.0087158937 -327.3088 0 1451500 -327.3088 -327.3088 -0.00031808394 -0.00034959278 -0.00035621874 -0.0002484403 -327.3088 0 1451600 -327.3088 -327.3088 -4.4917486e-07 3.123482e-06 -2.9717857e-06 -1.4992209e-06 -327.3088 0 1451654 -327.3088 -327.3088 -4.4684471e-10 -2.9067063e-10 -1.9174162e-09 8.6755271e-10 -327.3088 0 Loop time of 4.44101 on 1 procs for 530 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 = -327.308640981 -327.30880489 -327.30880489 Force two-norm initial, final = 0.650131 1.59567e-11 Force max component initial, final = 0.461816 4.79466e-12 Final line search alpha, max atom move = 1 4.79466e-12 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8451 | 3.8451 | 3.8451 | 0.0 | 86.58 Neigh | 0.090296 | 0.090296 | 0.090296 | 0.0 | 2.03 Comm | 0.21274 | 0.21274 | 0.21274 | 0.0 | 4.79 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.02 Other | | 0.2916 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 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 : 1451654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451654 -327.28128 -327.28128 43.890423 -459.28695 405.60451 185.35371 -327.28128 0 1451700 -327.2817 -327.2817 2.4871528 1.9274974 1.9248771 3.609084 -327.2817 0 1451800 -327.28171 -327.28171 -0.65426418 -0.59583218 -0.59272492 -0.77423544 -327.28171 0 1451900 -327.28171 -327.28171 0.029358291 0.22175397 0.076405523 -0.21008462 -327.28171 0 1452000 -327.28171 -327.28171 -0.01781751 -0.0077570973 -0.022483635 -0.023211798 -327.28171 0 1452063 -327.28171 -327.28171 -9.0528984e-05 -0.000993062 -0.00015101549 0.00087249054 -327.28171 0 Loop time of 3.51627 on 1 procs for 409 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 = -327.281279162 -327.281712229 -327.281712229 Force two-norm initial, final = 0.800591 8.04602e-06 Force max component initial, final = 0.572113 1.65082e-06 Final line search alpha, max atom move = 1 1.65082e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9603 | 2.9603 | 2.9603 | 0.0 | 84.19 Neigh | 0.038936 | 0.038936 | 0.038936 | 0.0 | 1.11 Comm | 0.19154 | 0.19154 | 0.19154 | 0.0 | 5.45 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.017173 | 0.017173 | 0.017173 | 0.0 | 0.49 Other | | 0.3082 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 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 : 1452063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452063 -327.3241 -327.3241 -69.542243 -0.037640214 68.934672 -277.52376 -327.3241 0 1452100 -327.32462 -327.32462 13.349453 17.435408 18.209538 4.4034138 -327.32462 0 1452200 -327.32465 -327.32465 -0.79300628 -0.94144617 -2.9801309 1.5425582 -327.32465 0 1452300 -327.32465 -327.32465 -0.39949898 0.79535901 0.30791282 -2.3017688 -327.32465 0 1452400 -327.32465 -327.32465 0.91512615 0.66834504 1.175424 0.90160945 -327.32465 0 1452500 -327.32465 -327.32465 -0.0067432422 0.039206323 -0.075165336 0.015729286 -327.32465 0 1452600 -327.32465 -327.32465 -0.0024318285 -0.00121847 -0.0015939145 -0.004483101 -327.32465 0 1452700 -327.32465 -327.32465 8.0392538e-06 1.8206571e-05 1.0855559e-06 4.8256347e-06 -327.32465 0 1452800 -327.32465 -327.32465 3.3378061e-08 4.7395946e-08 2.2870017e-08 2.9868218e-08 -327.32465 0 1452900 -327.32465 -327.32465 -5.9925905e-09 -5.5438834e-09 -3.2306585e-09 -9.2032297e-09 -327.32465 0 1452936 -327.32465 -327.32465 -4.3621716e-09 -3.2442349e-09 -4.0992874e-09 -5.7429926e-09 -327.32465 0 Loop time of 7.71345 on 1 procs for 873 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 = -327.324096181 -327.324651787 -327.324651787 Force two-norm initial, final = 0.370531 1.11954e-11 Force max component initial, final = 0.345714 7.15458e-12 Final line search alpha, max atom move = 1 7.15458e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0653 | 6.0653 | 6.0653 | 0.0 | 78.63 Neigh | 0.5463 | 0.5463 | 0.5463 | 0.0 | 7.08 Comm | 0.28376 | 0.28376 | 0.28376 | 0.0 | 3.68 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.022229 | 0.022229 | 0.022229 | 0.0 | 0.29 Other | | 0.7956 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452936 -327.27968 -327.27968 73.712292 -488.51315 417.2948 292.35522 -327.27968 0 1453000 -327.28045 -327.28045 6.858815 19.444479 -1.150711 2.2826767 -327.28045 0 1453100 -327.28046 -327.28046 1.29694 1.2763838 0.98285288 1.6315832 -327.28046 0 1453200 -327.28046 -327.28046 0.023407375 0.0079417296 -0.15745261 0.219733 -327.28046 0 1453300 -327.28046 -327.28046 0.21724544 0.2050249 0.24199457 0.20471684 -327.28046 0 1453342 -327.28046 -327.28046 0.00070518097 -0.0053662582 -0.0035272497 0.011009051 -327.28046 0 Loop time of 3.53506 on 1 procs for 406 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 = -327.279676785 -327.280460084 -327.280460084 Force two-norm initial, final = 0.885908 1.87406e-05 Force max component initial, final = 0.608502 1.37122e-05 Final line search alpha, max atom move = 1 1.37122e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8785 | 2.8785 | 2.8785 | 0.0 | 81.43 Neigh | 0.26934 | 0.26934 | 0.26934 | 0.0 | 7.62 Comm | 0.094955 | 0.094955 | 0.094955 | 0.0 | 2.69 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.00 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.02 Other | | 0.2913 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453342 -327.22032 -327.22032 99.857064 -474.05352 385.90465 387.72006 -327.22032 0 1453400 -327.22147 -327.22147 -1.2781634 3.8256357 -4.9822488 -2.6778771 -327.22147 0 1453500 -327.2215 -327.2215 -0.17734898 -0.18525297 -0.4716894 0.12489544 -327.2215 0 1453559 -327.2215 -327.2215 -0.00090450717 0.004081731 0.0044857359 -0.011280988 -327.2215 0 Loop time of 2.19887 on 1 procs for 217 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 = -327.220324153 -327.221502838 -327.221502838 Force two-norm initial, final = 0.912855 2.96508e-05 Force max component initial, final = 0.590534 1.40517e-05 Final line search alpha, max atom move = 1 1.40517e-05 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5101 | 1.5101 | 1.5101 | 0.0 | 68.67 Neigh | 0.33814 | 0.33814 | 0.33814 | 0.0 | 15.38 Comm | 0.15248 | 0.15248 | 0.15248 | 0.0 | 6.93 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.02 Other | | 0.1977 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 56 Dangerous builds = 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 : 1453559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453559 -327.15617 -327.15617 109.8379 -429.147 339.3107 419.35 -327.15617 0 1453600 -327.15741 -327.15741 -1.2552713 -1.3150708 8.6351582 -11.085901 -327.15741 0 1453700 -327.15746 -327.15746 -1.9402089 1.0962315 -2.9929863 -3.923872 -327.15746 0 1453800 -327.15746 -327.15746 1.0899736 1.7592235 1.5572562 -0.04655905 -327.15746 0 1453900 -327.15746 -327.15746 -0.83314498 -0.016740473 -1.4812134 -1.001481 -327.15746 0 1454000 -327.15746 -327.15746 -0.12322692 0.15944896 -0.34123019 -0.18789953 -327.15746 0 1454100 -327.15746 -327.15746 -0.0059354431 -0.040964811 -0.011859465 0.035017947 -327.15746 0 1454200 -327.15746 -327.15746 0.03740088 0.01707881 0.060977134 0.034146696 -327.15746 0 1454211 -327.15746 -327.15746 -0.02148194 -0.038860794 -0.0063912193 -0.019193807 -327.15746 0 Loop time of 6.02614 on 1 procs for 652 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 = -327.156171725 -327.157462574 -327.157462574 Force two-norm initial, final = 0.872219 5.81201e-05 Force max component initial, final = 0.534646 4.84338e-05 Final line search alpha, max atom move = 1 4.84338e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9055 | 4.9055 | 4.9055 | 0.0 | 81.40 Neigh | 0.47223 | 0.47223 | 0.47223 | 0.0 | 7.84 Comm | 0.2073 | 0.2073 | 0.2073 | 0.0 | 3.44 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0013835 | 0.0013835 | 0.0013835 | 0.0 | 0.02 Other | | 0.4394 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 95 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454211 -327.09535 -327.09535 105.8583 -360.73123 281.97049 396.33566 -327.09535 0 1454300 -327.09646 -327.09646 0.12728955 0.74900771 -1.1703378 0.80319878 -327.09646 0 1454400 -327.09646 -327.09646 -0.5685227 -1.6474932 0.88367657 -0.94175151 -327.09646 0 1454500 -327.09646 -327.09646 -0.28516371 -0.70341323 -0.20915615 0.057078261 -327.09646 0 1454600 -327.09646 -327.09646 -0.14481973 -0.049512091 -0.20910254 -0.17584454 -327.09646 0 1454700 -327.09646 -327.09646 -3.1044892e-05 -0.00074012034 0.0012309731 -0.00058398746 -327.09646 0 1454800 -327.09646 -327.09646 1.1401465e-06 1.2740482e-06 1.5515794e-06 5.9481193e-07 -327.09646 0 1454821 -327.09646 -327.09646 -1.0749243e-09 2.6020313e-08 -6.005454e-07 5.7130032e-07 -327.09646 0 Loop time of 4.92602 on 1 procs for 610 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.09535018 -327.096460786 -327.096460786 Force two-norm initial, final = 0.767979 1.07644e-09 Force max component initial, final = 0.493824 7.48223e-10 Final line search alpha, max atom move = 1 7.48223e-10 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1074 | 4.1074 | 4.1074 | 0.0 | 83.38 Neigh | 0.21081 | 0.21081 | 0.21081 | 0.0 | 4.28 Comm | 0.14458 | 0.14458 | 0.14458 | 0.0 | 2.93 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.03 Other | | 0.4617 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 169.259 Neighbor list builds = 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 : 1454821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454821 -327.04433 -327.04433 124.10399 -229.60922 259.29425 342.62695 -327.04433 0 1454900 -327.04513 -327.04513 -1.2950471 1.532737 0.10278141 -5.5206596 -327.04513 0 1455000 -327.04514 -327.04514 -1.0865033 -1.6290829 0.68817739 -2.3186045 -327.04514 0 1455100 -327.04514 -327.04514 -0.14094231 0.025900574 -0.49944081 0.050713322 -327.04514 0 1455200 -327.04514 -327.04514 -0.037144306 -0.0222423 -0.03041351 -0.058777107 -327.04514 0 1455300 -327.04514 -327.04514 -1.0775736e-05 -9.4917565e-06 5.8456128e-07 -2.3420012e-05 -327.04514 0 1455304 -327.04514 -327.04514 5.1694935e-06 4.5394904e-06 5.2773766e-06 5.6916136e-06 -327.04514 0 Loop time of 4.12594 on 1 procs for 483 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.044334801 -327.04513914 -327.04513914 Force two-norm initial, final = 0.619363 1.95249e-08 Force max component initial, final = 0.426951 7.09222e-09 Final line search alpha, max atom move = 1 7.09222e-09 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2548 | 3.2548 | 3.2548 | 0.0 | 78.89 Neigh | 0.27361 | 0.27361 | 0.27361 | 0.0 | 6.63 Comm | 0.23728 | 0.23728 | 0.23728 | 0.0 | 5.75 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.02 Other | | 0.3591 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 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 : 1455304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455304 -327.00864 -327.00864 63.983435 -163.99315 88.778992 267.16446 -327.00864 0 1455400 -327.00905 -327.00905 0.89820012 3.7614225 2.6641379 -3.73096 -327.00905 0 1455500 -327.00905 -327.00905 -1.755748 -2.4001421 -1.1506546 -1.7164472 -327.00905 0 1455600 -327.00905 -327.00905 -0.013906295 0.17155565 -0.81044455 0.59717002 -327.00905 0 1455700 -327.00905 -327.00905 0.074541056 0.046193991 0.2323226 -0.054893422 -327.00905 0 1455800 -327.00905 -327.00905 -0.073558191 -0.1635531 -0.076711003 0.019589526 -327.00905 0 1455900 -327.00905 -327.00905 -0.090910624 -0.099849331 -0.1222972 -0.050585337 -327.00905 0 1456000 -327.00905 -327.00905 0.028881116 0.038827181 0.040842453 0.0069737135 -327.00905 0 1456100 -327.00905 -327.00905 1.0465143e-05 -8.9355906e-05 -7.0220664e-05 0.000190972 -327.00905 0 1456200 -327.00905 -327.00905 -2.9513047e-07 -3.721052e-07 -2.3793603e-07 -2.7535017e-07 -327.00905 0 1456268 -327.00905 -327.00905 1.3834454e-09 -8.8798897e-11 4.1797939e-09 5.9341303e-11 -327.00905 0 Loop time of 8.10886 on 1 procs for 964 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.008642855 -327.009049237 -327.009049237 Force two-norm initial, final = 0.4143 7.90758e-12 Force max component initial, final = 0.332959 5.2093e-12 Final line search alpha, max atom move = 1 5.2093e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8365 | 6.8365 | 6.8365 | 0.0 | 84.31 Neigh | 0.2563 | 0.2563 | 0.2563 | 0.0 | 3.16 Comm | 0.31296 | 0.31296 | 0.31296 | 0.0 | 3.86 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.0020168 | 0.0020168 | 0.0020168 | 0.0 | 0.02 Other | | 0.7007 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456268 -326.99052 -326.99052 33.622969 -82.79922 34.054778 149.61335 -326.99052 0 1456300 -326.99063 -326.99063 9.0679916 11.443881 10.400578 5.3595165 -326.99063 0 1456400 -326.99065 -326.99065 1.883284 1.630299 2.2395698 1.7799832 -326.99065 0 1456500 -326.99065 -326.99065 0.87263908 2.6584673 -0.58864228 0.54809226 -326.99065 0 1456600 -326.99065 -326.99065 0.67790076 0.69003845 0.37962338 0.96404046 -326.99065 0 1456700 -326.99065 -326.99065 -0.14709108 0.052383824 -0.30957818 -0.18407888 -326.99065 0 1456800 -326.99065 -326.99065 -0.11232651 -0.31501274 -0.011167212 -0.01079957 -326.99065 0 1456900 -326.99065 -326.99065 -0.032809223 -0.063512055 -0.035928686 0.0010130735 -326.99065 0 1457000 -326.99065 -326.99065 0.18203182 0.25665413 0.12978748 0.15965384 -326.99065 0 1457100 -326.99065 -326.99065 -8.1170375e-05 -0.00028146891 -9.6272923e-05 0.0001342307 -326.99065 0 1457200 -326.99065 -326.99065 -6.4576273e-06 -2.7605516e-06 -9.9446195e-06 -6.6677109e-06 -326.99065 0 1457300 -326.99065 -326.99065 3.2753035e-09 2.9394434e-08 -8.873817e-09 -1.0694706e-08 -326.99065 0 1457324 -326.99065 -326.99065 -1.4746488e-09 -3.2315907e-09 2.351926e-09 -3.5442818e-09 -326.99065 0 Loop time of 8.71173 on 1 procs for 1056 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 = -326.99051661 -326.990650983 -326.990650983 Force two-norm initial, final = 0.221604 4.2588e-11 Force max component initial, final = 0.186474 8.16444e-12 Final line search alpha, max atom move = 1 8.16444e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.487 | 7.487 | 7.487 | 0.0 | 85.94 Neigh | 0.11896 | 0.11896 | 0.11896 | 0.0 | 1.37 Comm | 0.32739 | 0.32739 | 0.32739 | 0.0 | 3.76 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.022494 | 0.022494 | 0.022494 | 0.0 | 0.26 Other | | 0.7554 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 1457324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457324 -326.99172 -326.99172 50.735821 79.798237 29.045052 43.364173 -326.99172 0 1457400 -326.99173 -326.99173 -0.3777443 0.40702084 -0.84222232 -0.69803142 -326.99173 0 1457500 -326.99173 -326.99173 -0.073562935 -0.047772672 0.14466131 -0.31757744 -326.99173 0 1457600 -326.99173 -326.99173 -0.047513074 -0.17321002 0.20237762 -0.17170683 -326.99173 0 1457700 -326.99173 -326.99173 0.04229502 0.33105651 -0.22162158 0.017450136 -326.99173 0 1457800 -326.99173 -326.99173 -0.014153526 -0.014054184 -0.018502903 -0.0099034906 -326.99173 0 1457829 -326.99173 -326.99173 0.0016374061 -0.0034606822 0.0059346503 0.0024382502 -326.99173 0 Loop time of 4.14185 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.991717896 -326.991726748 -326.991726748 Force two-norm initial, final = 0.119192 9.21277e-06 Force max component initial, final = 0.099462 7.39745e-06 Final line search alpha, max atom move = 1 7.39745e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6461 | 3.6461 | 3.6461 | 0.0 | 88.03 Neigh | 0.002878 | 0.002878 | 0.002878 | 0.0 | 0.07 Comm | 0.11694 | 0.11694 | 0.11694 | 0.0 | 2.82 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.021491 | 0.021491 | 0.021491 | 0.0 | 0.52 Other | | 0.3542 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 1457829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457829 -327.01174 -327.01174 18.091074 157.20866 -24.540288 -78.395148 -327.01174 0 1457900 -327.01184 -327.01184 -4.5082286 3.1954588 -10.212744 -6.5074011 -327.01184 0 1458000 -327.01184 -327.01184 0.51105764 4.0504023 -3.9528021 1.4355727 -327.01184 0 1458100 -327.01185 -327.01185 -1.9985947 -0.92774591 -2.9434289 -2.1246092 -327.01185 0 1458200 -327.01185 -327.01185 0.56738978 2.6440811 0.38143491 -1.3233467 -327.01185 0 1458300 -327.01185 -327.01185 -0.1697957 -0.01991936 -0.26310327 -0.22636447 -327.01185 0 1458400 -327.01185 -327.01185 -0.0050729565 -0.0077717565 0.003112662 -0.010559775 -327.01185 0 1458500 -327.01185 -327.01185 -0.0017435557 -0.0036830345 0.0057793367 -0.0073269692 -327.01185 0 1458575 -327.01185 -327.01185 3.5571563e-06 4.2257984e-06 6.2825415e-06 1.6312914e-07 -327.01185 0 Loop time of 6.40356 on 1 procs for 746 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.011742534 -327.011846007 -327.011846007 Force two-norm initial, final = 0.225691 1.98327e-07 Force max component initial, final = 0.195958 4.99922e-08 Final line search alpha, max atom move = 1 4.99922e-08 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.348 | 5.348 | 5.348 | 0.0 | 83.52 Neigh | 0.24517 | 0.24517 | 0.24517 | 0.0 | 3.83 Comm | 0.26251 | 0.26251 | 0.26251 | 0.0 | 4.10 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0015583 | 0.0015583 | 0.0015583 | 0.0 | 0.02 Other | | 0.546 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458575 -327.04822 -327.04822 -60.516832 190.34288 -131.03832 -240.85505 -327.04822 0 1458600 -327.04862 -327.04862 -6.2394983 -3.992719 -2.1129395 -12.612836 -327.04862 0 1458700 -327.04865 -327.04865 0.32983815 -0.028861199 0.38759951 0.63077613 -327.04865 0 1458800 -327.04865 -327.04865 -0.32845369 1.0970089 -0.34663872 -1.7357312 -327.04865 0 1458900 -327.04865 -327.04865 0.1129795 0.15205846 0.10322474 0.083655296 -327.04865 0 1459000 -327.04865 -327.04865 -0.00020320085 0.045954634 -0.04251463 -0.0040496065 -327.04865 0 1459005 -327.04865 -327.04865 -0.0060679459 -0.051641818 0.031812584 0.0016253971 -327.04865 0 Loop time of 3.81577 on 1 procs for 430 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.048223782 -327.04865397 -327.04865397 Force two-norm initial, final = 0.425553 7.74403e-05 Force max component initial, final = 0.300226 6.43597e-05 Final line search alpha, max atom move = 1 6.43597e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1144 | 3.1144 | 3.1144 | 0.0 | 81.62 Neigh | 0.30033 | 0.30033 | 0.30033 | 0.0 | 7.87 Comm | 0.10487 | 0.10487 | 0.10487 | 0.0 | 2.75 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.02 Other | | 0.2951 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 1459005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459005 -327.09769 -327.09769 -98.406946 268.96335 -234.28519 -329.89899 -327.09769 0 1459100 -327.0985 -327.0985 1.540165 4.1873309 1.7593889 -1.3262247 -327.0985 0 1459200 -327.09851 -327.09851 -0.11735082 -0.48762564 0.71345632 -0.57788315 -327.09851 0 1459300 -327.09851 -327.09851 0.009730525 0.01442427 0.030508114 -0.015740809 -327.09851 0 1459400 -327.09851 -327.09851 7.1773925e-05 0.00019006064 7.7933827e-05 -5.2672693e-05 -327.09851 0 Loop time of 3.54051 on 1 procs for 395 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.097694316 -327.098507234 -327.098507234 Force two-norm initial, final = 0.617707 3.55212e-07 Force max component initial, final = 0.411192 2.36827e-07 Final line search alpha, max atom move = 1 2.36827e-07 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7113 | 2.7113 | 2.7113 | 0.0 | 76.58 Neigh | 0.31924 | 0.31924 | 0.31924 | 0.0 | 9.02 Comm | 0.12437 | 0.12437 | 0.12437 | 0.0 | 3.51 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.02 Other | | 0.3847 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459400 -327.15551 -327.15551 -128.12571 350.49997 -310.49862 -424.37849 -327.15551 0 1459500 -327.15675 -327.15675 -3.4845748 -2.4675981 0.39825115 -8.3843775 -327.15675 0 1459600 -327.15676 -327.15676 1.5094516 -0.45251215 2.4010438 2.5798232 -327.15676 0 1459700 -327.15676 -327.15676 -0.36939281 -0.25317761 -0.40533263 -0.44966819 -327.15676 0 1459800 -327.15676 -327.15676 -0.013198409 -0.030479234 -0.017960309 0.0088443144 -327.15676 0 1459900 -327.15676 -327.15676 -0.046771116 -0.04958201 -0.16283489 0.072103552 -327.15676 0 1459994 -327.15676 -327.15676 0.018697426 0.025739914 0.018630497 0.011721868 -327.15676 0 Loop time of 5.2135 on 1 procs for 594 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 = -327.155514255 -327.156762086 -327.156762086 Force two-norm initial, final = 0.800632 6.16035e-05 Force max component initial, final = 0.528897 3.20671e-05 Final line search alpha, max atom move = 1 3.20671e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5039 | 4.5039 | 4.5039 | 0.0 | 86.39 Neigh | 0.19719 | 0.19719 | 0.19719 | 0.0 | 3.78 Comm | 0.10778 | 0.10778 | 0.10778 | 0.0 | 2.07 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.021624 | 0.021624 | 0.021624 | 0.0 | 0.41 Other | | 0.3828 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 1459994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459994 -327.21518 -327.21518 -129.56689 410.71926 -364.96669 -434.45325 -327.21518 0 1460000 -327.21609 -327.21609 -45.315362 -23.480741 9.9610898 -122.42643 -327.21609 0 1460100 -327.21652 -327.21652 -3.1001984 8.4386395 -0.14096984 -17.598265 -327.21652 0 1460200 -327.21653 -327.21653 -1.2506183 0.12063888 -2.6202681 -1.2522257 -327.21653 0 1460300 -327.21653 -327.21653 -0.43785128 0.69261889 -1.7796098 -0.2265629 -327.21653 0 1460400 -327.21653 -327.21653 -0.07245733 -0.061490148 -0.50474688 0.34886504 -327.21653 0 1460500 -327.21653 -327.21653 0.010310551 0.0079093308 0.011982341 0.01103998 -327.21653 0 1460510 -327.21653 -327.21653 -0.00066770345 -0.00086708382 -0.00022200299 -0.00091402354 -327.21653 0 Loop time of 4.76142 on 1 procs for 516 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.215175271 -327.216534214 -327.216534214 Force two-norm initial, final = 0.885348 2.09962e-06 Force max component initial, final = 0.541381 1.13907e-06 Final line search alpha, max atom move = 1 1.13907e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8353 | 3.8353 | 3.8353 | 0.0 | 80.55 Neigh | 0.4316 | 0.4316 | 0.4316 | 0.0 | 9.06 Comm | 0.18593 | 0.18593 | 0.18593 | 0.0 | 3.90 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.02 Other | | 0.3074 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460510 -327.2677 -327.2677 -48.59215 478.26476 -329.87796 -294.16325 -327.2677 0 1460600 -327.26859 -327.26859 -3.7677713 -8.0344751 -2.0734411 -1.1953978 -327.26859 0 1460700 -327.26861 -327.26861 0.053061955 0.23856111 -0.027445337 -0.051929908 -327.26861 0 1460800 -327.26861 -327.26861 -0.87836018 -0.70924008 -0.92031589 -1.0055246 -327.26861 0 1460900 -327.26861 -327.26861 0.040465667 -0.070383625 -0.00017475412 0.19195538 -327.26861 0 1461000 -327.26861 -327.26861 0.077384613 0.037350986 0.083936605 0.11086625 -327.26861 0 1461100 -327.26861 -327.26861 0.033463632 0.017830219 0.0071976127 0.075363065 -327.26861 0 1461192 -327.26861 -327.26861 0.038979065 0.045066437 0.045263328 0.026607431 -327.26861 0 Loop time of 5.88173 on 1 procs for 682 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.267703783 -327.268610753 -327.268610753 Force two-norm initial, final = 0.82089 0.000109275 Force max component initial, final = 0.595895 5.64068e-05 Final line search alpha, max atom move = 1 5.64068e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8747 | 4.8747 | 4.8747 | 0.0 | 82.88 Neigh | 0.29049 | 0.29049 | 0.29049 | 0.0 | 4.94 Comm | 0.23119 | 0.23119 | 0.23119 | 0.0 | 3.93 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0014117 | 0.0014117 | 0.0014117 | 0.0 | 0.02 Other | | 0.4837 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461192 -327.30424 -327.30424 -56.869225 427.98563 -359.71978 -238.87352 -327.30424 0 1461200 -327.30467 -327.30467 -8.1126215 -22.355087 -5.6967736 3.7139961 -327.30467 0 1461300 -327.30483 -327.30483 -1.8378741 0.021233815 -3.9262261 -1.6086301 -327.30483 0 1461400 -327.30483 -327.30483 1.0243595 1.8275797 1.4109529 -0.16545417 -327.30483 0 1461500 -327.30483 -327.30483 0.82746048 1.3156057 1.0143638 0.15241195 -327.30483 0 1461600 -327.30483 -327.30483 0.29681576 0.11804853 0.54802859 0.22437017 -327.30483 0 1461700 -327.30483 -327.30483 -0.019056523 0.021596626 -0.044673886 -0.034092308 -327.30483 0 1461800 -327.30483 -327.30483 0.006611231 0.0036568077 -0.0019768329 0.018153718 -327.30483 0 1461900 -327.30483 -327.30483 0.00028093106 -0.017976988 -0.0063359359 0.025155717 -327.30483 0 1462000 -327.30483 -327.30483 -2.5077733e-07 4.9175279e-06 1.6311312e-06 -7.3009911e-06 -327.30483 0 1462100 -327.30483 -327.30483 -4.2281106e-09 3.1428677e-10 -9.9275753e-09 -3.0710433e-09 -327.30483 0 1462200 -327.30483 -327.30483 -1.6951265e-09 -1.6962758e-09 -7.6970697e-09 4.3079659e-09 -327.30483 0 1462207 -327.30483 -327.30483 -3.4893868e-09 -1.992424e-08 -3.5401661e-09 1.2996246e-08 -327.30483 0 Loop time of 8.54128 on 1 procs for 1015 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.304238479 -327.304831684 -327.304831684 Force two-norm initial, final = 0.762823 3.07614e-11 Force max component initial, final = 0.533222 2.48129e-11 Final line search alpha, max atom move = 1 2.48129e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.158 | 7.158 | 7.158 | 0.0 | 83.80 Neigh | 0.2887 | 0.2887 | 0.2887 | 0.0 | 3.38 Comm | 0.33071 | 0.33071 | 0.33071 | 0.0 | 3.87 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.0021172 | 0.0021172 | 0.0021172 | 0.0 | 0.02 Other | | 0.7614 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 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 : 1462207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462207 -327.31526 -327.31526 0.90047915 455.83873 -385.49013 -67.647157 -327.31526 0 1462300 -327.31548 -327.31548 -6.2793841 -6.9356111 -8.856422 -3.0461193 -327.31548 0 1462400 -327.31549 -327.31549 -1.2736159 -1.2229409 -2.0209933 -0.57691353 -327.31549 0 1462500 -327.31549 -327.31549 1.2670969 1.8583469 1.2428478 0.70009617 -327.31549 0 1462600 -327.31549 -327.31549 0.10518613 0.41087658 0.099156424 -0.1944746 -327.31549 0 1462700 -327.31549 -327.31549 -0.037509019 -0.13286583 0.15599812 -0.13565935 -327.31549 0 1462800 -327.31549 -327.31549 -0.15420099 -0.073193281 -0.22182629 -0.16758341 -327.31549 0 1462900 -327.31549 -327.31549 0.0012002315 -0.072400847 -0.038344372 0.11434591 -327.31549 0 1462978 -327.31549 -327.31549 0.00033631042 -0.013885802 0.014411606 0.00048312676 -327.31549 0 Loop time of 6.57536 on 1 procs for 771 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.315256635 -327.315487187 -327.315487187 Force two-norm initial, final = 0.749256 2.63876e-05 Force max component initial, final = 0.567872 1.7959e-05 Final line search alpha, max atom move = 1 1.7959e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5614 | 5.5614 | 5.5614 | 0.0 | 84.58 Neigh | 0.25338 | 0.25338 | 0.25338 | 0.0 | 3.85 Comm | 0.24275 | 0.24275 | 0.24275 | 0.0 | 3.69 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0016694 | 0.0016694 | 0.0016694 | 0.0 | 0.03 Other | | 0.5159 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19570 ave 19570 max 19570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19570 Ave neighs/atom = 168.707 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462978 -327.29296 -327.29296 36.161208 345.315 -384.61742 147.78604 -327.29296 0 1463000 -327.29324 -327.29324 -5.0865678 -14.039782 20.054589 -21.27451 -327.29324 0 1463100 -327.29326 -327.29326 -1.4574205 -2.9055829 -0.35648656 -1.1101921 -327.29326 0 1463200 -327.29326 -327.29326 2.7013251 2.133779 1.191967 4.7782294 -327.29326 0 1463300 -327.29326 -327.29326 0.6330344 0.60371246 0.41288586 0.8825049 -327.29326 0 1463400 -327.29326 -327.29326 0.05651476 0.12366225 0.06519395 -0.019311918 -327.29326 0 1463500 -327.29326 -327.29326 0.027311686 0.063236967 0.091052891 -0.072354799 -327.29326 0 1463600 -327.29326 -327.29326 -0.0019731264 0.0086075249 0.050524399 -0.065051303 -327.29326 0 1463700 -327.29326 -327.29326 0.00033964881 -0.004113032 0.0062240748 -0.0010920964 -327.29326 0 1463800 -327.29326 -327.29326 0.00012163116 -1.5951732e-05 -2.9496769e-05 0.00041034199 -327.29326 0 1463900 -327.29326 -327.29326 2.2785304e-07 2.076979e-07 2.8425075e-07 1.9161046e-07 -327.29326 0 1463975 -327.29326 -327.29326 -6.2601227e-08 -5.9296759e-08 -9.9773004e-08 -2.8733918e-08 -327.29326 0 Loop time of 8.37398 on 1 procs for 997 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.292960193 -327.293263147 -327.293263147 Force two-norm initial, final = 0.672426 1.51578e-10 Force max component initial, final = 0.479147 1.24335e-10 Final line search alpha, max atom move = 1 1.24335e-10 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1487 | 7.1487 | 7.1487 | 0.0 | 85.37 Neigh | 0.17203 | 0.17203 | 0.17203 | 0.0 | 2.05 Comm | 0.34547 | 0.34547 | 0.34547 | 0.0 | 4.13 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.00 Modify | 0.0020723 | 0.0020723 | 0.0020723 | 0.0 | 0.02 Other | | 0.7054 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 1463975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463975 -327.23232 -327.23232 79.971318 274.95048 -437.74942 402.7129 -327.23232 0 1464000 -327.23352 -327.23352 -5.3389211 -5.2926792 -1.2785565 -9.4455276 -327.23352 0 1464100 -327.23362 -327.23362 2.3032716 -2.1547877 3.8137648 5.2508377 -327.23362 0 1464200 -327.23363 -327.23363 -0.08890489 0.18768166 -0.070145075 -0.38425125 -327.23363 0 1464300 -327.23363 -327.23363 -0.73254568 -0.80768168 -1.0916731 -0.29828224 -327.23363 0 1464400 -327.23363 -327.23363 4.0436058e-06 0.0064948274 0.0023407698 -0.0088234664 -327.23363 0 1464500 -327.23363 -327.23363 -6.3220091e-05 -0.00050977259 0.00055040485 -0.00023029253 -327.23363 0 1464600 -327.23363 -327.23363 -1.6918598e-05 -7.1592657e-05 1.719225e-05 3.6446115e-06 -327.23363 0 1464622 -327.23363 -327.23363 -1.5405332e-06 8.3724266e-07 -1.6068085e-07 -5.2981615e-06 -327.23363 0 Loop time of 5.47038 on 1 procs for 647 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 = -327.232316714 -327.233628382 -327.233628382 Force two-norm initial, final = 0.83094 8.75987e-09 Force max component initial, final = 0.545357 6.59977e-09 Final line search alpha, max atom move = 1 6.59977e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.615 | 4.615 | 4.615 | 0.0 | 84.36 Neigh | 0.16714 | 0.16714 | 0.16714 | 0.0 | 3.06 Comm | 0.23207 | 0.23207 | 0.23207 | 0.0 | 4.24 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0013273 | 0.0013273 | 0.0013273 | 0.0 | 0.02 Other | | 0.4546 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464622 -327.13055 -327.13055 166.06882 165.13891 -354.58286 687.65041 -327.13055 0 1464700 -327.1339 -327.1339 -17.751912 -23.801783 -22.327111 -7.1268401 -327.1339 0 1464800 -327.13395 -327.13395 -1.0280274 -2.8135213 1.9668557 -2.2374166 -327.13395 0 1464900 -327.13395 -327.13395 -2.1902873 -13.955323 7.1870063 0.19745482 -327.13395 0 1465000 -327.13395 -327.13395 -0.029738178 -1.3388135 1.0995995 0.14999949 -327.13395 0 1465100 -327.13395 -327.13395 0.0097870384 -0.015401946 0.048452073 -0.0036890121 -327.13395 0 1465200 -327.13395 -327.13395 -0.0030313383 -0.0031999931 -0.00064383127 -0.0052501905 -327.13395 0 1465253 -327.13395 -327.13395 0.00025068096 0.00023722264 0.00011368447 0.00040113578 -327.13395 0 Loop time of 5.24692 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.130548372 -327.133954543 -327.133954543 Force two-norm initial, final = 1.01854 7.46112e-07 Force max component initial, final = 0.856756 4.99711e-07 Final line search alpha, max atom move = 1 4.99711e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1647 | 4.1647 | 4.1647 | 0.0 | 79.37 Neigh | 0.40123 | 0.40123 | 0.40123 | 0.0 | 7.65 Comm | 0.1451 | 0.1451 | 0.1451 | 0.0 | 2.77 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.021708 | 0.021708 | 0.021708 | 0.0 | 0.41 Other | | 0.5139 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465253 -326.99467 -326.99467 226.15736 45.57286 -305.14195 938.04118 -326.99467 0 1465300 -327.00045 -327.00045 13.42284 14.557515 19.362575 6.3484288 -327.00045 0 1465400 -327.0007 -327.0007 0.37477027 0.32260394 0.60489415 0.19681274 -327.0007 0 1465500 -327.0007 -327.0007 -0.17677206 0.35215625 -1.1857019 0.30322949 -327.0007 0 1465600 -327.0007 -327.0007 0.014921364 0.001317173 0.051211514 -0.0077645938 -327.0007 0 1465700 -327.0007 -327.0007 0.00080311141 0.00078531343 0.00038941194 0.0012346088 -327.0007 0 1465723 -327.0007 -327.0007 -0.00066619923 0.0018993074 -0.00096783082 -0.0029300743 -327.0007 0 Loop time of 4.20909 on 1 procs for 470 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 = -326.994668712 -327.000701083 -327.000701083 Force two-norm initial, final = 1.27812 4.63036e-06 Force max component initial, final = 1.16896 3.65077e-06 Final line search alpha, max atom move = 1 3.65077e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3548 | 3.3548 | 3.3548 | 0.0 | 79.70 Neigh | 0.37217 | 0.37217 | 0.37217 | 0.0 | 8.84 Comm | 0.17674 | 0.17674 | 0.17674 | 0.0 | 4.20 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.00 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.02 Other | | 0.3042 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465723 -326.83605 -326.83605 302.79457 10.673187 -248.31071 1146.0212 -326.83605 0 1465800 -326.84416 -326.84416 -54.502416 17.616137 -148.29656 -32.82683 -326.84416 0 1465900 -326.84438 -326.84438 -0.41675049 -11.125819 6.3127837 3.562784 -326.84438 0 1466000 -326.84438 -326.84438 0.39231827 1.5509748 -0.6515654 0.27754546 -326.84438 0 1466100 -326.84438 -326.84438 0.079317272 -0.10506494 -0.53425992 0.87727668 -326.84438 0 1466200 -326.84438 -326.84438 -0.027429274 0.086880446 -0.13219422 -0.036974048 -326.84438 0 1466300 -326.84438 -326.84438 -0.011554716 -0.64981702 0.14155962 0.47359326 -326.84438 0 1466400 -326.84438 -326.84438 0.048594362 -0.1679817 -0.039985399 0.35375018 -326.84438 0 1466500 -326.84438 -326.84438 -0.000970321 -0.02394307 0.018775865 0.002256242 -326.84438 0 1466600 -326.84438 -326.84438 -5.866734e-06 -6.3153965e-05 2.6029736e-05 1.9524027e-05 -326.84438 0 1466700 -326.84438 -326.84438 1.0190418e-08 -5.5256979e-08 -8.6492042e-09 9.4477437e-08 -326.84438 0 1466793 -326.84438 -326.84438 -1.1214487e-08 -1.0996751e-07 2.2247211e-08 5.4076836e-08 -326.84438 0 Loop time of 9.63588 on 1 procs for 1070 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 = -326.83604574 -326.844384419 -326.844384419 Force two-norm initial, final = 1.52001 1.56162e-10 Force max component initial, final = 1.42854 1.37132e-10 Final line search alpha, max atom move = 1 1.37132e-10 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0988 | 8.0988 | 8.0988 | 0.0 | 84.05 Neigh | 0.45535 | 0.45535 | 0.45535 | 0.0 | 4.73 Comm | 0.2508 | 0.2508 | 0.2508 | 0.0 | 2.60 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.00 Modify | 0.0022583 | 0.0022583 | 0.0022583 | 0.0 | 0.02 Other | | 0.8283 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 130 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466793 -326.6646 -326.6646 313.33426 -131.95041 -198.91894 1270.8721 -326.6646 0 1466800 -326.67235 -326.67235 -116.30905 -68.054683 -120.33097 -160.54149 -326.67235 0 1466900 -326.67444 -326.67444 5.416463 7.3652282 -3.0750237 11.959184 -326.67444 0 1467000 -326.67446 -326.67446 0.3745428 0.30657755 0.46356695 0.35348389 -326.67446 0 1467100 -326.67446 -326.67446 -0.021079226 1.5302702 -0.75253685 -0.84097099 -326.67446 0 1467200 -326.67446 -326.67446 0.17942312 -0.043317301 0.22902083 0.35256583 -326.67446 0 1467270 -326.67446 -326.67446 0.0065466953 0.010196401 -0.0011982845 0.010641969 -326.67446 0 Loop time of 4.69784 on 1 procs for 477 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 = -326.664601423 -326.674461762 -326.674461762 Force two-norm initial, final = 1.67554 1.99513e-05 Force max component initial, final = 1.58468 1.32672e-05 Final line search alpha, max atom move = 1 1.32672e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4563 | 3.4563 | 3.4563 | 0.0 | 73.57 Neigh | 0.52124 | 0.52124 | 0.52124 | 0.0 | 11.10 Comm | 0.17235 | 0.17235 | 0.17235 | 0.0 | 3.67 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.02 Other | | 0.5468 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467270 -326.48922 -326.48922 292.55132 -278.21758 -161.89545 1317.767 -326.48922 0 1467300 -326.49887 -326.49887 -3.0169087 11.057823 -2.8879112 -17.220638 -326.49887 0 1467400 -326.49946 -326.49946 4.2591681 5.6868202 -1.521389 8.6120733 -326.49946 0 1467500 -326.49947 -326.49947 -1.4001854 -1.4876094 -1.5291627 -1.1837842 -326.49947 0 1467600 -326.49947 -326.49947 0.25492496 0.62304532 0.72717621 -0.58544666 -326.49947 0 1467700 -326.49947 -326.49947 0.03896117 0.06033809 0.028925426 0.027619993 -326.49947 0 1467800 -326.49947 -326.49947 0.00020874065 0.00036790742 0.00044186114 -0.00018354662 -326.49947 0 1467849 -326.49947 -326.49947 -0.00010276849 -7.6407633e-05 -0.00011095077 -0.00012094705 -326.49947 0 Loop time of 5.41954 on 1 procs for 579 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.489217048 -326.4994744 -326.4994744 Force two-norm initial, final = 1.75502 2.8038e-07 Force max component initial, final = 1.64373 1.50833e-07 Final line search alpha, max atom move = 1 1.50833e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3196 | 4.3196 | 4.3196 | 0.0 | 79.70 Neigh | 0.4674 | 0.4674 | 0.4674 | 0.0 | 8.62 Comm | 0.21776 | 0.21776 | 0.21776 | 0.0 | 4.02 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0023289 | 0.0023289 | 0.0023289 | 0.0 | 0.04 Other | | 0.4122 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 79 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467849 -326.31964 -326.31964 252.90275 -357.8664 -140.49115 1257.0658 -326.31964 0 1467900 -326.32878 -326.32878 5.3215454 -13.04831 33.734294 -4.7213478 -326.32878 0 1468000 -326.32906 -326.32906 -6.959309 -5.8664184 -0.45254182 -14.558967 -326.32906 0 1468100 -326.32907 -326.32907 1.8549615 -0.24003468 3.1705779 2.6343413 -326.32907 0 1468200 -326.32907 -326.32907 0.2951491 0.089035638 0.080111903 0.71629975 -326.32907 0 1468300 -326.32907 -326.32907 -0.18022536 -0.40636933 0.21009958 -0.34440632 -326.32907 0 1468400 -326.32907 -326.32907 -0.26486744 0.63496315 -0.42755495 -1.0020105 -326.32907 0 1468500 -326.32907 -326.32907 0.33989254 0.49868579 0.29502138 0.22597046 -326.32907 0 1468600 -326.32907 -326.32907 0.0096362846 0.016215824 0.0072363991 0.005456631 -326.32907 0 1468700 -326.32907 -326.32907 -0.0001252329 0.0008555236 -0.0013108715 7.9649232e-05 -326.32907 0 1468800 -326.32907 -326.32907 1.0422321e-06 9.6795307e-06 7.7409924e-06 -1.4293827e-05 -326.32907 0 1468900 -326.32907 -326.32907 5.9420522e-07 4.6737341e-07 6.0047164e-07 7.1477061e-07 -326.32907 0 1469000 -326.32907 -326.32907 -8.5923252e-08 -2.9508771e-08 -1.7798542e-07 -5.0275562e-08 -326.32907 0 1469100 -326.32907 -326.32907 -1.5807365e-09 1.2243555e-08 -7.005117e-09 -9.9806475e-09 -326.32907 0 1469103 -326.32907 -326.32907 1.1511022e-10 -1.2725438e-09 2.6923863e-09 -1.0745118e-09 -326.32907 0 Loop time of 11.3348 on 1 procs for 1254 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 = -326.319639799 -326.329071368 -326.329071368 Force two-norm initial, final = 1.70144 5.21422e-12 Force max component initial, final = 1.56855 3.36043e-12 Final line search alpha, max atom move = 1 3.36043e-12 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4193 | 9.4193 | 9.4193 | 0.0 | 83.10 Neigh | 0.38308 | 0.38308 | 0.38308 | 0.0 | 3.38 Comm | 0.30347 | 0.30347 | 0.30347 | 0.0 | 2.68 Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.00 Modify | 0.0026255 | 0.0026255 | 0.0026255 | 0.0 | 0.02 Other | | 1.226 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469103 -326.16139 -326.16139 235.49606 -372.04547 -113.20316 1191.7368 -326.16139 0 1469200 -326.16971 -326.16971 0.86012542 -38.83818 23.441208 17.977348 -326.16971 0 1469300 -326.16976 -326.16976 0.20298346 0.2852075 0.060211279 0.2635316 -326.16976 0 1469400 -326.16976 -326.16976 0.32043142 2.1875871 -0.55133915 -0.67495369 -326.16976 0 1469500 -326.16976 -326.16976 0.013905747 0.024742369 0.020799015 -0.0038241434 -326.16976 0 1469600 -326.16976 -326.16976 0.0011880309 -0.00095101654 0.0026227495 0.0018923598 -326.16976 0 1469617 -326.16976 -326.16976 6.5002479e-05 0.00011489443 8.4402298e-05 -4.2892944e-06 -326.16976 0 Loop time of 4.886 on 1 procs for 514 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 = -326.161393379 -326.169759762 -326.169759762 Force two-norm initial, final = 1.62129 4.65488e-07 Force max component initial, final = 1.4875 1.43488e-07 Final line search alpha, max atom move = 1 1.43488e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8247 | 3.8247 | 3.8247 | 0.0 | 78.28 Neigh | 0.35814 | 0.35814 | 0.35814 | 0.0 | 7.33 Comm | 0.15344 | 0.15344 | 0.15344 | 0.0 | 3.14 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.02 Other | | 0.5485 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469617 -326.02051 -326.02051 206.47021 -367.86077 -91.325353 1078.5968 -326.02051 0 1469700 -326.02717 -326.02717 0.97198798 0.9158643 -1.4623873 3.462487 -326.02717 0 1469800 -326.02722 -326.02722 -0.81753661 -0.52983728 -0.87259469 -1.0501779 -326.02722 0 1469900 -326.02722 -326.02722 0.0068920285 -0.095184633 -0.026677506 0.14253822 -326.02722 0 1470000 -326.02722 -326.02722 0.073613358 0.10635512 0.017203899 0.097281055 -326.02722 0 1470100 -326.02722 -326.02722 0.00012200606 0.00015058292 4.3935091e-05 0.00017150016 -326.02722 0 1470200 -326.02722 -326.02722 4.9860636e-07 6.6196193e-07 5.3382449e-07 3.0003265e-07 -326.02722 0 1470267 -326.02722 -326.02722 -1.7161198e-08 -2.6670248e-08 -7.6169429e-09 -1.7196402e-08 -326.02722 0 Loop time of 5.87885 on 1 procs for 650 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 = -326.020509759 -326.027218332 -326.027218332 Force two-norm initial, final = 1.47762 4.2204e-11 Force max component initial, final = 1.34674 3.33167e-11 Final line search alpha, max atom move = 1 3.33167e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8741 | 4.8741 | 4.8741 | 0.0 | 82.91 Neigh | 0.21201 | 0.21201 | 0.21201 | 0.0 | 3.61 Comm | 0.23574 | 0.23574 | 0.23574 | 0.0 | 4.01 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.00 Modify | 0.021686 | 0.021686 | 0.021686 | 0.0 | 0.37 Other | | 0.5351 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 56 Dangerous builds = 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 : 1470267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470267 -325.89823 -325.89823 190.86977 -304.81742 -67.696123 945.12284 -325.89823 0 1470300 -325.90332 -325.90332 -24.162629 -25.038891 16.336739 -63.785735 -325.90332 0 1470400 -325.90359 -325.90359 -4.3754676 -18.849509 -0.36164585 6.0847519 -325.90359 0 1470500 -325.9036 -325.9036 -1.2752117 0.68450382 -2.3424529 -2.1676861 -325.9036 0 1470600 -325.9036 -325.9036 -0.12020704 -0.29718979 -0.133797 0.070365677 -325.9036 0 1470700 -325.9036 -325.9036 0.0001165228 0.0073823461 0.0046088878 -0.011641666 -325.9036 0 1470800 -325.9036 -325.9036 -0.00078969325 0.0042387651 -0.0037148864 -0.0028929584 -325.9036 0 1470803 -325.9036 -325.9036 -0.0027249849 -0.0024301834 -0.0024492897 -0.0032954816 -325.9036 0 Loop time of 5.15407 on 1 procs for 536 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 = -325.898226812 -325.903595908 -325.903595908 Force two-norm initial, final = 1.28709 6.33776e-06 Force max component initial, final = 1.18042 4.11557e-06 Final line search alpha, max atom move = 1 4.11557e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1379 | 4.1379 | 4.1379 | 0.0 | 80.28 Neigh | 0.34419 | 0.34419 | 0.34419 | 0.0 | 6.68 Comm | 0.27292 | 0.27292 | 0.27292 | 0.0 | 5.30 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.021548 | 0.021548 | 0.021548 | 0.0 | 0.42 Other | | 0.3773 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470803 -325.79781 -325.79781 152.08963 -266.05804 -54.551573 776.87851 -325.79781 0 1470900 -325.8013 -325.8013 -9.7651611 -8.0344436 -22.781221 1.5201814 -325.8013 0 1471000 -325.80131 -325.80131 -0.88444814 -0.82108433 -2.4338796 0.6016195 -325.80131 0 1471100 -325.80132 -325.80132 -0.18362745 0.87307306 -0.94739187 -0.47656353 -325.80132 0 1471200 -325.80132 -325.80132 0.044469 -0.038684734 0.24954647 -0.077454739 -325.80132 0 1471300 -325.80132 -325.80132 0.0013516268 0.0012958106 0.0020049044 0.00075416535 -325.80132 0 1471394 -325.80132 -325.80132 0.0011712309 0.0016024007 0.0014435275 0.00046776447 -325.80132 0 Loop time of 5.46243 on 1 procs for 591 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 = -325.797813722 -325.801315624 -325.801315624 Force two-norm initial, final = 1.06427 2.8438e-06 Force max component initial, final = 0.970576 2.00262e-06 Final line search alpha, max atom move = 1 2.00262e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5404 | 4.5404 | 4.5404 | 0.0 | 83.12 Neigh | 0.3607 | 0.3607 | 0.3607 | 0.0 | 6.60 Comm | 0.16398 | 0.16398 | 0.16398 | 0.0 | 3.00 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.00 Modify | 0.021674 | 0.021674 | 0.021674 | 0.0 | 0.40 Other | | 0.3755 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 69 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471394 -325.71976 -325.71976 110.44135 -218.78202 -44.950002 595.05607 -325.71976 0 1471400 -325.72121 -325.72121 11.883331 12.889107 16.031128 6.7297577 -325.72121 0 1471500 -325.72182 -325.72182 2.2817353 0.87844316 3.8237142 2.1430485 -325.72182 0 1471600 -325.72183 -325.72183 -2.2164766 -1.6385253 -2.3477583 -2.6631461 -325.72183 0 1471700 -325.72183 -325.72183 0.033677704 0.62521424 -1.187039 0.6628579 -325.72183 0 1471800 -325.72183 -325.72183 -0.0018409821 -0.0011664442 0.0024116809 -0.0067681829 -325.72183 0 1471900 -325.72183 -325.72183 -0.00035321863 -0.00027603654 -0.00047463494 -0.00030898443 -325.72183 0 1471949 -325.72183 -325.72183 7.8075029e-07 3.9116304e-06 -3.6577114e-06 2.0883319e-06 -325.72183 0 Loop time of 5.23693 on 1 procs for 555 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 = -325.719756534 -325.721829321 -325.721829321 Force two-norm initial, final = 0.822137 7.42794e-09 Force max component initial, final = 0.743582 4.88926e-09 Final line search alpha, max atom move = 1 4.88926e-09 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.315 | 4.315 | 4.315 | 0.0 | 82.39 Neigh | 0.31646 | 0.31646 | 0.31646 | 0.0 | 6.04 Comm | 0.20339 | 0.20339 | 0.20339 | 0.0 | 3.88 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 0.02 Other | | 0.4007 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 80 Dangerous builds = 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 : 1471949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471949 -325.6648 -325.6648 101.32819 -135.95284 -17.76028 457.69768 -325.6648 0 1472000 -325.66591 -325.66591 -3.2826196 -1.3269679 -3.4298231 -5.0910676 -325.66591 0 1472100 -325.66595 -325.66595 1.7185019 0.85061392 5.6103446 -1.3054527 -325.66595 0 1472200 -325.66595 -325.66595 0.045775808 0.024709376 -0.15383698 0.26645502 -325.66595 0 1472300 -325.66595 -325.66595 0.0041280691 -0.0063345061 0.011694141 0.007024572 -325.66595 0 1472400 -325.66595 -325.66595 -1.378038e-05 -2.0663152e-06 -2.1482598e-05 -1.7792228e-05 -325.66595 0 1472460 -325.66595 -325.66595 -2.9819909e-07 3.5378131e-06 -3.3679173e-06 -1.064493e-06 -325.66595 0 Loop time of 4.79088 on 1 procs for 511 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.664802754 -325.665949025 -325.665949025 Force two-norm initial, final = 0.616597 1.3536e-08 Force max component initial, final = 0.572034 4.42248e-09 Final line search alpha, max atom move = 1 4.42248e-09 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1379 | 4.1379 | 4.1379 | 0.0 | 86.37 Neigh | 0.22801 | 0.22801 | 0.22801 | 0.0 | 4.76 Comm | 0.15965 | 0.15965 | 0.15965 | 0.0 | 3.33 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.0022702 | 0.0022702 | 0.0022702 | 0.0 | 0.05 Other | | 0.2628 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 62 Dangerous builds = 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 : 1472460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472460 -325.63326 -325.63326 58.368559 -77.843209 -10.948611 263.8975 -325.63326 0 1472500 -325.63363 -325.63363 5.52678 16.205029 1.2252684 -0.84995686 -325.63363 0 1472600 -325.63365 -325.63365 0.16767835 -2.216953 0.8738821 1.846106 -325.63365 0 1472700 -325.63365 -325.63365 -0.84320571 -1.378025 -0.7802196 -0.37137249 -325.63365 0 1472800 -325.63365 -325.63365 0.068784134 0.19808372 -0.19403661 0.2023053 -325.63365 0 1472900 -325.63365 -325.63365 -0.00033857533 0.00036761573 0.00019168958 -0.0015750313 -325.63365 0 1473000 -325.63365 -325.63365 -7.7373963e-05 -7.2245149e-05 -5.5988054e-05 -0.00010388869 -325.63365 0 1473100 -325.63365 -325.63365 -1.3218886e-06 -1.4128394e-06 -1.2053279e-06 -1.3474985e-06 -325.63365 0 1473154 -325.63365 -325.63365 -7.0248243e-08 1.5962008e-07 -3.4666249e-07 -2.3702321e-08 -325.63365 0 Loop time of 6.29988 on 1 procs for 694 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 = -325.633260065 -325.633653301 -325.633653301 Force two-norm initial, final = 0.355642 4.81606e-10 Force max component initial, final = 0.329868 4.33352e-10 Final line search alpha, max atom move = 1 4.33352e-10 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2247 | 5.2247 | 5.2247 | 0.0 | 82.93 Neigh | 0.23692 | 0.23692 | 0.23692 | 0.0 | 3.76 Comm | 0.23519 | 0.23519 | 0.23519 | 0.0 | 3.73 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.0014672 | 0.0014672 | 0.0014672 | 0.0 | 0.02 Other | | 0.6013 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473154 -325.62511 -325.62511 15.304114 -18.25485 -5.054899 69.22209 -325.62511 0 1473200 -325.62515 -325.62515 0.8238646 0.45700548 4.1840132 -2.1694248 -325.62515 0 1473300 -325.62515 -325.62515 2.1111562 5.117975 3.055897 -1.8404033 -325.62515 0 1473400 -325.62515 -325.62515 0.61633182 0.59460928 0.57328081 0.68110538 -325.62515 0 1473500 -325.62515 -325.62515 0.15290261 0.080462641 0.041235575 0.33700961 -325.62515 0 1473600 -325.62515 -325.62515 0.0011396943 0.0025894213 -0.0013362483 0.0021659099 -325.62515 0 1473665 -325.62515 -325.62515 -0.00075053303 -0.0007892898 -0.00062368705 -0.00083862223 -325.62515 0 Loop time of 4.52518 on 1 procs for 511 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.625108489 -325.625150664 -325.625150664 Force two-norm initial, final = 0.0943563 1.77904e-06 Force max component initial, final = 0.0865339 1.04835e-06 Final line search alpha, max atom move = 1 1.04835e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8547 | 3.8547 | 3.8547 | 0.0 | 85.18 Neigh | 0.049368 | 0.049368 | 0.049368 | 0.0 | 1.09 Comm | 0.14032 | 0.14032 | 0.14032 | 0.0 | 3.10 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.0012898 | 0.0012898 | 0.0012898 | 0.0 | 0.03 Other | | 0.4793 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473665 -325.64038 -325.64038 -27.310167 41.003818 0.55017484 -123.48449 -325.64038 0 1473700 -325.64048 -325.64048 -2.2079052 1.0535748 -10.596756 2.9194654 -325.64048 0 1473800 -325.64048 -325.64048 -0.20721737 0.046498693 0.30862868 -0.97677948 -325.64048 0 1473900 -325.64048 -325.64048 0.028746035 0.012074995 1.5856538 -1.5114907 -325.64048 0 1474000 -325.64048 -325.64048 0.055995239 0.25942252 -0.019973467 -0.07146334 -325.64048 0 1474100 -325.64048 -325.64048 0.0029753789 -0.0040306295 0.00036862436 0.012588142 -325.64048 0 1474123 -325.64048 -325.64048 -0.005731946 -0.0067313366 -0.003153717 -0.0073107842 -325.64048 0 Loop time of 4.19556 on 1 procs for 458 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 = -325.640384616 -325.640484734 -325.640484734 Force two-norm initial, final = 0.168657 1.74124e-05 Force max component initial, final = 0.15437 9.13941e-06 Final line search alpha, max atom move = 1 9.13941e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4826 | 3.4826 | 3.4826 | 0.0 | 83.01 Neigh | 0.12199 | 0.12199 | 0.12199 | 0.0 | 2.91 Comm | 0.24794 | 0.24794 | 0.24794 | 0.0 | 5.91 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.0026805 | 0.0026805 | 0.0026805 | 0.0 | 0.06 Other | | 0.3401 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474123 -325.67899 -325.67899 -68.980026 98.26304 6.4651105 -311.66823 -325.67899 0 1474200 -325.67954 -325.67954 12.01737 8.5148675 20.010284 7.5269582 -325.67954 0 1474300 -325.67955 -325.67955 1.8836592 2.1397518 3.7618013 -0.25057559 -325.67955 0 1474400 -325.67955 -325.67955 0.83481867 1.3295336 1.6196216 -0.44469919 -325.67955 0 1474500 -325.67955 -325.67955 -0.092485793 -0.99233415 0.69245373 0.022423036 -325.67955 0 1474600 -325.67955 -325.67955 -0.00017712621 -0.0010796165 -0.005753991 0.0063022289 -325.67955 0 1474625 -325.67955 -325.67955 0.0042367469 0.021568153 0.0066531688 -0.015511081 -325.67955 0 Loop time of 4.99748 on 1 procs for 502 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 = -325.678994139 -325.679552384 -325.679552384 Force two-norm initial, final = 0.421807 3.44072e-05 Force max component initial, final = 0.389607 2.69577e-05 Final line search alpha, max atom move = 1 2.69577e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8006 | 3.8006 | 3.8006 | 0.0 | 76.05 Neigh | 0.60717 | 0.60717 | 0.60717 | 0.0 | 12.15 Comm | 0.18612 | 0.18612 | 0.18612 | 0.0 | 3.72 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.02 Other | | 0.4022 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 128 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474625 -325.74094 -325.74094 -75.969423 194.15436 18.666411 -440.72904 -325.74094 0 1474700 -325.74216 -325.74216 4.0515512 15.076707 -3.638115 0.71606163 -325.74216 0 1474800 -325.74218 -325.74218 -1.0489032 -3.6054395 -2.8882722 3.3470021 -325.74218 0 1474900 -325.74218 -325.74218 -0.4179106 -1.1242422 0.35373987 -0.48322949 -325.74218 0 1475000 -325.74218 -325.74218 0.37027664 0.14486784 0.66291791 0.30304416 -325.74218 0 1475069 -325.74218 -325.74218 -0.0016106144 -0.022017926 0.021068933 -0.0038828498 -325.74218 0 Loop time of 4.11651 on 1 procs for 444 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 = -325.740944577 -325.742178897 -325.742178897 Force two-norm initial, final = 0.623278 3.8691e-05 Force max component initial, final = 0.550886 2.75151e-05 Final line search alpha, max atom move = 1 2.75151e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2535 | 3.2535 | 3.2535 | 0.0 | 79.04 Neigh | 0.26052 | 0.26052 | 0.26052 | 0.0 | 6.33 Comm | 0.1637 | 0.1637 | 0.1637 | 0.0 | 3.98 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.00 Modify | 0.017271 | 0.017271 | 0.017271 | 0.0 | 0.42 Other | | 0.4213 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475069 -325.82605 -325.82605 -82.157539 284.96866 29.987197 -561.42848 -325.82605 0 1475100 -325.82824 -325.82824 -83.914223 -155.34994 -72.549567 -23.843159 -325.82824 0 1475200 -325.82849 -325.82849 0.24038227 -4.998989 -22.367804 28.087939 -325.82849 0 1475300 -325.82854 -325.82854 -0.80392448 2.9460295 -3.4585872 -1.8992157 -325.82854 0 1475400 -325.82854 -325.82854 -0.7688494 -0.65025985 0.74188949 -2.3981779 -325.82854 0 1475500 -325.82854 -325.82854 -0.088870558 -0.34205072 0.494628 -0.41918896 -325.82854 0 1475600 -325.82854 -325.82854 0.010302988 -0.12146407 0.073198951 0.079174082 -325.82854 0 1475700 -325.82854 -325.82854 0.006703934 -0.001786538 0.0014033384 0.020495002 -325.82854 0 1475800 -325.82854 -325.82854 0.010733842 -0.0079547172 0.0038284187 0.036327825 -325.82854 0 1475900 -325.82854 -325.82854 6.3540741e-07 -2.5685019e-06 5.2497795e-06 -7.7505535e-07 -325.82854 0 1476000 -325.82854 -325.82854 -1.253047e-08 -1.5882042e-08 -9.4476773e-09 -1.2261691e-08 -325.82854 0 1476066 -325.82854 -325.82854 -1.0162296e-08 -5.6871088e-09 -1.2575479e-08 -1.2224301e-08 -325.82854 0 Loop time of 9.74492 on 1 procs for 997 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.826051174 -325.828537909 -325.828537909 Force two-norm initial, final = 0.816072 2.35278e-11 Force max component initial, final = 0.701666 1.5714e-11 Final line search alpha, max atom move = 1 1.5714e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6973 | 7.6973 | 7.6973 | 0.0 | 78.99 Neigh | 0.93526 | 0.93526 | 0.93526 | 0.0 | 9.60 Comm | 0.48252 | 0.48252 | 0.48252 | 0.0 | 4.95 Output | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.01 Modify | 0.0024221 | 0.0024221 | 0.0024221 | 0.0 | 0.02 Other | | 0.6268 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 214 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476066 -325.93477 -325.93477 -121.65067 321.98141 40.033628 -726.96705 -325.93477 0 1476100 -325.93804 -325.93804 -27.097078 -45.724952 8.1095504 -43.675834 -325.93804 0 1476200 -325.93829 -325.93829 4.5856909 5.7974118 17.773912 -9.8142507 -325.93829 0 1476300 -325.93829 -325.93829 0.59819489 0.91933205 1.2261865 -0.35093389 -325.93829 0 1476400 -325.93829 -325.93829 -5.4381791e-05 0.063256592 0.12386072 -0.18728046 -325.93829 0 1476500 -325.93829 -325.93829 -0.00046006604 -0.0028894927 -0.0017905129 0.0032998074 -325.93829 0 1476600 -325.93829 -325.93829 -3.2958653e-05 -0.00027627275 -1.0111018e-05 0.00018750781 -325.93829 0 1476700 -325.93829 -325.93829 -2.8291282e-06 -2.5006331e-06 -3.6493883e-06 -2.337363e-06 -325.93829 0 1476800 -325.93829 -325.93829 1.2122475e-07 1.9119724e-07 5.324499e-09 1.6715252e-07 -325.93829 0 1476894 -325.93829 -325.93829 8.0705353e-09 -9.7870233e-09 2.3999076e-08 9.999553e-09 -325.93829 0 Loop time of 7.58558 on 1 procs for 828 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 = -325.934769017 -325.938294275 -325.938294275 Force two-norm initial, final = 1.03009 3.54456e-11 Force max component initial, final = 0.908356 2.99834e-11 Final line search alpha, max atom move = 1 2.99834e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0759 | 6.0759 | 6.0759 | 0.0 | 80.10 Neigh | 0.41021 | 0.41021 | 0.41021 | 0.0 | 5.41 Comm | 0.33182 | 0.33182 | 0.33182 | 0.0 | 4.37 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.0017264 | 0.0017264 | 0.0017264 | 0.0 | 0.02 Other | | 0.7656 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476894 -326.06357 -326.06357 -187.96745 305.73861 48.077151 -917.71813 -326.06357 0 1476900 -326.0672 -326.0672 -78.682373 -44.957386 -223.24194 32.152205 -326.0672 0 1477000 -326.06882 -326.06882 14.659872 -18.738039 41.671385 21.046271 -326.06882 0 1477100 -326.06889 -326.06889 -3.0541335 -2.3595043 -3.8685444 -2.9343519 -326.06889 0 1477200 -326.0689 -326.0689 -1.3386258 -0.092036447 -3.1743902 -0.74945085 -326.0689 0 1477300 -326.0689 -326.0689 0.14772419 -0.17099875 0.27426137 0.33990996 -326.0689 0 1477400 -326.0689 -326.0689 0.010003282 -0.057928259 0.054812565 0.033125539 -326.0689 0 1477500 -326.0689 -326.0689 7.6979044e-05 0.00011358966 -9.9063705e-05 0.00021641118 -326.0689 0 1477600 -326.0689 -326.0689 2.4205329e-05 2.6319405e-05 2.2945262e-05 2.3351322e-05 -326.0689 0 1477700 -326.0689 -326.0689 -5.1088452e-09 -2.4327455e-08 3.0925439e-09 5.9083755e-09 -326.0689 0 1477748 -326.0689 -326.0689 3.2856424e-09 7.8854724e-09 5.7375811e-09 -3.7661262e-09 -326.0689 0 Loop time of 7.99231 on 1 procs for 854 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 = -326.063573224 -326.06889726 -326.06889726 Force two-norm initial, final = 1.25153 1.72163e-11 Force max component initial, final = 1.14647 9.84657e-12 Final line search alpha, max atom move = 1 9.84657e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2698 | 6.2698 | 6.2698 | 0.0 | 78.45 Neigh | 0.59678 | 0.59678 | 0.59678 | 0.0 | 7.47 Comm | 0.21134 | 0.21134 | 0.21134 | 0.0 | 2.64 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.00 Modify | 0.022239 | 0.022239 | 0.022239 | 0.0 | 0.28 Other | | 0.8918 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 112 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477748 -326.21086 -326.21086 -215.34896 341.02327 81.252688 -1068.3228 -326.21086 0 1477800 -326.21751 -326.21751 13.284468 -18.610491 53.570177 4.8937177 -326.21751 0 1477900 -326.21785 -326.21785 -7.5605534 -5.0079262 -7.1211858 -10.552548 -326.21785 0 1478000 -326.21788 -326.21788 1.0038296 0.3302606 1.8522687 0.82895968 -326.21788 0 1478100 -326.21788 -326.21788 0.19117966 -0.090557375 -0.050395042 0.7144914 -326.21788 0 1478200 -326.21788 -326.21788 0.26934427 0.65728488 0.077399099 0.07334884 -326.21788 0 1478300 -326.21788 -326.21788 0.029823685 0.039499085 0.03772209 0.012249881 -326.21788 0 1478400 -326.21788 -326.21788 3.4769788e-05 -3.0274391e-05 0.00015665265 -2.2068892e-05 -326.21788 0 1478427 -326.21788 -326.21788 -0.00077643783 -0.0005923076 -0.00071234551 -0.0010246604 -326.21788 0 Loop time of 6.49627 on 1 procs for 679 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 = -326.21085977 -326.217880645 -326.217880645 Force two-norm initial, final = 1.44987 1.75711e-06 Force max component initial, final = 1.33425 1.27991e-06 Final line search alpha, max atom move = 1 1.27991e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2434 | 5.2434 | 5.2434 | 0.0 | 80.71 Neigh | 0.62115 | 0.62115 | 0.62115 | 0.0 | 9.56 Comm | 0.28444 | 0.28444 | 0.28444 | 0.0 | 4.38 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0014374 | 0.0014374 | 0.0014374 | 0.0 | 0.02 Other | | 0.3456 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 133 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478427 -326.37279 -326.37279 -269.0391 270.92059 83.764783 -1161.8027 -326.37279 0 1478500 -326.38115 -326.38115 -13.933441 -15.892224 -8.6346093 -17.27349 -326.38115 0 1478600 -326.38132 -326.38132 -3.7051417 -2.4850337 1.876903 -10.507295 -326.38132 0 1478700 -326.38133 -326.38133 1.2599057 0.93696132 0.74943545 2.0933204 -326.38133 0 1478800 -326.38133 -326.38133 -1.7565762 -2.7024804 -1.0877749 -1.4794731 -326.38133 0 1478900 -326.38133 -326.38133 0.00047041055 -5.7814188e-05 0.0054855043 -0.0040164585 -326.38133 0 1478946 -326.38133 -326.38133 0.00061649198 -0.0032998459 0.0033720777 0.0017772441 -326.38133 0 Loop time of 5.12033 on 1 procs for 519 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 = -326.3727925 -326.381328347 -326.381328347 Force two-norm initial, final = 1.5451 6.7141e-06 Force max component initial, final = 1.45055 4.20886e-06 Final line search alpha, max atom move = 1 4.20886e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9992 | 3.9992 | 3.9992 | 0.0 | 78.11 Neigh | 0.46625 | 0.46625 | 0.46625 | 0.0 | 9.11 Comm | 0.19452 | 0.19452 | 0.19452 | 0.0 | 3.80 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0019908 | 0.0019908 | 0.0019908 | 0.0 | 0.04 Other | | 0.4582 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 126 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478946 -326.54428 -326.54428 -245.75182 322.27013 128.22322 -1187.7488 -326.54428 0 1479000 -326.5531 -326.5531 -3.4463652 -30.323296 15.895381 4.0888195 -326.5531 0 1479100 -326.55349 -326.55349 2.0767562 1.569345 0.82935013 3.8315733 -326.55349 0 1479200 -326.5535 -326.5535 -1.6322456 1.2523845 -3.5357914 -2.6133297 -326.5535 0 1479300 -326.5535 -326.5535 -0.53708656 -0.41424854 -0.47834845 -0.71866269 -326.5535 0 1479400 -326.5535 -326.5535 0.083223116 -0.25161733 0.26634883 0.23493785 -326.5535 0 1479500 -326.5535 -326.5535 0.059339805 -0.01983589 -0.093604729 0.29146003 -326.5535 0 1479600 -326.5535 -326.5535 0.016185478 -0.023860469 0.010469309 0.061947594 -326.5535 0 1479611 -326.5535 -326.5535 -0.02078826 -0.0133214 -0.03130789 -0.017735491 -326.5535 0 Loop time of 6.38596 on 1 procs for 665 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 = -326.544276845 -326.553499482 -326.553499482 Force two-norm initial, final = 1.59827 6.14896e-05 Force max component initial, final = 1.4824 3.90634e-05 Final line search alpha, max atom move = 1 3.90634e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8796 | 4.8796 | 4.8796 | 0.0 | 76.41 Neigh | 0.59589 | 0.59589 | 0.59589 | 0.0 | 9.33 Comm | 0.2377 | 0.2377 | 0.2377 | 0.0 | 3.72 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.00 Modify | 0.00142 | 0.00142 | 0.00142 | 0.0 | 0.02 Other | | 0.6711 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 131 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479611 -326.71849 -326.71849 -313.93254 155.29427 145.3899 -1242.4818 -326.71849 0 1479700 -326.72833 -326.72833 -5.5762034 -2.3568297 -2.9994904 -11.37229 -326.72833 0 1479800 -326.72847 -326.72847 -0.047834758 0.13967646 -0.20769781 -0.075482928 -326.72847 0 1479900 -326.72848 -326.72848 -0.24423853 0.74465726 -0.69069168 -0.78668116 -326.72848 0 1480000 -326.72848 -326.72848 0.093446026 0.22139138 0.59594799 -0.53700128 -326.72848 0 1480100 -326.72848 -326.72848 -0.055683213 -0.053492455 -0.066145594 -0.04741159 -326.72848 0 1480200 -326.72848 -326.72848 0.020657944 -0.045868273 0.045664725 0.06217738 -326.72848 0 1480300 -326.72848 -326.72848 0.0034905093 0.0041847299 0.0072045467 -0.00091774889 -326.72848 0 1480307 -326.72848 -326.72848 0.0012042671 0.0013399587 -0.0044886174 0.00676146 -326.72848 0 Loop time of 6.65674 on 1 procs for 696 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 = -326.718493202 -326.728476569 -326.728476569 Force two-norm initial, final = 1.62868 1.37385e-05 Force max component initial, final = 1.5502 8.43751e-06 Final line search alpha, max atom move = 1 8.43751e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3594 | 5.3594 | 5.3594 | 0.0 | 80.51 Neigh | 0.48651 | 0.48651 | 0.48651 | 0.0 | 7.31 Comm | 0.20471 | 0.20471 | 0.20471 | 0.0 | 3.08 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0014622 | 0.0014622 | 0.0014622 | 0.0 | 0.02 Other | | 0.6045 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 129 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480307 -326.88928 -326.88928 -355.31431 -6.8296455 182.37795 -1241.4912 -326.88928 0 1480400 -326.89896 -326.89896 12.308568 7.6404959 22.75048 6.5347286 -326.89896 0 1480500 -326.89907 -326.89907 1.8329023 0.71741301 1.1865036 3.5947903 -326.89907 0 1480600 -326.89907 -326.89907 -0.71974747 -0.0042676948 -2.434868 0.27989329 -326.89907 0 1480700 -326.89907 -326.89907 -0.14202782 0.014639233 -0.19090194 -0.24982075 -326.89907 0 1480800 -326.89907 -326.89907 -0.020844875 0.15144134 -0.049610467 -0.1643655 -326.89907 0 1480900 -326.89907 -326.89907 -0.0033609301 0.003503477 -0.0088815869 -0.0047046806 -326.89907 0 1481000 -326.89907 -326.89907 -0.0047754744 0.0041957539 0.0022248247 -0.020747002 -326.89907 0 1481100 -326.89907 -326.89907 -1.0306831e-06 3.2239046e-05 3.6436261e-05 -7.1767356e-05 -326.89907 0 1481194 -326.89907 -326.89907 8.225488e-09 -6.8790047e-09 -6.1012679e-09 3.7656737e-08 -326.89907 0 Loop time of 8.24461 on 1 procs for 887 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 = -326.889283002 -326.899071167 -326.899071167 Force two-norm initial, final = 1.6187 9.47927e-11 Force max component initial, final = 1.54836 4.6972e-11 Final line search alpha, max atom move = 1 4.6972e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7237 | 6.7237 | 6.7237 | 0.0 | 81.55 Neigh | 0.58169 | 0.58169 | 0.58169 | 0.0 | 7.06 Comm | 0.25623 | 0.25623 | 0.25623 | 0.0 | 3.11 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.022274 | 0.022274 | 0.022274 | 0.0 | 0.27 Other | | 0.6604 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 129 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481194 -327.04792 -327.04792 -334.00713 -145.36728 231.10811 -1087.7622 -327.04792 0 1481200 -327.05308 -327.05308 -32.678681 -55.988555 -134.18299 92.135506 -327.05308 0 1481300 -327.05571 -327.05571 -9.5675896 -35.625383 8.0081175 -1.0855029 -327.05571 0 1481400 -327.05585 -327.05585 -0.63843131 -3.4234326 1.3616987 0.14643997 -327.05585 0 1481500 -327.05585 -327.05585 0.9919711 1.1178114 -0.89388867 2.7519905 -327.05585 0 1481600 -327.05585 -327.05585 -0.49911315 -0.76028984 -0.52907732 -0.20797229 -327.05585 0 1481700 -327.05585 -327.05585 0.043800795 0.11065126 0.015161729 0.0055894012 -327.05585 0 1481800 -327.05585 -327.05585 0.053909891 0.048452394 -0.0055965023 0.11887378 -327.05585 0 1481900 -327.05585 -327.05585 0.02621289 0.027432205 0.025951053 0.025255411 -327.05585 0 1482000 -327.05585 -327.05585 2.7975177e-05 4.3781085e-05 1.2511058e-05 2.7633387e-05 -327.05585 0 1482056 -327.05585 -327.05585 -1.8662259e-09 1.7101845e-09 -6.7286529e-09 -5.8020931e-10 -327.05585 0 Loop time of 8.12955 on 1 procs for 862 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 = -327.047921488 -327.055852176 -327.055852176 Force two-norm initial, final = 1.4478 6.75758e-11 Force max component initial, final = 1.35607 1.70471e-11 Final line search alpha, max atom move = 1 1.70471e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6204 | 6.6204 | 6.6204 | 0.0 | 81.44 Neigh | 0.51609 | 0.51609 | 0.51609 | 0.0 | 6.35 Comm | 0.29333 | 0.29333 | 0.29333 | 0.0 | 3.61 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.0018358 | 0.0018358 | 0.0018358 | 0.0 | 0.02 Other | | 0.6976 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482056 -327.18034 -327.18034 -206.86869 -85.252481 299.02077 -834.37436 -327.18034 0 1482100 -327.18511 -327.18511 80.483916 93.725764 82.702227 65.023757 -327.18511 0 1482200 -327.18531 -327.18531 2.2689807 4.5760438 3.0065584 -0.77566008 -327.18531 0 1482300 -327.18532 -327.18532 0.74827857 -0.71275128 1.065788 1.891799 -327.18532 0 1482400 -327.18532 -327.18532 -0.082490099 -1.3552082 1.2360598 -0.12832187 -327.18532 0 1482500 -327.18532 -327.18532 0.055433278 0.07264853 -0.013522192 0.1071735 -327.18532 0 1482600 -327.18532 -327.18532 0.12393669 0.12824646 0.1136472 0.12991639 -327.18532 0 1482693 -327.18532 -327.18532 -0.019564381 -0.042485322 0.030725279 -0.046933101 -327.18532 0 Loop time of 5.93409 on 1 procs for 637 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 = -327.180343733 -327.185316404 -327.185316404 Force two-norm initial, final = 1.15001 0.000105585 Force max component initial, final = 1.03979 5.84984e-05 Final line search alpha, max atom move = 1 5.84984e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.799 | 4.799 | 4.799 | 0.0 | 80.87 Neigh | 0.41905 | 0.41905 | 0.41905 | 0.0 | 7.06 Comm | 0.21245 | 0.21245 | 0.21245 | 0.0 | 3.58 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.00 Modify | 0.0013373 | 0.0013373 | 0.0013373 | 0.0 | 0.02 Other | | 0.502 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482693 -327.27541 -327.27541 -148.59874 -201.60729 352.16312 -596.35205 -327.27541 0 1482700 -327.27716 -327.27716 27.056729 75.629877 -44.310109 49.850419 -327.27716 0 1482800 -327.27802 -327.27802 0.32847762 -2.574017 28.44131 -24.88186 -327.27802 0 1482900 -327.27805 -327.27805 -2.1536389 -0.77118079 -4.5600982 -1.1296378 -327.27805 0 1483000 -327.27805 -327.27805 0.20133277 0.13946966 0.47190751 -0.0073788587 -327.27805 0 1483100 -327.27805 -327.27805 -0.11039314 -0.45669408 -0.010423509 0.13593816 -327.27805 0 1483200 -327.27805 -327.27805 0.0012061825 0.0084836149 0.002301182 -0.0071662493 -327.27805 0 1483253 -327.27805 -327.27805 -0.007852586 -0.018996401 0.025487861 -0.030049218 -327.27805 0 Loop time of 5.32262 on 1 procs for 560 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 = -327.2754105 -327.278049591 -327.278049591 Force two-norm initial, final = 0.924956 5.47591e-05 Force max component initial, final = 0.743002 3.74439e-05 Final line search alpha, max atom move = 1 3.74439e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2401 | 4.2401 | 4.2401 | 0.0 | 79.66 Neigh | 0.4091 | 0.4091 | 0.4091 | 0.0 | 7.69 Comm | 0.16346 | 0.16346 | 0.16346 | 0.0 | 3.07 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.0014083 | 0.0014083 | 0.0014083 | 0.0 | 0.03 Other | | 0.5083 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483253 -327.3292 -327.3292 -67.136129 -268.75639 396.66264 -329.31464 -327.3292 0 1483300 -327.33009 -327.33009 -6.9517987 -6.3984746 -3.2339166 -11.223005 -327.33009 0 1483400 -327.33012 -327.33012 -2.2249427 -5.2494589 1.0538662 -2.4792354 -327.33012 0 1483500 -327.33013 -327.33013 -1.2511415 -1.2946925 -0.2848578 -2.1738743 -327.33013 0 1483600 -327.33013 -327.33013 -0.39285126 -0.50312283 -0.62699856 -0.048432392 -327.33013 0 1483700 -327.33013 -327.33013 -0.018937972 -0.076636033 -0.25014701 0.26996913 -327.33013 0 1483800 -327.33013 -327.33013 -0.0033315725 0.0041093675 0.010947854 -0.025051939 -327.33013 0 1483900 -327.33013 -327.33013 -0.0061408967 -0.0061927003 -0.0028646744 -0.0093653155 -327.33013 0 1484000 -327.33013 -327.33013 -5.2766418e-06 -6.3890393e-05 5.6884156e-05 -8.8236883e-06 -327.33013 0 1484100 -327.33013 -327.33013 1.7182667e-08 -6.3138754e-07 3.966437e-07 2.8629185e-07 -327.33013 0 1484200 -327.33013 -327.33013 -1.3699221e-08 -9.2370375e-09 -1.6309174e-08 -1.5551452e-08 -327.33013 0 1484300 -327.33013 -327.33013 6.1897811e-09 -1.1061729e-09 -9.1591524e-10 2.0591431e-08 -327.33013 0 1484319 -327.33013 -327.33013 -2.5477005e-09 -5.6128414e-09 -4.7891638e-09 2.7589036e-09 -327.33013 0 Loop time of 9.5945 on 1 procs for 1066 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 = -327.329202526 -327.330125965 -327.330125965 Force two-norm initial, final = 0.734826 1.13948e-11 Force max component initial, final = 0.49413 6.99286e-12 Final line search alpha, max atom move = 1 6.99286e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0622 | 8.0622 | 8.0622 | 0.0 | 84.03 Neigh | 0.2639 | 0.2639 | 0.2639 | 0.0 | 2.75 Comm | 0.42508 | 0.42508 | 0.42508 | 0.0 | 4.43 Output | 0.020878 | 0.020878 | 0.020878 | 0.0 | 0.22 Modify | 0.023843 | 0.023843 | 0.023843 | 0.0 | 0.25 Other | | 0.7986 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 60 Dangerous builds = 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 : 1484319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484319 -327.34353 -327.34353 -39.778778 -388.91513 357.88236 -88.303562 -327.34353 0 1484400 -327.34374 -327.34374 0.64517762 1.6184986 -0.10118907 0.41822336 -327.34374 0 1484500 -327.34375 -327.34375 -0.22127236 -0.14674456 -0.49961607 -0.017456428 -327.34375 0 1484600 -327.34375 -327.34375 -0.12171348 0.023391405 -0.26864013 -0.11989172 -327.34375 0 1484700 -327.34375 -327.34375 -0.00039192683 0.018499417 -0.01792452 -0.0017506775 -327.34375 0 1484800 -327.34375 -327.34375 8.0192501e-06 -9.3285752e-06 8.2408994e-06 2.5145426e-05 -327.34375 0 1484900 -327.34375 -327.34375 1.9479761e-07 8.2889939e-07 3.0137773e-07 -5.458843e-07 -327.34375 0 1484935 -327.34375 -327.34375 -6.9046101e-08 -1.1728731e-07 -1.7399933e-08 -7.245106e-08 -327.34375 0 Loop time of 5.4799 on 1 procs for 616 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 = -327.343533791 -327.343746764 -327.343746764 Force two-norm initial, final = 0.668646 1.74893e-10 Force max component initial, final = 0.484445 1.46132e-10 Final line search alpha, max atom move = 1 1.46132e-10 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.676 | 4.676 | 4.676 | 0.0 | 85.33 Neigh | 0.23305 | 0.23305 | 0.23305 | 0.0 | 4.25 Comm | 0.13127 | 0.13127 | 0.13127 | 0.0 | 2.40 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0012932 | 0.0012932 | 0.0012932 | 0.0 | 0.02 Other | | 0.4381 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 26 Dangerous builds = 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 : 1484935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484935 -327.32374 -327.32374 31.932752 -468.13264 429.43464 134.49625 -327.32374 0 1485000 -327.32407 -327.32407 1.1994198 1.4613237 3.0456527 -0.908717 -327.32407 0 1485100 -327.32407 -327.32407 0.90748799 0.5202878 2.4366706 -0.23449445 -327.32407 0 1485200 -327.32407 -327.32407 0.61559952 0.11416687 1.7208664 0.011765256 -327.32407 0 1485300 -327.32407 -327.32407 0.47556553 0.99297572 -0.98020513 1.413926 -327.32407 0 1485400 -327.32407 -327.32407 0.027958407 -0.098930899 0.10104397 0.081762146 -327.32407 0 1485500 -327.32407 -327.32407 0.0078678173 0.0070884745 0.011425006 0.0050899719 -327.32407 0 1485521 -327.32407 -327.32407 -0.002153039 0.0043102545 -0.011429643 0.0006602711 -327.32407 0 Loop time of 5.19491 on 1 procs for 586 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 = -327.323738701 -327.324074043 -327.324074043 Force two-norm initial, final = 0.810592 1.57783e-05 Force max component initial, final = 0.583098 1.42325e-05 Final line search alpha, max atom move = 1 1.42325e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3387 | 4.3387 | 4.3387 | 0.0 | 83.52 Neigh | 0.11508 | 0.11508 | 0.11508 | 0.0 | 2.22 Comm | 0.22557 | 0.22557 | 0.22557 | 0.0 | 4.34 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.02 Other | | 0.5141 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 24 Dangerous builds = 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 : 1485521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485521 -327.35529 -327.35529 -50.934233 0.45076839 51.350808 -204.60427 -327.35529 0 1485600 -327.35559 -327.35559 13.92257 12.826311 5.4454474 23.495951 -327.35559 0 1485700 -327.35559 -327.35559 0.064740583 0.078164475 0.52114501 -0.40508774 -327.35559 0 1485800 -327.35559 -327.35559 0.28355083 0.22807246 0.27170555 0.35087448 -327.35559 0 1485900 -327.35559 -327.35559 -0.0065271907 0.057313488 -0.039257229 -0.037637831 -327.35559 0 1486000 -327.35559 -327.35559 -0.0089650009 0.011582904 -0.021356495 -0.017121412 -327.35559 0 1486100 -327.35559 -327.35559 -0.007572965 -0.015034371 -0.0053093379 -0.0023751864 -327.35559 0 1486200 -327.35559 -327.35559 -0.00017850714 -1.0282792e-05 -0.00015041162 -0.00037482701 -327.35559 0 1486300 -327.35559 -327.35559 2.1110791e-09 2.0547784e-09 7.3564506e-09 -3.0779917e-09 -327.35559 0 1486391 -327.35559 -327.35559 7.6758538e-10 8.4587256e-10 -3.3525693e-09 4.8094528e-09 -327.35559 0 Loop time of 7.78881 on 1 procs for 870 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 = -327.355290384 -327.35559405 -327.35559405 Force two-norm initial, final = 0.273379 1.06739e-11 Force max component initial, final = 0.254859 5.99107e-12 Final line search alpha, max atom move = 1 5.99107e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5088 | 6.5088 | 6.5088 | 0.0 | 83.57 Neigh | 0.25113 | 0.25113 | 0.25113 | 0.0 | 3.22 Comm | 0.29797 | 0.29797 | 0.29797 | 0.0 | 3.83 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0017862 | 0.0017862 | 0.0017862 | 0.0 | 0.02 Other | | 0.7288 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486391 -327.31525 -327.31525 66.375792 -495.88387 434.93381 260.07744 -327.31525 0 1486400 -327.31578 -327.31578 -48.168586 -94.484378 69.754757 -119.77614 -327.31578 0 1486500 -327.31591 -327.31591 -3.2550954 -3.0145984 0.95474576 -7.7054335 -327.31591 0 1486600 -327.31592 -327.31592 -1.2852817 -1.4458549 -0.95466166 -1.4553285 -327.31592 0 1486700 -327.31592 -327.31592 -0.45081919 -0.62387985 -0.88498025 0.15640253 -327.31592 0 1486800 -327.31592 -327.31592 0.030018898 -0.14388212 0.15208261 0.081856207 -327.31592 0 1486900 -327.31592 -327.31592 0.016011135 0.035163982 0.020316845 -0.0074474214 -327.31592 0 1487000 -327.31592 -327.31592 0.00080131729 -0.005095148 0.0086717756 -0.0011726757 -327.31592 0 1487100 -327.31592 -327.31592 6.2093609e-05 0.001841914 -0.0016392329 -1.640026e-05 -327.31592 0 1487177 -327.31592 -327.31592 -4.3981094e-08 -2.3596741e-07 1.469519e-07 -4.2927772e-08 -327.31592 0 Loop time of 7.34003 on 1 procs for 786 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.315247076 -327.315921672 -327.315921672 Force two-norm initial, final = 0.888425 3.77876e-10 Force max component initial, final = 0.617652 2.94039e-10 Final line search alpha, max atom move = 1 2.94039e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7358 | 5.7358 | 5.7358 | 0.0 | 78.14 Neigh | 0.61937 | 0.61937 | 0.61937 | 0.0 | 8.44 Comm | 0.20386 | 0.20386 | 0.20386 | 0.0 | 2.78 Output | 0.037298 | 0.037298 | 0.037298 | 0.0 | 0.51 Modify | 0.043302 | 0.043302 | 0.043302 | 0.0 | 0.59 Other | | 0.7005 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487177 -327.25948 -327.25948 93.958767 -481.36143 402.47239 360.76534 -327.25948 0 1487200 -327.26045 -327.26045 0.062624091 15.140191 8.8132994 -23.765618 -327.26045 0 1487300 -327.26054 -327.26054 -0.98499149 -0.38415325 -1.0558076 -1.5150136 -327.26054 0 1487400 -327.26054 -327.26054 0.019197771 0.15632217 -0.14694997 0.048221121 -327.26054 0 1487500 -327.26054 -327.26054 0.0098573597 0.022981179 0.004994628 0.0015962724 -327.26054 0 1487600 -327.26054 -327.26054 0.0011362482 0.00052507271 0.0018790636 0.0010046083 -327.26054 0 1487678 -327.26054 -327.26054 3.4661802e-05 3.8084732e-05 3.3721309e-05 3.2179366e-05 -327.26054 0 Loop time of 4.59789 on 1 procs for 501 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 = -327.259480343 -327.260538302 -327.260538302 Force two-norm initial, final = 0.911252 1.05304e-07 Force max component initial, final = 0.599602 4.74607e-08 Final line search alpha, max atom move = 1 4.74607e-08 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8427 | 3.8427 | 3.8427 | 0.0 | 83.58 Neigh | 0.18684 | 0.18684 | 0.18684 | 0.0 | 4.06 Comm | 0.18717 | 0.18717 | 0.18717 | 0.0 | 4.07 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.00 Modify | 0.021486 | 0.021486 | 0.021486 | 0.0 | 0.47 Other | | 0.3595 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 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 : 1487678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487678 -327.19802 -327.19802 105.30797 -435.77027 353.95109 397.74309 -327.19802 0 1487700 -327.1991 -327.1991 4.9015016 -7.174897 18.37593 3.5034721 -327.1991 0 1487800 -327.19921 -327.19921 -3.340169 -7.4838635 -1.8568281 -0.67981553 -327.19921 0 1487900 -327.19921 -327.19921 0.21516607 0.452799 0.090900847 0.10179835 -327.19921 0 1488000 -327.19921 -327.19921 0.010830415 0.0083042742 0.008085269 0.016101702 -327.19921 0 1488041 -327.19921 -327.19921 0.00053308648 0.0021201599 0.0023579476 -0.0028788481 -327.19921 0 Loop time of 3.4481 on 1 procs for 363 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 = -327.198021707 -327.199210031 -327.199210031 Force two-norm initial, final = 0.869293 5.41388e-06 Force max component initial, final = 0.542863 3.58605e-06 Final line search alpha, max atom move = 1 3.58605e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7868 | 2.7868 | 2.7868 | 0.0 | 80.82 Neigh | 0.19996 | 0.19996 | 0.19996 | 0.0 | 5.80 Comm | 0.18885 | 0.18885 | 0.18885 | 0.0 | 5.48 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.02 Other | | 0.2715 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 52 Dangerous builds = 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 : 1488041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488041 -327.13919 -327.13919 85.513699 -374.4139 257.35991 373.59509 -327.13919 0 1488100 -327.14017 -327.14017 11.317565 -5.0121732 16.141815 22.823053 -327.14017 0 1488200 -327.1402 -327.1402 1.1834703 1.4774369 0.82036743 1.2526066 -327.1402 0 1488300 -327.1402 -327.1402 -0.4757697 -0.50383649 -0.80103601 -0.1224366 -327.1402 0 1488400 -327.1402 -327.1402 0.031198031 0.11394342 0.036776037 -0.057125363 -327.1402 0 1488500 -327.1402 -327.1402 -0.12351517 -0.15359297 -0.14588939 -0.071063146 -327.1402 0 1488600 -327.1402 -327.1402 -0.0011947171 -0.0019224648 -0.0037000122 0.0020383258 -327.1402 0 1488700 -327.1402 -327.1402 -1.3384439e-05 -0.00027611611 -1.9104788e-05 0.00025506758 -327.1402 0 1488716 -327.1402 -327.1402 -0.0003462531 -2.0468958e-05 -0.00023092959 -0.00078736075 -327.1402 0 Loop time of 6.22394 on 1 procs for 675 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.139187979 -327.140197268 -327.140197268 Force two-norm initial, final = 0.745225 1.07204e-06 Force max component initial, final = 0.466477 9.80891e-07 Final line search alpha, max atom move = 1 9.80891e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0792 | 5.0792 | 5.0792 | 0.0 | 81.61 Neigh | 0.25694 | 0.25694 | 0.25694 | 0.0 | 4.13 Comm | 0.30978 | 0.30978 | 0.30978 | 0.0 | 4.98 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0014324 | 0.0014324 | 0.0014324 | 0.0 | 0.02 Other | | 0.5764 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488716 -327.08972 -327.08972 70.437783 -271.83132 171.28748 311.85719 -327.08972 0 1488800 -327.09038 -327.09038 9.1575944 14.355479 5.1663428 7.9509609 -327.09038 0 1488900 -327.09039 -327.09039 0.81636078 1.0700189 0.02908449 1.349979 -327.09039 0 1488983 -327.09039 -327.09039 -0.025603247 -0.022074253 -0.027674557 -0.02706093 -327.09039 0 Loop time of 2.58814 on 1 procs for 267 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 = -327.089718591 -327.090390869 -327.090390869 Force two-norm initial, final = 0.568984 0.000106147 Force max component initial, final = 0.388579 3.44823e-05 Final line search alpha, max atom move = 1 3.44823e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0477 | 2.0477 | 2.0477 | 0.0 | 79.12 Neigh | 0.20781 | 0.20781 | 0.20781 | 0.0 | 8.03 Comm | 0.11442 | 0.11442 | 0.11442 | 0.0 | 4.42 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.02 Other | | 0.2176 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 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 : 1488983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488983 -327.05453 -327.05453 113.9854 -124.91764 187.81336 279.06047 -327.05453 0 1489000 -327.05489 -327.05489 -12.21497 -22.573319 -7.6750949 -6.3964958 -327.05489 0 1489100 -327.05497 -327.05497 -0.36741872 -0.62510631 -0.3254001 -0.15174973 -327.05497 0 1489200 -327.05497 -327.05497 0.021996299 -0.10357026 0.059581432 0.10997772 -327.05497 0 1489300 -327.05497 -327.05497 0.03963276 0.16192985 0.011326112 -0.054357676 -327.05497 0 1489400 -327.05497 -327.05497 -0.10733665 -0.053305981 -0.16576291 -0.10294104 -327.05497 0 1489402 -327.05497 -327.05497 3.3429208e-05 0.0025539316 0.0028894032 -0.0053430472 -327.05497 0 Loop time of 3.93008 on 1 procs for 419 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.054531038 -327.0549748 -327.0549748 Force two-norm initial, final = 0.45542 2.35107e-05 Force max component initial, final = 0.347739 6.65798e-06 Final line search alpha, max atom move = 1 6.65798e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2376 | 3.2376 | 3.2376 | 0.0 | 82.38 Neigh | 0.24752 | 0.24752 | 0.24752 | 0.0 | 6.30 Comm | 0.12751 | 0.12751 | 0.12751 | 0.0 | 3.24 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.02 Other | | 0.3164 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 56 Dangerous builds = 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 : 1489402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489402 -327.03658 -327.03658 50.690994 -56.095098 91.284592 116.88349 -327.03658 0 1489500 -327.03667 -327.03667 -0.92608375 -1.2463834 -1.2977613 -0.23410656 -327.03667 0 1489600 -327.03667 -327.03667 0.088286934 1.299989 -0.812082 -0.22304616 -327.03667 0 1489700 -327.03667 -327.03667 0.02711735 0.035292128 0.13138035 -0.085320424 -327.03667 0 1489800 -327.03667 -327.03667 -3.117803e-05 0.00051500653 0.00044994094 -0.0010584816 -327.03667 0 1489841 -327.03667 -327.03667 3.2050011e-06 -4.4342298e-05 -3.2303734e-05 8.6261035e-05 -327.03667 0 Loop time of 3.95894 on 1 procs for 439 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 = -327.036575349 -327.036669652 -327.036669652 Force two-norm initial, final = 0.201908 1.71275e-07 Force max component initial, final = 0.145666 1.07503e-07 Final line search alpha, max atom move = 1 1.07503e-07 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2921 | 3.2921 | 3.2921 | 0.0 | 83.15 Neigh | 0.05644 | 0.05644 | 0.05644 | 0.0 | 1.43 Comm | 0.20634 | 0.20634 | 0.20634 | 0.0 | 5.21 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.021389 | 0.021389 | 0.021389 | 0.0 | 0.54 Other | | 0.3826 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 1489841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489841 -327.03847 -327.03847 49.262175 62.709696 9.4533164 75.623513 -327.03847 0 1489900 -327.03849 -327.03849 -4.6311043 -3.7234065 -5.2578751 -4.9120314 -327.03849 0 1490000 -327.03849 -327.03849 -0.80877538 -0.52984984 -1.0763318 -0.82014447 -327.03849 0 1490100 -327.03849 -327.03849 -0.24418169 -0.77434288 -0.039428976 0.081226775 -327.03849 0 1490200 -327.03849 -327.03849 0.39563335 0.08151136 0.53311899 0.57226971 -327.03849 0 1490300 -327.03849 -327.03849 -0.0056616247 0.00081134905 -0.0089164304 -0.0088797929 -327.03849 0 1490400 -327.03849 -327.03849 -0.0019201728 -0.0023813544 0.0008385843 -0.0042177484 -327.03849 0 1490421 -327.03849 -327.03849 0.00038826533 -0.0016864368 0.003135755 -0.00028452217 -327.03849 0 Loop time of 5.14242 on 1 procs for 580 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 = -327.038466448 -327.038493628 -327.038493628 Force two-norm initial, final = 0.12423 4.58849e-06 Force max component initial, final = 0.0942508 3.90839e-06 Final line search alpha, max atom move = 1 3.90839e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3953 | 4.3953 | 4.3953 | 0.0 | 85.47 Neigh | 0.15669 | 0.15669 | 0.15669 | 0.0 | 3.05 Comm | 0.13119 | 0.13119 | 0.13119 | 0.0 | 2.55 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.00 Modify | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 0.02 Other | | 0.4579 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 22 Dangerous builds = 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 : 1490421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490421 -327.05853 -327.05853 1.0570604 152.96318 -65.775017 -84.016984 -327.05853 0 1490500 -327.05864 -327.05864 0.65390085 1.3826124 -0.049702459 0.62879263 -327.05864 0 1490600 -327.05864 -327.05864 -0.10923285 -0.25702721 -0.061882455 -0.0087888916 -327.05864 0 1490700 -327.05864 -327.05864 -0.014691562 -0.0083522538 -0.018364508 -0.017357924 -327.05864 0 1490800 -327.05864 -327.05864 0.00011487477 6.0649157e-05 0.00014399417 0.00013998099 -327.05864 0 1490854 -327.05864 -327.05864 -2.1121993e-06 -2.4142772e-06 -6.1640392e-06 2.2417186e-06 -327.05864 0 Loop time of 3.92211 on 1 procs for 433 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 = -327.058525181 -327.058640766 -327.058640766 Force two-norm initial, final = 0.237252 1.44806e-08 Force max component initial, final = 0.19065 7.68307e-09 Final line search alpha, max atom move = 1 7.68307e-09 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3923 | 3.3923 | 3.3923 | 0.0 | 86.49 Neigh | 0.094057 | 0.094057 | 0.094057 | 0.0 | 2.40 Comm | 0.11568 | 0.11568 | 0.11568 | 0.0 | 2.95 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.02 Other | | 0.319 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 1490854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490854 -327.09426 -327.09426 -92.981463 163.14892 -194.9181 -247.17521 -327.09426 0 1490900 -327.09468 -327.09468 -0.82081357 4.4426764 -4.2921347 -2.6129824 -327.09468 0 1491000 -327.09471 -327.09471 0.34821879 0.57258556 0.097412732 0.37465807 -327.09471 0 1491100 -327.09471 -327.09471 0.28604929 0.58655346 0.4767411 -0.2051467 -327.09471 0 1491200 -327.09471 -327.09471 -0.015474785 -0.046915435 -0.033034629 0.033525708 -327.09471 0 1491300 -327.09471 -327.09471 3.9418335e-06 -2.5679893e-05 -1.2730151e-05 5.0235545e-05 -327.09471 0 1491400 -327.09471 -327.09471 2.7211449e-06 3.6959452e-06 3.8174559e-06 6.5003362e-07 -327.09471 0 1491490 -327.09471 -327.09471 -5.2649078e-09 1.0193208e-07 -4.627749e-08 -7.1449316e-08 -327.09471 0 Loop time of 5.80601 on 1 procs for 636 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 = -327.09425586 -327.094707445 -327.094707445 Force two-norm initial, final = 0.451242 1.66291e-10 Force max component initial, final = 0.308073 1.27019e-10 Final line search alpha, max atom move = 1 1.27019e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7211 | 4.7211 | 4.7211 | 0.0 | 81.31 Neigh | 0.35077 | 0.35077 | 0.35077 | 0.0 | 6.04 Comm | 0.20546 | 0.20546 | 0.20546 | 0.0 | 3.54 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.021745 | 0.021745 | 0.021745 | 0.0 | 0.37 Other | | 0.5067 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 1491490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491490 -327.14264 -327.14264 -45.620137 316.05538 -151.35631 -301.55948 -327.14264 0 1491500 -327.1432 -327.1432 -58.086008 -27.277552 -59.881488 -87.098984 -327.1432 0 1491600 -327.14333 -327.14333 2.3045543 0.37122436 1.5977605 4.9446781 -327.14333 0 1491700 -327.14333 -327.14333 0.047455962 -0.27343189 0.31626226 0.09953752 -327.14333 0 1491800 -327.14333 -327.14333 0.045317971 0.071662655 -0.012466605 0.076757861 -327.14333 0 1491881 -327.14333 -327.14333 -0.029370575 -0.020882492 -0.030979175 -0.036250059 -327.14333 0 Loop time of 3.7818 on 1 procs for 391 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 = -327.142637389 -327.143331587 -327.143331587 Force two-norm initial, final = 0.586944 6.64177e-05 Force max component initial, final = 0.393886 4.51813e-05 Final line search alpha, max atom move = 1 4.51813e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.864 | 2.864 | 2.864 | 0.0 | 75.73 Neigh | 0.36367 | 0.36367 | 0.36367 | 0.0 | 9.62 Comm | 0.22645 | 0.22645 | 0.22645 | 0.0 | 5.99 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.02 Other | | 0.3267 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491881 -327.19783 -327.19783 -123.61104 359.76191 -324.46263 -406.13241 -327.19783 0 1491900 -327.19884 -327.19884 8.847671 0.92557076 -19.112291 44.729733 -327.19884 0 1492000 -327.19898 -327.19898 4.5990106 7.8354279 4.2275342 1.7340698 -327.19898 0 1492100 -327.19899 -327.19899 -0.38729019 1.57785 -1.8693575 -0.87036311 -327.19899 0 1492200 -327.199 -327.199 -0.062080092 -0.19324591 -0.271268 0.27827364 -327.199 0 1492300 -327.199 -327.199 0.0065385435 0.013644484 0.0051737793 0.00079736742 -327.199 0 1492400 -327.199 -327.199 0.0017075258 0.0024370601 0.0035955101 -0.00090999274 -327.199 0 1492476 -327.199 -327.199 1.4310111e-05 9.0636066e-06 1.8346062e-05 1.5520665e-05 -327.199 0 Loop time of 5.87479 on 1 procs for 595 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 = -327.197830852 -327.19899635 -327.19899635 Force two-norm initial, final = 0.799868 3.62673e-08 Force max component initial, final = 0.506119 2.28642e-08 Final line search alpha, max atom move = 1 2.28642e-08 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5542 | 4.5542 | 4.5542 | 0.0 | 77.52 Neigh | 0.66146 | 0.66146 | 0.66146 | 0.0 | 11.26 Comm | 0.18467 | 0.18467 | 0.18467 | 0.0 | 3.14 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0012813 | 0.0012813 | 0.0012813 | 0.0 | 0.02 Other | | 0.4729 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 135 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492476 -327.25386 -327.25386 -123.35823 420.54671 -381.08876 -409.53263 -327.25386 0 1492500 -327.25496 -327.25496 -12.96615 -26.468031 -4.1154416 -8.3149767 -327.25496 0 1492600 -327.2551 -327.2551 3.2413886 5.3551849 -0.18725155 4.5562325 -327.2551 0 1492700 -327.2551 -327.2551 0.29783436 1.0940245 0.19108329 -0.39160474 -327.2551 0 1492800 -327.2551 -327.2551 -0.017976262 -0.039867404 -0.015061211 0.00099982766 -327.2551 0 1492900 -327.2551 -327.2551 -0.0021035018 -0.00090876688 -0.0020143282 -0.0033874103 -327.2551 0 1493000 -327.2551 -327.2551 -2.4140361e-07 1.2646294e-07 -5.8249045e-07 -2.6818331e-07 -327.2551 0 1493100 -327.2551 -327.2551 9.5973994e-09 -5.6418121e-09 3.7719992e-08 -3.2859814e-09 -327.2551 0 1493145 -327.2551 -327.2551 -5.142373e-10 -1.9108947e-09 -2.9049943e-09 3.2731771e-09 -327.2551 0 Loop time of 6.11104 on 1 procs for 669 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 = -327.253862654 -327.255103163 -327.255103163 Force two-norm initial, final = 0.883257 8.85787e-12 Force max component initial, final = 0.524014 4.07877e-12 Final line search alpha, max atom move = 1 4.07877e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8402 | 4.8402 | 4.8402 | 0.0 | 79.20 Neigh | 0.27676 | 0.27676 | 0.27676 | 0.0 | 4.53 Comm | 0.24041 | 0.24041 | 0.24041 | 0.0 | 3.93 Output | 0.021312 | 0.021312 | 0.021312 | 0.0 | 0.35 Modify | 0.0014081 | 0.0014081 | 0.0014081 | 0.0 | 0.02 Other | | 0.7309 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19570 ave 19570 max 19570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19570 Ave neighs/atom = 168.707 Neighbor list builds = 67 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493145 -327.30186 -327.30186 -109.05812 420.61842 -390.00291 -357.78987 -327.30186 0 1493200 -327.3028 -327.3028 8.0570773 17.51665 9.0166164 -2.3620342 -327.3028 0 1493300 -327.30284 -327.30284 1.2980163 0.73692246 2.410845 0.74628131 -327.30284 0 1493400 -327.30284 -327.30284 -0.16043119 -0.20701878 0.38513498 -0.65940976 -327.30284 0 1493500 -327.30284 -327.30284 0.026347567 0.025460764 0.027406619 0.026175318 -327.30284 0 1493521 -327.30284 -327.30284 7.3453952e-05 -0.00036620036 0.00071668997 -0.00013012775 -327.30284 0 Loop time of 3.66517 on 1 procs for 376 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 = -327.301857217 -327.302842087 -327.302842087 Force two-norm initial, final = 0.851056 4.03414e-06 Force max component initial, final = 0.524038 8.9304e-07 Final line search alpha, max atom move = 1 8.9304e-07 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8516 | 2.8516 | 2.8516 | 0.0 | 77.80 Neigh | 0.44223 | 0.44223 | 0.44223 | 0.0 | 12.07 Comm | 0.084901 | 0.084901 | 0.084901 | 0.0 | 2.32 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.0214 | 0.0214 | 0.0214 | 0.0 | 0.58 Other | | 0.2649 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19570 ave 19570 max 19570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19570 Ave neighs/atom = 168.707 Neighbor list builds = 87 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493521 -327.33259 -327.33259 -64.015056 478.246 -429.52061 -240.77056 -327.33259 0 1493600 -327.33314 -327.33314 -12.657014 -10.118368 -25.546182 -2.3064916 -327.33314 0 1493700 -327.33315 -327.33315 -0.8612538 -0.40309006 -1.5975022 -0.58316911 -327.33315 0 1493800 -327.33315 -327.33315 0.21605719 0.54707558 0.76881593 -0.66771993 -327.33315 0 1493900 -327.33315 -327.33315 -0.1873796 0.024677756 -0.13475161 -0.45206494 -327.33315 0 1493981 -327.33315 -327.33315 0.00016811307 -0.0002932396 -0.0045690374 0.0053666162 -327.33315 0 Loop time of 4.31737 on 1 procs for 460 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 = -327.332593691 -327.333151873 -327.333151873 Force two-norm initial, final = 0.858791 1.41326e-05 Force max component initial, final = 0.595769 6.68577e-06 Final line search alpha, max atom move = 1 6.68577e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4008 | 3.4008 | 3.4008 | 0.0 | 78.77 Neigh | 0.34379 | 0.34379 | 0.34379 | 0.0 | 7.96 Comm | 0.14717 | 0.14717 | 0.14717 | 0.0 | 3.41 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.021369 | 0.021369 | 0.021369 | 0.0 | 0.49 Other | | 0.4041 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 1493981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493981 -327.33743 -327.33743 -23.588946 408.08719 -408.36241 -70.49162 -327.33743 0 1494000 -327.33769 -327.33769 -16.895713 -5.224281 -38.916564 -6.5462935 -327.33769 0 1494100 -327.33775 -327.33775 -2.1452901 -2.2868455 -2.2647997 -1.884225 -327.33775 0 1494200 -327.33777 -327.33777 1.7449833 -2.3616252 4.3643359 3.2322392 -327.33777 0 1494300 -327.33777 -327.33777 0.58764389 0.53778624 1.9359448 -0.71079933 -327.33777 0 1494400 -327.33777 -327.33777 0.1158166 0.13956289 -0.14132627 0.34921319 -327.33777 0 1494500 -327.33777 -327.33777 0.043959921 0.052629872 0.046620695 0.032629195 -327.33777 0 1494600 -327.33777 -327.33777 0.13412783 0.14924474 0.15714769 0.095991055 -327.33777 0 1494664 -327.33777 -327.33777 0.019001819 0.012067128 0.0038648604 0.041073469 -327.33777 0 Loop time of 6.4822 on 1 procs for 683 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 = -327.337426831 -327.337771857 -327.337771857 Force two-norm initial, final = 0.725457 6.73458e-05 Force max component initial, final = 0.50868 5.11648e-05 Final line search alpha, max atom move = 1 5.11648e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3098 | 5.3098 | 5.3098 | 0.0 | 81.91 Neigh | 0.29712 | 0.29712 | 0.29712 | 0.0 | 4.58 Comm | 0.25692 | 0.25692 | 0.25692 | 0.0 | 3.96 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.01778 | 0.01778 | 0.01778 | 0.0 | 0.27 Other | | 0.6003 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494664 -327.30814 -327.30814 63.993853 352.40832 -397.60447 237.17771 -327.30814 0 1494700 -327.3086 -327.3086 12.048326 34.165444 -20.316293 22.295828 -327.3086 0 1494800 -327.30862 -327.30862 1.2420785 1.3904321 0.75326461 1.5825386 -327.30862 0 1494900 -327.30862 -327.30862 -0.34815119 -1.3282723 0.60918279 -0.32536401 -327.30862 0 1495000 -327.30862 -327.30862 0.35184376 0.39150881 0.28605717 0.37796529 -327.30862 0 1495100 -327.30862 -327.30862 -0.0054020045 -0.009163192 -0.0027274049 -0.0043154166 -327.30862 0 1495123 -327.30862 -327.30862 0.00041446077 0.0021546515 0.0055991579 -0.0065104271 -327.30862 0 Loop time of 4.22279 on 1 procs for 459 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.30813652 -327.308616485 -327.308616485 Force two-norm initial, final = 0.729151 1.15578e-05 Force max component initial, final = 0.495284 8.10941e-06 Final line search alpha, max atom move = 1 8.10941e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4555 | 3.4555 | 3.4555 | 0.0 | 81.83 Neigh | 0.24055 | 0.24055 | 0.24055 | 0.0 | 5.70 Comm | 0.20633 | 0.20633 | 0.20633 | 0.0 | 4.89 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.02 Other | | 0.3193 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19570 ave 19570 max 19570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19570 Ave neighs/atom = 168.707 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 : 1495123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495123 -327.23949 -327.23949 126.85511 289.80101 -412.10248 502.8668 -327.23949 0 1495200 -327.24121 -327.24121 -17.260015 -13.554453 -31.403591 -6.8219995 -327.24121 0 1495300 -327.24126 -327.24126 0.47304168 2.0854461 -3.1089846 2.4426635 -327.24126 0 1495400 -327.24126 -327.24126 0.33192276 0.32457749 0.51274133 0.15844944 -327.24126 0 1495500 -327.24126 -327.24126 -0.0052505354 0.015503342 0.010483864 -0.041738813 -327.24126 0 1495583 -327.24126 -327.24126 4.7048434e-05 0.00054287826 -8.4738088e-05 -0.00031699487 -327.24126 0 Loop time of 4.31349 on 1 procs for 460 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 = -327.239489026 -327.241256057 -327.241256057 Force two-norm initial, final = 0.904468 5.69774e-06 Force max component initial, final = 0.626445 9.59609e-07 Final line search alpha, max atom move = 1 9.59609e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4746 | 3.4746 | 3.4746 | 0.0 | 80.55 Neigh | 0.26144 | 0.26144 | 0.26144 | 0.0 | 6.06 Comm | 0.21853 | 0.21853 | 0.21853 | 0.0 | 5.07 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.02 Other | | 0.3578 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495583 -327.13081 -327.13081 211.47431 182.52022 -332.66801 784.57071 -327.13081 0 1495600 -327.13437 -327.13437 -77.835527 -231.32762 2.927229 -5.1061867 -327.13437 0 1495700 -327.13483 -327.13483 -17.691246 -6.4527858 -59.102891 12.48194 -327.13483 0 1495800 -327.13488 -327.13488 -3.2328543 -8.2381735 -0.01046717 -1.4499222 -327.13488 0 1495900 -327.13488 -327.13488 -0.26502377 -0.29716369 -0.12282751 -0.3750801 -327.13488 0 1496000 -327.13488 -327.13488 0.027862591 0.080836649 0.091610844 -0.088859719 -327.13488 0 1496088 -327.13488 -327.13488 0.017700888 0.016320101 -0.016061384 0.052843947 -327.13488 0 Loop time of 5.16681 on 1 procs for 505 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 = -327.130808633 -327.134883507 -327.134883507 Force two-norm initial, final = 1.12143 7.62543e-05 Force max component initial, final = 0.977498 6.58282e-05 Final line search alpha, max atom move = 1 6.58282e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9272 | 3.9272 | 3.9272 | 0.0 | 76.01 Neigh | 0.53577 | 0.53577 | 0.53577 | 0.0 | 10.37 Comm | 0.18814 | 0.18814 | 0.18814 | 0.0 | 3.64 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.021402 | 0.021402 | 0.021402 | 0.0 | 0.41 Other | | 0.4941 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19570 ave 19570 max 19570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19570 Ave neighs/atom = 168.707 Neighbor list builds = 148 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496088 -326.98906 -326.98906 270.43547 61.901252 -281.3179 1030.7231 -326.98906 0 1496100 -326.9943 -326.9943 170.73666 193.65944 207.69399 110.85655 -326.9943 0 1496200 -326.99575 -326.99575 -4.1110487 -3.4884265 -3.7606784 -5.0840411 -326.99575 0 1496300 -326.99577 -326.99577 0.180316 -0.28242768 1.4903827 -0.66700704 -326.99577 0 1496400 -326.99577 -326.99577 -0.62487351 -1.114967 0.69322118 -1.4528747 -326.99577 0 1496500 -326.99577 -326.99577 -0.13079352 -0.075483181 -0.59066215 0.27376475 -326.99577 0 1496600 -326.99577 -326.99577 0.013357331 -0.1387707 -0.099068562 0.27791125 -326.99577 0 1496700 -326.99577 -326.99577 0.0090132748 0.030125535 0.095649218 -0.098734929 -326.99577 0 1496800 -326.99577 -326.99577 0.2068996 0.32421467 0.086533971 0.20995015 -326.99577 0 1496894 -326.99577 -326.99577 0.0076353417 0.029863745 -0.013657083 0.0066993639 -326.99577 0 Loop time of 7.4213 on 1 procs for 806 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 = -326.989058291 -326.995766075 -326.995766075 Force two-norm initial, final = 1.38312 4.39943e-05 Force max component initial, final = 1.28445 3.72272e-05 Final line search alpha, max atom move = 1 3.72272e-05 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2106 | 6.2106 | 6.2106 | 0.0 | 83.69 Neigh | 0.31437 | 0.31437 | 0.31437 | 0.0 | 4.24 Comm | 0.14686 | 0.14686 | 0.14686 | 0.0 | 1.98 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.022419 | 0.022419 | 0.022419 | 0.0 | 0.30 Other | | 0.7267 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496894 -326.82522 -326.82522 329.57478 51.941797 -256.13873 1192.9213 -326.82522 0 1496900 -326.83128 -326.83128 70.734513 44.460939 94.71989 73.022712 -326.83128 0 1497000 -326.83418 -326.83418 -2.3347142 -2.4861452 -0.034349039 -4.4836484 -326.83418 0 1497100 -326.83421 -326.83421 -2.1929385 -4.2375813 -1.6856531 -0.65558105 -326.83421 0 1497200 -326.83422 -326.83422 0.010422419 -0.021366186 -0.10983349 0.16246693 -326.83422 0 1497300 -326.83422 -326.83422 -0.020921424 -0.23497379 -0.18591042 0.35811994 -326.83422 0 1497400 -326.83422 -326.83422 -0.013397265 0.04171045 0.088045911 -0.16994816 -326.83422 0 1497500 -326.83422 -326.83422 -0.0024435229 -0.0037532986 0.0096523245 -0.013229595 -326.83422 0 1497600 -326.83422 -326.83422 -0.01395704 -0.01167835 -0.012439269 -0.017753501 -326.83422 0 1497605 -326.83422 -326.83422 0.041539674 0.042743191 0.038022372 0.043853458 -326.83422 0 Loop time of 6.6521 on 1 procs for 711 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.825223682 -326.834216939 -326.834216939 Force two-norm initial, final = 1.58281 9.03171e-05 Force max component initial, final = 1.48699 5.46548e-05 Final line search alpha, max atom move = 1 5.46548e-05 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5024 | 5.5024 | 5.5024 | 0.0 | 82.72 Neigh | 0.41688 | 0.41688 | 0.41688 | 0.0 | 6.27 Comm | 0.26979 | 0.26979 | 0.26979 | 0.0 | 4.06 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0014694 | 0.0014694 | 0.0014694 | 0.0 | 0.02 Other | | 0.4613 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497605 -326.65015 -326.65015 320.70744 -133.00765 -207.61585 1302.7458 -326.65015 0 1497700 -326.66042 -326.66042 -3.5453267 21.729772 -51.873123 19.50737 -326.66042 0 1497800 -326.66046 -326.66046 1.052771 1.4354102 4.7724689 -3.0495661 -326.66046 0 1497900 -326.66047 -326.66047 0.52938608 -0.92199024 1.5375884 0.97256013 -326.66047 0 1498000 -326.66047 -326.66047 -0.044055514 -0.16314876 -0.066853233 0.097835447 -326.66047 0 1498100 -326.66047 -326.66047 -0.018779514 0.13699158 -0.092739099 -0.10059103 -326.66047 0 1498200 -326.66047 -326.66047 -0.013426848 -7.0502651e-05 -0.011524057 -0.028685985 -326.66047 0 1498300 -326.66047 -326.66047 -0.00079644257 -0.0033499104 0.00055236899 0.0004082137 -326.66047 0 1498305 -326.66047 -326.66047 0.0041361982 0.0054541509 -0.0047152812 0.011669725 -326.66047 0 Loop time of 6.6285 on 1 procs for 700 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 = -326.650152881 -326.66046991 -326.66046991 Force two-norm initial, final = 1.71789 1.73467e-05 Force max component initial, final = 1.62445 1.45487e-05 Final line search alpha, max atom move = 1 1.45487e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3261 | 5.3261 | 5.3261 | 0.0 | 80.35 Neigh | 0.48693 | 0.48693 | 0.48693 | 0.0 | 7.35 Comm | 0.1367 | 0.1367 | 0.1367 | 0.0 | 2.06 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.00 Modify | 0.021929 | 0.021929 | 0.021929 | 0.0 | 0.33 Other | | 0.6566 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498305 -326.47191 -326.47191 315.55789 -240.26037 -161.65634 1348.5904 -326.47191 0 1498400 -326.48252 -326.48252 -18.698516 57.350462 -46.990697 -66.455313 -326.48252 0 1498500 -326.48259 -326.48259 0.30575528 -3.3661541 -3.4271387 7.7105586 -326.48259 0 1498600 -326.4826 -326.4826 1.9798765 3.3855091 -2.4258429 4.9799634 -326.4826 0 1498700 -326.4826 -326.4826 -0.77195527 -0.39477298 -1.642482 -0.2786108 -326.4826 0 1498800 -326.4826 -326.4826 -0.19967358 -0.19020477 0.63730189 -1.0461179 -326.4826 0 1498900 -326.4826 -326.4826 0.14507142 -0.046686289 0.65227816 -0.17037762 -326.4826 0 1499000 -326.4826 -326.4826 0.043136344 0.012714927 0.14297706 -0.026282954 -326.4826 0 1499100 -326.4826 -326.4826 0.0027169772 0.0061145771 0.0032991733 -0.0012628189 -326.4826 0 1499200 -326.4826 -326.4826 -6.8161351e-07 2.3706788e-05 4.2760624e-07 -2.6179235e-05 -326.4826 0 1499298 -326.4826 -326.4826 4.826985e-09 -1.8244364e-07 2.034511e-07 -6.5265053e-09 -326.4826 0 Loop time of 9.25056 on 1 procs for 993 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 = -326.47191215 -326.482600863 -326.482600863 Force two-norm initial, final = 1.78526 5.12541e-10 Force max component initial, final = 1.68222 2.53873e-10 Final line search alpha, max atom move = 1 2.53873e-10 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4577 | 7.4577 | 7.4577 | 0.0 | 80.62 Neigh | 0.66361 | 0.66361 | 0.66361 | 0.0 | 7.17 Comm | 0.26205 | 0.26205 | 0.26205 | 0.0 | 2.83 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.019321 | 0.019321 | 0.019321 | 0.0 | 0.21 Other | | 0.8476 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 128 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499298 -326.29999 -326.29999 241.63031 -389.06787 -155.15877 1269.1176 -326.29999 0 1499300 -326.30078 -326.30078 216.61333 346.48572 298.93893 4.4153464 -326.30078 0 1499400 -326.30971 -326.30971 -32.79242 -48.814619 -14.013582 -35.549061 -326.30971 0 1499500 -326.30978 -326.30978 0.71839909 -0.3187636 1.9020472 0.57191368 -326.30978 0 1499600 -326.30979 -326.30979 0.30361876 0.091392053 -0.1246664 0.94413062 -326.30979 0 1499700 -326.30979 -326.30979 -0.21626515 -0.094442329 -0.16050498 -0.39384815 -326.30979 0 1499750 -326.30979 -326.30979 -0.00026977949 -0.0011815172 -0.0012293108 0.0016014895 -326.30979 0 Loop time of 4.46898 on 1 procs for 452 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.299987486 -326.309785944 -326.309785944 Force two-norm initial, final = 1.72873 1.53506e-05 Force max component initial, final = 1.58367 2.77514e-06 Final line search alpha, max atom move = 1 2.77514e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5426 | 3.5426 | 3.5426 | 0.0 | 79.27 Neigh | 0.50524 | 0.50524 | 0.50524 | 0.0 | 11.31 Comm | 0.14835 | 0.14835 | 0.14835 | 0.0 | 3.32 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.02 Other | | 0.2717 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499750 -326.14098 -326.14098 221.22474 -403.50338 -128.32363 1195.5012 -326.14098 0 1499800 -326.14885 -326.14885 9.8303184 55.412031 -3.5527573 -22.368318 -326.14885 0 1499900 -326.14929 -326.14929 -1.1149806 -4.6471173 -5.7070333 7.0092087 -326.14929 0 1500000 -326.14931 -326.14931 2.0911281 -1.257201 1.8080097 5.7225757 -326.14931 0 1500100 -326.14931 -326.14931 -0.37673749 -0.93665053 0.64492893 -0.83849086 -326.14931 0 1500200 -326.14931 -326.14931 1.055665 0.98218806 0.47996565 1.7048411 -326.14931 0 1500300 -326.14931 -326.14931 -0.043875977 0.091469181 -0.11071268 -0.11238443 -326.14931 0 1500400 -326.14931 -326.14931 -0.00040595168 0.0031449449 -0.002213792 -0.002149008 -326.14931 0 1500500 -326.14931 -326.14931 6.6697661e-07 -1.5468352e-05 5.0608197e-05 -3.3138914e-05 -326.14931 0 1500600 -326.14931 -326.14931 1.919068e-08 -3.4263423e-08 2.2498354e-08 6.9337108e-08 -326.14931 0 1500642 -326.14931 -326.14931 -2.5702673e-10 1.6283628e-08 -1.2188241e-08 -4.8664676e-09 -326.14931 0 Loop time of 8.48379 on 1 procs for 892 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 = -326.140977284 -326.149314504 -326.149314504 Force two-norm initial, final = 1.63919 5.07852e-11 Force max component initial, final = 1.49232 2.03373e-11 Final line search alpha, max atom move = 1 2.03373e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6354 | 6.6354 | 6.6354 | 0.0 | 78.21 Neigh | 0.65315 | 0.65315 | 0.65315 | 0.0 | 7.70 Comm | 0.30899 | 0.30899 | 0.30899 | 0.0 | 3.64 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0018928 | 0.0018928 | 0.0018928 | 0.0 | 0.02 Other | | 0.884 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 139 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500642 -325.99905 -325.99905 225.69346 -331.10878 -86.913864 1095.103 -325.99905 0 1500700 -326.00576 -326.00576 -4.9889467 -4.9641677 -0.57424335 -9.428429 -326.00576 0 1500800 -326.00591 -326.00591 1.4175205 1.7755291 1.7766755 0.70035675 -326.00591 0 1500900 -326.00592 -326.00592 0.027751757 0.41904067 0.076256283 -0.41204168 -326.00592 0 1501000 -326.00592 -326.00592 -0.083248485 -0.050217933 -0.10230559 -0.097221931 -326.00592 0 1501100 -326.00592 -326.00592 -0.00036839661 0.00017593815 0.00044644165 -0.0017275696 -326.00592 0 1501200 -326.00592 -326.00592 -3.8290506e-06 -1.2835652e-05 -1.4628377e-05 1.5976877e-05 -326.00592 0 1501209 -326.00592 -326.00592 2.5091128e-05 -2.5992397e-05 0.00010835041 -7.0846258e-06 -326.00592 0 Loop time of 5.3082 on 1 procs for 567 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 = -325.999051677 -326.005916875 -326.005916875 Force two-norm initial, final = 1.48381 1.51919e-07 Force max component initial, final = 1.36739 1.35324e-07 Final line search alpha, max atom move = 1 1.35324e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3511 | 4.3511 | 4.3511 | 0.0 | 81.97 Neigh | 0.31326 | 0.31326 | 0.31326 | 0.0 | 5.90 Comm | 0.13552 | 0.13552 | 0.13552 | 0.0 | 2.55 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0011828 | 0.0011828 | 0.0011828 | 0.0 | 0.02 Other | | 0.5069 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501209 -325.87707 -325.87707 190.7998 -303.19144 -71.676314 947.26715 -325.87707 0 1501300 -325.88217 -325.88217 -7.4204681 -0.21524492 -32.712267 10.666107 -325.88217 0 1501400 -325.88222 -325.88222 -5.0577516 -4.8015386 -8.5955677 -1.7761485 -325.88222 0 1501500 -325.88222 -325.88222 -0.79095651 1.5163218 -2.5171135 -1.3720778 -325.88222 0 1501600 -325.88222 -325.88222 0.33984768 0.035262723 0.50096887 0.48331145 -325.88222 0 1501700 -325.88222 -325.88222 -0.0062502134 -0.0062529537 -0.0090369926 -0.003460694 -325.88222 0 1501731 -325.88222 -325.88222 0.0028975525 0.0058036441 -0.0086714863 0.0115605 -325.88222 0 Loop time of 4.98999 on 1 procs for 522 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 = -325.877069565 -325.882218558 -325.882218558 Force two-norm initial, final = 1.28952 1.9515e-05 Force max component initial, final = 1.18315 1.44379e-05 Final line search alpha, max atom move = 1 1.44379e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7911 | 3.7911 | 3.7911 | 0.0 | 75.97 Neigh | 0.39825 | 0.39825 | 0.39825 | 0.0 | 7.98 Comm | 0.15325 | 0.15325 | 0.15325 | 0.0 | 3.07 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.021514 | 0.021514 | 0.021514 | 0.0 | 0.43 Other | | 0.6257 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501731 -325.77666 -325.77666 151.73839 -265.32098 -57.842337 778.37849 -325.77666 0 1501800 -325.78012 -325.78012 -4.4266714 1.5702559 -15.266721 0.41645049 -325.78012 0 1501900 -325.78017 -325.78017 -2.5264145 0.74806665 -0.52229913 -7.8050111 -325.78017 0 1502000 -325.78018 -325.78018 -0.66661416 -4.629527 0.65319487 1.9764896 -325.78018 0 1502100 -325.78018 -325.78018 -0.29196486 -0.31036693 -0.15284133 -0.41268632 -325.78018 0 1502200 -325.78018 -325.78018 0.071635938 0.11519915 0.053722959 0.045985706 -325.78018 0 1502300 -325.78018 -325.78018 0.0011749189 -0.017107935 -0.0050049671 0.025637659 -325.78018 0 1502400 -325.78018 -325.78018 -0.00098292936 -0.000500153 -0.0011421874 -0.0013064477 -325.78018 0 1502500 -325.78018 -325.78018 -6.557976e-07 -0.0001107064 9.9178608e-05 9.5604021e-06 -325.78018 0 1502600 -325.78018 -325.78018 3.0792041e-09 -4.3226366e-10 -2.1492987e-10 9.8848058e-09 -325.78018 0 1502666 -325.78018 -325.78018 6.796016e-09 1.089155e-08 4.5559907e-09 4.9405072e-09 -325.78018 0 Loop time of 8.48157 on 1 procs for 935 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 = -325.776655702 -325.780175834 -325.780175834 Force two-norm initial, final = 1.06596 1.77574e-11 Force max component initial, final = 0.972466 1.36123e-11 Final line search alpha, max atom move = 1 1.36123e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2144 | 7.2144 | 7.2144 | 0.0 | 85.06 Neigh | 0.2889 | 0.2889 | 0.2889 | 0.0 | 3.41 Comm | 0.23213 | 0.23213 | 0.23213 | 0.0 | 2.74 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.0021925 | 0.0021925 | 0.0021925 | 0.0 | 0.03 Other | | 0.7436 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502666 -325.69924 -325.69924 109.36743 -217.45462 -47.313732 592.87064 -325.69924 0 1502700 -325.70117 -325.70117 -20.97503 33.859395 -39.676172 -57.108312 -325.70117 0 1502800 -325.7013 -325.7013 -1.0754199 -0.61064709 0.60510701 -3.2207196 -325.7013 0 1502900 -325.7013 -325.7013 0.24819167 0.035431327 0.18189055 0.52725313 -325.7013 0 1503000 -325.7013 -325.7013 0.035536406 0.071222406 -0.0012800173 0.03666683 -325.7013 0 1503061 -325.7013 -325.7013 3.6837766e-05 2.30477e-05 0.00017717951 -8.9713914e-05 -325.7013 0 Loop time of 3.83429 on 1 procs for 395 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 = -325.699242503 -325.701301018 -325.701301018 Force two-norm initial, final = 0.819215 3.22387e-06 Force max component initial, final = 0.740891 6.49122e-07 Final line search alpha, max atom move = 1 6.49122e-07 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0456 | 3.0456 | 3.0456 | 0.0 | 79.43 Neigh | 0.42755 | 0.42755 | 0.42755 | 0.0 | 11.15 Comm | 0.12558 | 0.12558 | 0.12558 | 0.0 | 3.28 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.02 Other | | 0.2346 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503061 -325.64458 -325.64458 100.9591 -133.93458 -19.415957 456.22783 -325.64458 0 1503100 -325.64564 -325.64564 -3.7115579 -1.987846 -2.1590876 -6.9877402 -325.64564 0 1503200 -325.64571 -325.64571 0.90174796 0.78193992 1.1785501 0.74475388 -325.64571 0 1503300 -325.64571 -325.64571 1.2950541 1.2148343 1.4813802 1.1889479 -325.64571 0 1503400 -325.64571 -325.64571 -0.50714995 -0.32770148 -0.63623409 -0.55751426 -325.64571 0 1503500 -325.64571 -325.64571 0.063923688 -0.41736126 0.098762873 0.51036945 -325.64571 0 1503600 -325.64571 -325.64571 -0.026379298 -0.086624308 0.1475126 -0.14002619 -325.64571 0 1503700 -325.64571 -325.64571 -0.091360773 0.033230474 -0.12351081 -0.18380199 -325.64571 0 1503800 -325.64571 -325.64571 -0.21633951 -0.016659818 -0.33541831 -0.2969404 -325.64571 0 1503900 -325.64571 -325.64571 -0.00023126856 -0.0010912756 0.0010148207 -0.00061735077 -325.64571 0 1504000 -325.64571 -325.64571 3.8453741e-05 0.00015823159 0.00012066216 -0.00016353253 -325.64571 0 1504100 -325.64571 -325.64571 1.1580954e-05 6.6143081e-06 2.8841494e-05 -7.1294006e-07 -325.64571 0 1504165 -325.64571 -325.64571 4.8236492e-06 1.4416154e-05 -5.6090315e-07 6.15697e-07 -325.64571 0 Loop time of 9.85734 on 1 procs for 1104 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 = -325.644576418 -325.645712656 -325.645712656 Force two-norm initial, final = 0.614133 1.81372e-08 Force max component initial, final = 0.570226 1.8022e-08 Final line search alpha, max atom move = 1 1.8022e-08 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2646 | 8.2646 | 8.2646 | 0.0 | 83.84 Neigh | 0.23533 | 0.23533 | 0.23533 | 0.0 | 2.39 Comm | 0.29456 | 0.29456 | 0.29456 | 0.0 | 2.99 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.00 Modify | 0.0023186 | 0.0023186 | 0.0023186 | 0.0 | 0.02 Other | | 1.06 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 54 Dangerous builds = 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 : 1504165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504165 -325.61339 -325.61339 57.813604 -76.215983 -11.845081 261.50187 -325.61339 0 1504200 -325.61375 -325.61375 4.775327 -19.411819 15.397216 18.340584 -325.61375 0 1504300 -325.61377 -325.61377 -0.602678 1.2811982 -0.10392042 -2.9853118 -325.61377 0 1504400 -325.61377 -325.61377 0.34630218 0.48180597 -1.1151012 1.6722018 -325.61377 0 1504500 -325.61377 -325.61377 0.076052247 -0.30890949 0.041391951 0.49567428 -325.61377 0 1504600 -325.61377 -325.61377 0.11999283 0.33230305 -0.057928267 0.085603713 -325.61377 0 1504700 -325.61377 -325.61377 2.2973066e-05 7.152302e-05 -3.2849383e-05 3.0245563e-05 -325.61377 0 Loop time of 4.78393 on 1 procs for 535 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 = -325.613386447 -325.613772029 -325.613772029 Force two-norm initial, final = 0.352147 3.16945e-07 Force max component initial, final = 0.326891 8.94178e-08 Final line search alpha, max atom move = 1 8.94178e-08 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2276 | 4.2276 | 4.2276 | 0.0 | 88.37 Neigh | 0.11764 | 0.11764 | 0.11764 | 0.0 | 2.46 Comm | 0.067234 | 0.067234 | 0.067234 | 0.0 | 1.41 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.02 Other | | 0.3701 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504700 -325.60563 -325.60563 14.610277 -17.070833 -5.204683 66.106347 -325.60563 0 1504800 -325.60567 -325.60567 -0.35241642 -1.1114572 0.71110549 -0.65689755 -325.60567 0 1504900 -325.60567 -325.60567 0.11948102 0.18905944 0.16973294 -0.0003493391 -325.60567 0 1505000 -325.60567 -325.60567 -0.014992703 -0.063129865 0.16226529 -0.14411353 -325.60567 0 1505100 -325.60567 -325.60567 -0.0019932953 0.0089924366 0.023789701 -0.038762023 -325.60567 0 1505171 -325.60567 -325.60567 0.0017155621 -0.00019530402 0.0030163743 0.002325616 -325.60567 0 Loop time of 4.19121 on 1 procs for 471 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 = -325.605626212 -325.605666099 -325.605666099 Force two-norm initial, final = 0.0901952 4.78284e-06 Force max component initial, final = 0.0826432 3.77101e-06 Final line search alpha, max atom move = 1 3.77101e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4793 | 3.4793 | 3.4793 | 0.0 | 83.01 Neigh | 0.07263 | 0.07263 | 0.07263 | 0.0 | 1.73 Comm | 0.17938 | 0.17938 | 0.17938 | 0.0 | 4.28 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.021363 | 0.021363 | 0.021363 | 0.0 | 0.51 Other | | 0.4384 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 16 Dangerous builds = 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 : 1505171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505171 -325.62133 -325.62133 -28.119726 41.71329 1.145635 -127.2181 -325.62133 0 1505200 -325.62142 -325.62142 4.099454 1.4573208 7.6706865 3.1703547 -325.62142 0 1505300 -325.62143 -325.62143 -0.99342526 -3.6661433 -0.80008846 1.4859559 -325.62143 0 1505400 -325.62143 -325.62143 0.64272045 -0.11948514 0.30639616 1.7412503 -325.62143 0 1505500 -325.62143 -325.62143 -0.27186048 -0.49563727 0.90302343 -1.2229676 -325.62143 0 1505600 -325.62143 -325.62143 0.26853543 0.19216849 0.28815476 0.32528305 -325.62143 0 1505700 -325.62143 -325.62143 0.1895879 0.046998386 0.31528966 0.20647564 -325.62143 0 1505800 -325.62143 -325.62143 0.063784641 0.075747097 0.091557917 0.024048909 -325.62143 0 1505900 -325.62143 -325.62143 0.00034131539 0.0098565052 0.0042812588 -0.013113818 -325.62143 0 1506000 -325.62143 -325.62143 2.8787193e-06 3.5323714e-06 9.4051277e-07 4.1632737e-06 -325.62143 0 1506100 -325.62143 -325.62143 1.214393e-08 2.3003946e-08 6.0731366e-09 7.3547085e-09 -325.62143 0 1506136 -325.62143 -325.62143 -4.3749939e-09 -5.2267993e-09 -3.0857197e-09 -4.8124626e-09 -325.62143 0 Loop time of 8.5229 on 1 procs for 965 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 = -325.621326185 -325.621431377 -325.621431377 Force two-norm initial, final = 0.173505 1.08542e-11 Force max component initial, final = 0.159046 6.53406e-12 Final line search alpha, max atom move = 1 6.53406e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1466 | 7.1466 | 7.1466 | 0.0 | 83.85 Neigh | 0.13685 | 0.13685 | 0.13685 | 0.0 | 1.61 Comm | 0.20651 | 0.20651 | 0.20651 | 0.0 | 2.42 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.063782 | 0.063782 | 0.063782 | 0.0 | 0.75 Other | | 0.9688 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 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 : 1506136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506136 -325.6604 -325.6604 -69.90681 98.487787 7.8048395 -316.01306 -325.6604 0 1506200 -325.66096 -325.66096 1.6805279 2.2641022 1.2686275 1.508854 -325.66096 0 1506300 -325.66097 -325.66097 0.10213452 -0.24272017 0.28706155 0.26206217 -325.66097 0 1506400 -325.66097 -325.66097 0.0015777439 -0.022191644 0.097987113 -0.071062238 -325.66097 0 1506500 -325.66097 -325.66097 -0.18422849 -0.34595466 -0.034601465 -0.17212935 -325.66097 0 1506600 -325.66097 -325.66097 -0.00081299442 -0.0041350309 -0.005655949 0.0073519966 -325.66097 0 1506700 -325.66097 -325.66097 -3.6627849e-05 -7.4543062e-05 -0.00017369775 0.00013835727 -325.66097 0 1506752 -325.66097 -325.66097 -3.6794463e-07 -5.3957635e-07 -4.934482e-07 -7.0809329e-08 -325.66097 0 Loop time of 5.53583 on 1 procs for 616 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 = -325.660398209 -325.660970661 -325.660970661 Force two-norm initial, final = 0.427287 6.53232e-09 Force max component initial, final = 0.395058 1.27987e-09 Final line search alpha, max atom move = 1 1.27987e-09 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6395 | 4.6395 | 4.6395 | 0.0 | 83.81 Neigh | 0.20705 | 0.20705 | 0.20705 | 0.0 | 3.74 Comm | 0.18554 | 0.18554 | 0.18554 | 0.0 | 3.35 Output | 0.020559 | 0.020559 | 0.020559 | 0.0 | 0.37 Modify | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.02 Other | | 0.4818 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 44 Dangerous builds = 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 : 1506752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506752 -325.7227 -325.7227 -76.660162 194.50752 20.442585 -444.9306 -325.7227 0 1506800 -325.72396 -325.72396 8.0117691 16.310174 0.99569622 6.729437 -325.72396 0 1506900 -325.72402 -325.72402 1.134833 -3.3094861 2.4819461 4.232039 -325.72402 0 1507000 -325.72402 -325.72402 1.091796 1.3530953 0.46008124 1.4622114 -325.72402 0 1507100 -325.72402 -325.72402 0.15632579 -0.86322217 0.2161155 1.116084 -325.72402 0 1507200 -325.72402 -325.72402 -0.044295897 -0.070662532 -0.020599059 -0.0416261 -325.72402 0 1507300 -325.72402 -325.72402 -0.0025195661 0.0011308793 -0.0024692979 -0.0062202798 -325.72402 0 1507374 -325.72402 -325.72402 -0.001408786 -0.0080742945 0.011281136 -0.0074331998 -325.72402 0 Loop time of 5.62988 on 1 procs for 622 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 = -325.722695771 -325.724019095 -325.724019095 Force two-norm initial, final = 0.628567 1.99622e-05 Force max component initial, final = 0.556164 1.40997e-05 Final line search alpha, max atom move = 1 1.40997e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5266 | 4.5266 | 4.5266 | 0.0 | 80.40 Neigh | 0.23113 | 0.23113 | 0.23113 | 0.0 | 4.11 Comm | 0.2485 | 0.2485 | 0.2485 | 0.0 | 4.41 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0013373 | 0.0013373 | 0.0013373 | 0.0 | 0.02 Other | | 0.622 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 48 Dangerous builds = 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 : 1507374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507374 -325.80882 -325.80882 -84.045382 284.56371 32.842085 -569.54194 -325.80882 0 1507400 -325.81082 -325.81082 17.937659 78.576433 -18.326359 -6.4370984 -325.81082 0 1507500 -325.81103 -325.81103 -1.4440469 -2.2804987 0.95238069 -3.0040227 -325.81103 0 1507600 -325.81103 -325.81103 0.011441859 0.42127754 0.51344568 -0.90039764 -325.81103 0 1507700 -325.81103 -325.81103 0.73784972 0.16973587 1.2602196 0.78359368 -325.81103 0 1507800 -325.81103 -325.81103 0.13673277 0.080713741 0.13624561 0.19323895 -325.81103 0 1507893 -325.81103 -325.81103 0.010623032 0.012697686 0.006901501 0.01226991 -325.81103 0 Loop time of 4.8589 on 1 procs for 519 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 = -325.808824199 -325.811033311 -325.811033311 Force two-norm initial, final = 0.825297 2.9095e-05 Force max component initial, final = 0.711813 1.58649e-05 Final line search alpha, max atom move = 1 1.58649e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8953 | 3.8953 | 3.8953 | 0.0 | 80.17 Neigh | 0.37591 | 0.37591 | 0.37591 | 0.0 | 7.74 Comm | 0.14383 | 0.14383 | 0.14383 | 0.0 | 2.96 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.02 Other | | 0.4426 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 80 Dangerous builds = 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 : 1507893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507893 -325.91774 -325.91774 -122.86234 319.80514 43.591881 -731.98405 -325.91774 0 1507900 -325.92035 -325.92035 58.341114 -27.058343 59.315638 142.76605 -325.92035 0 1508000 -325.92152 -325.92152 4.0039872 14.328799 -12.999848 10.68301 -325.92152 0 1508100 -325.92156 -325.92156 -0.42071884 -0.5933268 0.22953833 -0.89836806 -325.92156 0 1508200 -325.92156 -325.92156 0.71312095 1.4200767 0.050050366 0.66923574 -325.92156 0 1508300 -325.92156 -325.92156 0.13744876 0.34552553 0.02213283 0.044687919 -325.92156 0 1508331 -325.92156 -325.92156 0.019136515 0.016230219 0.051196458 -0.010017132 -325.92156 0 Loop time of 4.29145 on 1 procs for 438 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 = -325.917738675 -325.921558102 -325.921558102 Force two-norm initial, final = 1.03542 6.84097e-05 Force max component initial, final = 0.914698 6.39648e-05 Final line search alpha, max atom move = 1 6.39648e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2315 | 3.2315 | 3.2315 | 0.0 | 75.30 Neigh | 0.46831 | 0.46831 | 0.46831 | 0.0 | 10.91 Comm | 0.14177 | 0.14177 | 0.14177 | 0.0 | 3.30 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0012264 | 0.0012264 | 0.0012264 | 0.0 | 0.03 Other | | 0.4484 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508331 -326.04798 -326.04798 -190.40754 303.18138 52.877324 -927.28134 -326.04798 0 1508400 -326.05319 -326.05319 -11.049667 6.3614221 -8.1277779 -31.382644 -326.05319 0 1508500 -326.05337 -326.05337 -2.9971145 1.6886814 3.4360309 -14.116056 -326.05337 0 1508600 -326.05339 -326.05339 0.14039644 0.45832995 0.83045934 -0.86759997 -326.05339 0 1508700 -326.05339 -326.05339 -0.040170977 0.064362923 -0.20848134 0.023605486 -326.05339 0 1508800 -326.05339 -326.05339 -0.025395829 -0.018236125 -0.0041016552 -0.053849707 -326.05339 0 1508856 -326.05339 -326.05339 -0.0059886992 -0.010415592 -0.0035301434 -0.004020362 -326.05339 0 Loop time of 5.61286 on 1 procs for 525 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 = -326.047976189 -326.053392212 -326.053392212 Force two-norm initial, final = 1.26253 1.66851e-05 Force max component initial, final = 1.15847 1.30064e-05 Final line search alpha, max atom move = 1 1.30064e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0083 | 4.0083 | 4.0083 | 0.0 | 71.41 Neigh | 0.94022 | 0.94022 | 0.94022 | 0.0 | 16.75 Comm | 0.22545 | 0.22545 | 0.22545 | 0.0 | 4.02 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.02 Other | | 0.4375 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 212 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508856 -326.19617 -326.19617 -233.86711 306.9037 76.999634 -1085.5047 -326.19617 0 1508900 -326.20312 -326.20312 -11.697999 107.0215 -46.261355 -95.854141 -326.20312 0 1509000 -326.20339 -326.20339 0.22258137 0.61041781 -0.27033497 0.32766127 -326.20339 0 1509100 -326.2034 -326.2034 -1.6477087 -3.0096159 0.35696825 -2.2904784 -326.2034 0 1509200 -326.2034 -326.2034 -0.21604897 -0.96043817 0.67862875 -0.3663375 -326.2034 0 1509300 -326.2034 -326.2034 0.50582178 0.67879371 -0.28813773 1.1268094 -326.2034 0 1509400 -326.2034 -326.2034 0.45929702 0.096854564 0.84813382 0.43290269 -326.2034 0 1509500 -326.2034 -326.2034 0.023823247 0.059439644 -0.043681376 0.055711472 -326.2034 0 1509600 -326.2034 -326.2034 0.00030872734 -0.0010705092 0.0063988424 -0.0044021512 -326.2034 0 1509624 -326.2034 -326.2034 0.00970275 0.022637821 0.022322109 -0.01585168 -326.2034 0 Loop time of 7.07302 on 1 procs for 768 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 = -326.196172657 -326.203396756 -326.203396756 Force two-norm initial, final = 1.4589 4.73211e-05 Force max component initial, final = 1.35576 2.82589e-05 Final line search alpha, max atom move = 1 2.82589e-05 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.769 | 5.769 | 5.769 | 0.0 | 81.56 Neigh | 0.39677 | 0.39677 | 0.39677 | 0.0 | 5.61 Comm | 0.26071 | 0.26071 | 0.26071 | 0.0 | 3.69 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0016444 | 0.0016444 | 0.0016444 | 0.0 | 0.02 Other | | 0.6446 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509624 -326.35992 -326.35992 -238.30177 339.00373 107.70834 -1161.6174 -326.35992 0 1509700 -326.36838 -326.36838 3.8058304 -41.205929 17.170988 35.452433 -326.36838 0 1509800 -326.36846 -326.36846 -0.4480012 -0.18450112 -1.3446649 0.18516242 -326.36846 0 1509900 -326.36846 -326.36846 -0.85767918 -1.8373 -0.91735199 0.18161446 -326.36846 0 1510000 -326.36846 -326.36846 0.039000116 -0.020320812 0.0818566 0.055464562 -326.36846 0 1510100 -326.36846 -326.36846 0.0013161387 0.0029710023 0.0018302651 -0.00085285146 -326.36846 0 1510200 -326.36846 -326.36846 -0.0015986895 -0.0027082325 -0.00106121 -0.0010266259 -326.36846 0 1510300 -326.36846 -326.36846 -1.8757979e-06 -1.8123532e-07 -1.7715798e-06 -3.6745787e-06 -326.36846 0 1510400 -326.36846 -326.36846 6.0413747e-08 -3.733733e-07 -2.6712188e-07 8.2173642e-07 -326.36846 0 1510465 -326.36846 -326.36846 -1.0035565e-08 -3.6689383e-08 3.5650016e-08 -2.9067327e-08 -326.36846 0 Loop time of 7.69133 on 1 procs for 841 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 = -326.359920475 -326.368457645 -326.368457645 Force two-norm initial, final = 1.56789 7.5111e-11 Force max component initial, final = 1.45034 4.57824e-11 Final line search alpha, max atom move = 1 4.57824e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1781 | 6.1781 | 6.1781 | 0.0 | 80.33 Neigh | 0.42389 | 0.42389 | 0.42389 | 0.0 | 5.51 Comm | 0.33212 | 0.33212 | 0.33212 | 0.0 | 4.32 Output | 0.020717 | 0.020717 | 0.020717 | 0.0 | 0.27 Modify | 0.022269 | 0.022269 | 0.022269 | 0.0 | 0.29 Other | | 0.7142 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510465 -326.53379 -326.53379 -267.37447 281.06666 127.53962 -1210.7297 -326.53379 0 1510500 -326.54265 -326.54265 45.117878 29.197844 110.96947 -4.8136839 -326.54265 0 1510600 -326.54334 -326.54334 1.3200328 -0.50321752 2.6648819 1.7984342 -326.54334 0 1510700 -326.54335 -326.54335 -0.20186181 -0.017810527 -0.8386491 0.25087419 -326.54335 0 1510800 -326.54335 -326.54335 -0.0046458631 -0.95428178 0.37305447 0.56728972 -326.54335 0 1510900 -326.54335 -326.54335 0.034380319 0.015845807 0.053350955 0.033944193 -326.54335 0 1511000 -326.54335 -326.54335 0.0034518159 0.021242357 -0.014417444 0.0035305348 -326.54335 0 1511010 -326.54335 -326.54335 0.0018627918 -0.0085693359 0.0068888833 0.0072688279 -326.54335 0 Loop time of 5.17622 on 1 procs for 545 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 = -326.533785004 -326.5433475 -326.5433475 Force two-norm initial, final = 1.61489 1.65944e-05 Force max component initial, final = 1.51115 1.06894e-05 Final line search alpha, max atom move = 1 1.06894e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9949 | 3.9949 | 3.9949 | 0.0 | 77.18 Neigh | 0.45511 | 0.45511 | 0.45511 | 0.0 | 8.79 Comm | 0.13409 | 0.13409 | 0.13409 | 0.0 | 2.59 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.02 Other | | 0.5907 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 97 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511010 -326.7108 -326.7108 -318.26306 153.7502 153.55403 -1262.0934 -326.7108 0 1511100 -326.72122 -326.72122 -6.8859847 -46.292493 13.327083 12.307456 -326.72122 0 1511200 -326.72131 -326.72131 -0.041056659 2.28196 0.065716242 -2.4708462 -326.72131 0 1511300 -326.72131 -326.72131 -0.42735375 -1.0766709 -2.5486741 2.3432838 -326.72131 0 1511400 -326.72132 -326.72132 -0.62890119 -1.8467309 0.067288274 -0.107261 -326.72132 0 1511500 -326.72132 -326.72132 0.68700249 0.72324948 -0.10538402 1.443142 -326.72132 0 1511600 -326.72132 -326.72132 -0.141262 -0.019829313 -0.29078031 -0.11317637 -326.72132 0 1511700 -326.72132 -326.72132 -0.051127901 -0.094562369 -0.078467054 0.01964572 -326.72132 0 1511800 -326.72132 -326.72132 -0.00011268029 -0.0004235336 -0.0005041871 0.00058967983 -326.72132 0 1511869 -326.72132 -326.72132 -0.00010904651 -0.00016081848 -0.00011964943 -4.6671625e-05 -326.72132 0 Loop time of 7.90348 on 1 procs for 859 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 = -326.710802506 -326.721315791 -326.721315791 Force two-norm initial, final = 1.6547 3.2684e-07 Force max component initial, final = 1.5747 2.00533e-07 Final line search alpha, max atom move = 1 2.00533e-07 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.176 | 6.176 | 6.176 | 0.0 | 78.14 Neigh | 0.56247 | 0.56247 | 0.56247 | 0.0 | 7.12 Comm | 0.39042 | 0.39042 | 0.39042 | 0.0 | 4.94 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0027149 | 0.0027149 | 0.0027149 | 0.0 | 0.03 Other | | 0.7716 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511869 -326.88575 -326.88575 -327.52012 39.365332 197.48924 -1219.4149 -326.88575 0 1511900 -326.89455 -326.89455 38.594912 61.033141 3.2343177 51.517277 -326.89455 0 1512000 -326.89569 -326.89569 10.583944 10.549992 8.7911897 12.41065 -326.89569 0 1512100 -326.89577 -326.89577 -1.589408 0.9925724 -4.261513 -1.4992834 -326.89577 0 1512200 -326.89577 -326.89577 0.58640924 0.81494052 0.70664608 0.23764113 -326.89577 0 1512300 -326.89577 -326.89577 0.070392295 0.2302004 -0.090609979 0.071586463 -326.89577 0 1512395 -326.89577 -326.89577 -0.013217891 -0.025769761 0.0067661761 -0.020650089 -326.89577 0 Loop time of 5.06648 on 1 procs for 526 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 = -326.885746844 -326.895768031 -326.895768031 Force two-norm initial, final = 1.59723 4.45314e-05 Force max component initial, final = 1.52079 3.21219e-05 Final line search alpha, max atom move = 1 3.21219e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9731 | 3.9731 | 3.9731 | 0.0 | 78.42 Neigh | 0.50142 | 0.50142 | 0.50142 | 0.0 | 9.90 Comm | 0.13124 | 0.13124 | 0.13124 | 0.0 | 2.59 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.02 Other | | 0.4595 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512395 -327.04961 -327.04961 -308.61648 -101.84981 248.18776 -1072.1874 -327.04961 0 1512400 -327.05484 -327.05484 -183.65992 -222.22264 -69.716762 -259.04034 -327.05484 0 1512500 -327.05753 -327.05753 14.081137 5.9662772 28.629673 7.6474604 -327.05753 0 1512600 -327.05762 -327.05762 -5.189764 -4.6707155 -3.3156469 -7.5829297 -327.05762 0 1512700 -327.05762 -327.05762 -0.4849368 -1.8188641 -0.20787699 0.57193073 -327.05762 0 1512800 -327.05762 -327.05762 0.15037995 0.10072666 0.34466091 0.0057522743 -327.05762 0 1512900 -327.05762 -327.05762 0.036270624 0.067911431 0.046550583 -0.005650141 -327.05762 0 1513000 -327.05762 -327.05762 0.19233652 0.17977898 0.28548818 0.1117424 -327.05762 0 1513100 -327.05762 -327.05762 -0.00013553001 0.00151569 -0.00079290103 -0.001129379 -327.05762 0 1513200 -327.05762 -327.05762 0.0034862689 0.0022006548 0.0053766207 0.0028815312 -327.05762 0 1513271 -327.05762 -327.05762 -1.5221745e-05 -6.3470439e-06 -1.7297511e-05 -2.2020681e-05 -327.05762 0 Loop time of 8.34197 on 1 procs for 876 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 = -327.049614782 -327.057624197 -327.057624197 Force two-norm initial, final = 1.43008 5.7451e-08 Force max component initial, final = 1.33661 2.74558e-08 Final line search alpha, max atom move = 1 2.74558e-08 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6795 | 6.6795 | 6.6795 | 0.0 | 80.07 Neigh | 0.64084 | 0.64084 | 0.64084 | 0.0 | 7.68 Comm | 0.28597 | 0.28597 | 0.28597 | 0.0 | 3.43 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.00 Modify | 0.022975 | 0.022975 | 0.022975 | 0.0 | 0.28 Other | | 0.7123 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 160 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513271 -327.1874 -327.1874 -215.57161 -88.33496 311.52188 -869.90175 -327.1874 0 1513300 -327.19232 -327.19232 -64.497992 28.827832 -183.84912 -38.472691 -327.19232 0 1513400 -327.19281 -327.19281 -2.5617039 -3.7654406 -0.28774515 -3.6319259 -327.19281 0 1513500 -327.19282 -327.19282 0.41434856 -0.97949524 1.0241777 1.1983633 -327.19282 0 1513600 -327.19282 -327.19282 0.097026858 0.66315713 -0.85832107 0.48624451 -327.19282 0 1513700 -327.19282 -327.19282 0.19788492 -0.7372123 0.59795208 0.73291499 -327.19282 0 1513789 -327.19282 -327.19282 -0.034966815 0.012393529 -0.095782997 -0.021510976 -327.19282 0 Loop time of 4.86274 on 1 procs for 518 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 = -327.187402563 -327.1928176 -327.1928176 Force two-norm initial, final = 1.19882 0.000124714 Force max component initial, final = 1.08406 0.000119314 Final line search alpha, max atom move = 1 0.000119314 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9636 | 3.9636 | 3.9636 | 0.0 | 81.51 Neigh | 0.33459 | 0.33459 | 0.33459 | 0.0 | 6.88 Comm | 0.14958 | 0.14958 | 0.14958 | 0.0 | 3.08 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.021505 | 0.021505 | 0.021505 | 0.0 | 0.44 Other | | 0.3933 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 74 Dangerous builds = 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 : 1513789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513789 -327.28887 -327.28887 -158.23342 -205.30522 366.11987 -635.51492 -327.28887 0 1513800 -327.29123 -327.29123 71.619906 266.04044 20.68177 -71.86249 -327.29123 0 1513900 -327.29185 -327.29185 -10.789093 -3.8462659 -14.302636 -14.218377 -327.29185 0 1514000 -327.29187 -327.29187 0.20143811 0.30169879 2.0936 -1.7909845 -327.29187 0 1514100 -327.29187 -327.29187 -0.27260127 1.1312953 0.85224047 -2.8013395 -327.29187 0 1514200 -327.29187 -327.29187 -0.016238855 0.0070395979 -0.045118621 -0.010637541 -327.29187 0 1514300 -327.29187 -327.29187 -0.0017422446 2.7701364e-05 -0.0024748807 -0.0027795545 -327.29187 0 1514400 -327.29187 -327.29187 -0.00010612381 2.3337344e-05 -0.00020622809 -0.0001354807 -327.29187 0 1514405 -327.29187 -327.29187 1.1401823e-05 -5.2659089e-06 5.8368473e-06 3.3634531e-05 -327.29187 0 Loop time of 5.80715 on 1 procs for 616 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 = -327.288868369 -327.291866509 -327.291866509 Force two-norm initial, final = 0.977127 5.85622e-08 Force max component initial, final = 0.791785 4.19114e-08 Final line search alpha, max atom move = 1 4.19114e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5468 | 4.5468 | 4.5468 | 0.0 | 78.30 Neigh | 0.53965 | 0.53965 | 0.53965 | 0.0 | 9.29 Comm | 0.18551 | 0.18551 | 0.18551 | 0.0 | 3.19 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0012758 | 0.0012758 | 0.0012758 | 0.0 | 0.02 Other | | 0.5337 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514405 -327.34927 -327.34927 -77.093989 -273.42423 412.24527 -370.10301 -327.34927 0 1514500 -327.3504 -327.3504 -18.409615 -33.903209 -25.404967 4.0793296 -327.3504 0 1514600 -327.35041 -327.35041 1.1131768 0.83806445 1.1059199 1.3955462 -327.35041 0 1514700 -327.35041 -327.35041 1.0725716 1.0465584 1.2971936 0.87396276 -327.35041 0 1514800 -327.35041 -327.35041 -0.43125819 -0.49895228 -0.44681497 -0.34800733 -327.35041 0 1514900 -327.35041 -327.35041 -0.0015654888 -0.0038150028 0.013736301 -0.014617765 -327.35041 0 1515000 -327.35041 -327.35041 -0.00078116485 0.0013775418 -0.00027116295 -0.0034498734 -327.35041 0 1515009 -327.35041 -327.35041 7.6882694e-05 -0.00042816585 0.0011067066 -0.00044789262 -327.35041 0 Loop time of 5.56601 on 1 procs for 604 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 = -327.349270687 -327.350411221 -327.350411221 Force two-norm initial, final = 0.782044 1.62272e-06 Force max component initial, final = 0.513529 1.37809e-06 Final line search alpha, max atom move = 1 1.37809e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5342 | 4.5342 | 4.5342 | 0.0 | 81.46 Neigh | 0.35276 | 0.35276 | 0.35276 | 0.0 | 6.34 Comm | 0.15501 | 0.15501 | 0.15501 | 0.0 | 2.78 Output | 0.020673 | 0.020673 | 0.020673 | 0.0 | 0.37 Modify | 0.021574 | 0.021574 | 0.021574 | 0.0 | 0.39 Other | | 0.4818 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515009 -327.36959 -327.36959 -14.782311 -370.47574 442.29994 -116.17113 -327.36959 0 1515100 -327.36986 -327.36986 2.5645614 4.5397998 0.67563081 2.4782537 -327.36986 0 1515200 -327.36987 -327.36987 -0.14570095 -1.7387819 -0.51587782 1.8175569 -327.36987 0 1515300 -327.36987 -327.36987 1.1114075 2.5459767 0.16170724 0.62653857 -327.36987 0 1515400 -327.36987 -327.36987 0.028699901 0.035536088 0.053297701 -0.0027340856 -327.36987 0 1515500 -327.36987 -327.36987 0.00078427444 0.0099462449 -0.0036153547 -0.0039780669 -327.36987 0 1515600 -327.36987 -327.36987 2.3873303e-05 2.2072059e-05 1.8499637e-05 3.1048211e-05 -327.36987 0 1515693 -327.36987 -327.36987 -1.0065905e-08 -6.9085286e-09 -4.0461019e-08 1.7171832e-08 -327.36987 0 Loop time of 6.07765 on 1 procs for 684 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 = -327.369588897 -327.369869895 -327.369869895 Force two-norm initial, final = 0.734692 1.36067e-10 Force max component initial, final = 0.550924 5.03805e-11 Final line search alpha, max atom move = 1 5.03805e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1809 | 5.1809 | 5.1809 | 0.0 | 85.24 Neigh | 0.11951 | 0.11951 | 0.11951 | 0.0 | 1.97 Comm | 0.173 | 0.173 | 0.173 | 0.0 | 2.85 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0018845 | 0.0018845 | 0.0018845 | 0.0 | 0.03 Other | | 0.6022 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515693 -327.35484 -327.35484 -9.4949391 -497.10389 382.34848 86.270598 -327.35484 0 1515700 -327.35507 -327.35507 1.4763608 2.6270555 -1.8113658 3.6133926 -327.35507 0 1515800 -327.3551 -327.3551 1.0070694 -0.83335094 -0.28358483 4.1381439 -327.3551 0 1515900 -327.3551 -327.3551 0.11896139 -0.96041845 0.61772867 0.69957395 -327.3551 0 1516000 -327.3551 -327.3551 -0.46368552 -0.063581077 -0.84688496 -0.48059052 -327.3551 0 1516100 -327.3551 -327.3551 0.21348532 0.57803744 0.15864786 -0.096229336 -327.3551 0 1516200 -327.3551 -327.3551 0.011703554 0.021078471 0.0032475833 0.010784607 -327.3551 0 1516229 -327.3551 -327.3551 -0.00014704678 -0.00067361375 -0.00022992119 0.0004623946 -327.3551 0 Loop time of 4.78422 on 1 procs for 536 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 = -327.35483998 -327.355096643 -327.355096643 Force two-norm initial, final = 0.789413 1.91288e-06 Force max component initial, final = 0.619178 8.39327e-07 Final line search alpha, max atom move = 1 8.39327e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9957 | 3.9957 | 3.9957 | 0.0 | 83.52 Neigh | 0.11088 | 0.11088 | 0.11088 | 0.0 | 2.32 Comm | 0.1404 | 0.1404 | 0.1404 | 0.0 | 2.93 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.021554 | 0.021554 | 0.021554 | 0.0 | 0.45 Other | | 0.5155 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 24 Dangerous builds = 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 : 1516229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516229 -327.37443 -327.37443 2.3027763 22.074597 98.159869 -113.32614 -327.37443 0 1516300 -327.37453 -327.37453 4.1851726 2.4251792 5.4910383 4.6393003 -327.37453 0 1516400 -327.37453 -327.37453 -0.021877884 -0.028928517 0.17717738 -0.21388252 -327.37453 0 1516500 -327.37453 -327.37453 -0.16267689 0.15999487 -0.26596614 -0.3820594 -327.37453 0 1516600 -327.37453 -327.37453 -0.0014352888 0.0034511999 -0.009570417 0.0018133506 -327.37453 0 1516700 -327.37453 -327.37453 -2.2587921e-06 -0.00028952477 -0.00072952507 0.0010122735 -327.37453 0 1516746 -327.37453 -327.37453 -6.7947523e-05 -9.9121392e-05 -7.3320057e-05 -3.140112e-05 -327.37453 0 Loop time of 4.62054 on 1 procs for 517 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 = -327.374433301 -327.374530768 -327.374530768 Force two-norm initial, final = 0.193344 1.68801e-07 Force max component initial, final = 0.141154 1.23462e-07 Final line search alpha, max atom move = 1 1.23462e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7312 | 3.7312 | 3.7312 | 0.0 | 80.75 Neigh | 0.18177 | 0.18177 | 0.18177 | 0.0 | 3.93 Comm | 0.14191 | 0.14191 | 0.14191 | 0.0 | 3.07 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.00 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.02 Other | | 0.5643 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 30 Dangerous builds = 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 : 1516746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516746 -327.3364 -327.3364 29.351818 -521.18138 379.50894 229.7279 -327.3364 0 1516800 -327.33695 -327.33695 -2.0551947 -5.6780775 1.2441176 -1.7316243 -327.33695 0 1516900 -327.33696 -327.33696 0.28673749 -0.35600333 0.88532672 0.33088909 -327.33696 0 1517000 -327.33696 -327.33696 0.29232318 -0.11532838 -0.38615849 1.3784564 -327.33696 0 1517100 -327.33696 -327.33696 -0.12081118 -0.10723789 -0.051981221 -0.20321444 -327.33696 0 1517200 -327.33696 -327.33696 -0.0089522524 -0.057441522 -0.0058827076 0.036467473 -327.33696 0 1517300 -327.33696 -327.33696 -0.018813465 -0.017528935 -0.046095599 0.0071841399 -327.33696 0 1517400 -327.33696 -327.33696 -0.0002364161 -0.00068841059 -0.00097590396 0.00095506626 -327.33696 0 1517453 -327.33696 -327.33696 -0.00036734218 -0.00034156836 -0.00039035034 -0.00037010783 -327.33696 0 Loop time of 6.29006 on 1 procs for 707 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.33639845 -327.336963262 -327.336963262 Force two-norm initial, final = 0.856806 2.42047e-06 Force max component initial, final = 0.649163 5.27965e-07 Final line search alpha, max atom move = 1 5.27965e-07 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4849 | 5.4849 | 5.4849 | 0.0 | 87.20 Neigh | 0.12815 | 0.12815 | 0.12815 | 0.0 | 2.04 Comm | 0.22859 | 0.22859 | 0.22859 | 0.0 | 3.63 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.00 Modify | 0.021791 | 0.021791 | 0.021791 | 0.0 | 0.35 Other | | 0.4264 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 41 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 : 1517453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517453 -327.28271 -327.28271 90.513531 -485.66684 412.50483 344.7026 -327.28271 0 1517500 -327.28366 -327.28366 -22.114797 16.877161 -36.378243 -46.843307 -327.28366 0 1517600 -327.2837 -327.2837 4.4782001 5.4592712 5.7818343 2.1934949 -327.2837 0 1517700 -327.2837 -327.2837 0.94890244 0.76497154 1.0734132 1.0083226 -327.2837 0 1517800 -327.2837 -327.2837 -0.019498115 -0.033697941 -0.14318127 0.11838487 -327.2837 0 1517900 -327.2837 -327.2837 0.093944362 0.10482582 0.029296227 0.14771104 -327.2837 0 1518000 -327.2837 -327.2837 -0.03003843 -0.01245645 -0.057114189 -0.020544652 -327.2837 0 Loop time of 5.00183 on 1 procs for 547 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.282706727 -327.283696695 -327.283696695 Force two-norm initial, final = 0.911265 7.76276e-05 Force max component initial, final = 0.604945 7.1128e-05 Final line search alpha, max atom move = 1 7.1128e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2841 | 4.2841 | 4.2841 | 0.0 | 85.65 Neigh | 0.21689 | 0.21689 | 0.21689 | 0.0 | 4.34 Comm | 0.19458 | 0.19458 | 0.19458 | 0.0 | 3.89 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.021533 | 0.021533 | 0.021533 | 0.0 | 0.43 Other | | 0.2845 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 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 : 1518000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518000 -327.22305 -327.22305 85.246085 -448.61391 325.96179 378.39038 -327.22305 0 1518100 -327.22414 -327.22414 -1.0364433 -1.0504813 -1.6720064 -0.38684214 -327.22414 0 1518200 -327.22414 -327.22414 -0.26877976 0.92598275 -1.0532797 -0.67904233 -327.22414 0 1518300 -327.22414 -327.22414 0.06102497 0.17082711 -0.070371043 0.082618844 -327.22414 0 1518392 -327.22414 -327.22414 -0.025092373 -0.028303244 -0.020080219 -0.026893656 -327.22414 0 Loop time of 3.72343 on 1 procs for 392 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 = -327.22304748 -327.224137246 -327.224137246 Force two-norm initial, final = 0.847615 6.43696e-05 Force max component initial, final = 0.558841 3.52713e-05 Final line search alpha, max atom move = 1 3.52713e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0711 | 3.0711 | 3.0711 | 0.0 | 82.48 Neigh | 0.25786 | 0.25786 | 0.25786 | 0.0 | 6.93 Comm | 0.084408 | 0.084408 | 0.084408 | 0.0 | 2.27 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.00 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.02 Other | | 0.3091 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518392 -327.16606 -327.16606 81.913185 -378.08486 261.24378 362.58063 -327.16606 0 1518400 -327.16679 -327.16679 29.529523 189.68685 -135.67087 34.572591 -327.16679 0 1518500 -327.16702 -327.16702 -1.7320625 -5.4969061 0.088946336 0.21177232 -327.16702 0 1518600 -327.16702 -327.16702 0.67956389 0.90504073 1.0041239 0.12952701 -327.16702 0 1518700 -327.16702 -327.16702 0.27688963 1.0741525 -0.52224118 0.27875762 -327.16702 0 1518800 -327.16702 -327.16702 0.022039637 0.45122948 -0.4504968 0.065386226 -327.16702 0 1518898 -327.16702 -327.16702 0.043816787 0.074175992 0.043988649 0.013285721 -327.16702 0 Loop time of 4.68975 on 1 procs for 506 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 = -327.16606379 -327.167017546 -327.167017546 Force two-norm initial, final = 0.740994 0.000109248 Force max component initial, final = 0.471023 9.24397e-05 Final line search alpha, max atom move = 1 9.24397e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8276 | 3.8276 | 3.8276 | 0.0 | 81.62 Neigh | 0.22604 | 0.22604 | 0.22604 | 0.0 | 4.82 Comm | 0.24487 | 0.24487 | 0.24487 | 0.0 | 5.22 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.021494 | 0.021494 | 0.021494 | 0.0 | 0.46 Other | | 0.3695 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 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 : 1518898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518898 -327.11768 -327.11768 85.457572 -281.04111 227.52129 309.89254 -327.11768 0 1518900 -327.11778 -327.11778 23.763717 59.223142 27.118927 -15.050916 -327.11778 0 1519000 -327.11835 -327.11835 -3.1360394 -1.1483591 -6.5639314 -1.6958276 -327.11835 0 1519100 -327.11836 -327.11836 -0.042271078 0.15841035 -0.32724804 0.042024455 -327.11836 0 1519200 -327.11836 -327.11836 -0.061469193 0.1997455 -0.086634187 -0.2975189 -327.11836 0 1519300 -327.11836 -327.11836 -0.00069358442 -0.00097912023 -0.00049316182 -0.0006084712 -327.11836 0 1519400 -327.11836 -327.11836 -3.137675e-06 -1.715746e-05 -1.2856855e-05 2.060129e-05 -327.11836 0 1519500 -327.11836 -327.11836 -8.9651628e-08 -1.3652001e-07 -9.8121422e-08 -3.4313449e-08 -327.11836 0 1519577 -327.11836 -327.11836 1.5650193e-09 2.8366238e-09 8.8023546e-10 9.7819882e-10 -327.11836 0 Loop time of 6.04492 on 1 procs for 679 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 = -327.117678522 -327.118356848 -327.118356848 Force two-norm initial, final = 0.603679 6.10672e-12 Force max component initial, final = 0.3861 3.53515e-12 Final line search alpha, max atom move = 1 3.53515e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9389 | 4.9389 | 4.9389 | 0.0 | 81.70 Neigh | 0.18973 | 0.18973 | 0.18973 | 0.0 | 3.14 Comm | 0.25498 | 0.25498 | 0.25498 | 0.0 | 4.22 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.018219 | 0.018219 | 0.018219 | 0.0 | 0.30 Other | | 0.6428 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 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 : 1519577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519577 -327.08259 -327.08259 80.361927 -158.3668 173.28053 226.17205 -327.08259 0 1519600 -327.0829 -327.0829 10.835665 -2.7362356 -6.1919411 41.43517 -327.0829 0 1519700 -327.08294 -327.08294 -1.0765536 -1.9524508 2.5686759 -3.8458859 -327.08294 0 1519800 -327.08294 -327.08294 -0.14967315 -0.16096605 -0.19004379 -0.098009602 -327.08294 0 1519900 -327.08294 -327.08294 -0.061226788 -0.22638947 -0.078141276 0.12085038 -327.08294 0 1520000 -327.08294 -327.08294 -0.013039255 -0.036716254 -0.0075726621 0.0051711517 -327.08294 0 1520036 -327.08294 -327.08294 0.0045601109 -0.0085510811 0.0090159179 0.013215496 -327.08294 0 Loop time of 4.23465 on 1 procs for 459 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 = -327.082590683 -327.082940392 -327.082940392 Force two-norm initial, final = 0.413991 3.26091e-05 Force max component initial, final = 0.281816 1.64666e-05 Final line search alpha, max atom move = 1 1.64666e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5269 | 3.5269 | 3.5269 | 0.0 | 83.29 Neigh | 0.22833 | 0.22833 | 0.22833 | 0.0 | 5.39 Comm | 0.12248 | 0.12248 | 0.12248 | 0.0 | 2.89 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.02 Other | | 0.3558 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 48 Dangerous builds = 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 : 1520036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520036 -327.065 -327.065 100.83954 3.6659609 130.65576 168.1969 -327.065 0 1520100 -327.06514 -327.06514 -0.34004326 1.1868455 -0.005852473 -2.2011228 -327.06514 0 1520200 -327.06514 -327.06514 -0.17011878 -0.1411289 -0.484663 0.11543557 -327.06514 0 1520300 -327.06514 -327.06514 0.052506129 0.084289732 0.082631827 -0.0094031703 -327.06514 0 1520400 -327.06514 -327.06514 -0.00049994644 0.000711283 0.0026540839 -0.0048652062 -327.06514 0 1520410 -327.06514 -327.06514 0.012275592 0.031339501 0.0026798074 0.0028074666 -327.06514 0 Loop time of 3.4358 on 1 procs for 374 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 = -327.064996036 -327.065144269 -327.065144269 Force two-norm initial, final = 0.269517 4.10425e-05 Force max component initial, final = 0.209595 3.90576e-05 Final line search alpha, max atom move = 1 3.90576e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7472 | 2.7472 | 2.7472 | 0.0 | 79.96 Neigh | 0.26936 | 0.26936 | 0.26936 | 0.0 | 7.84 Comm | 0.082189 | 0.082189 | 0.082189 | 0.0 | 2.39 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.03 Other | | 0.3358 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 1520410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520410 -327.06698 -327.06698 49.379999 65.981823 7.9765168 74.181658 -327.06698 0 1520500 -327.067 -327.067 0.58618612 -0.17665968 -1.137764 3.072982 -327.067 0 1520600 -327.06701 -327.06701 0.024846459 0.44772409 -0.080161405 -0.29302331 -327.06701 0 1520700 -327.06701 -327.06701 0.071450471 -0.009070666 0.044222715 0.17919936 -327.06701 0 1520800 -327.06701 -327.06701 -2.6630184e-05 -0.00033921198 -0.0025700933 0.0028294147 -327.06701 0 1520900 -327.06701 -327.06701 -0.00020274646 -0.00028343859 -0.00013400573 -0.00019079507 -327.06701 0 1521000 -327.06701 -327.06701 3.2470131e-06 9.4930331e-06 -3.1611126e-06 3.4091188e-06 -327.06701 0 1521100 -327.06701 -327.06701 -4.7652943e-09 -1.0759251e-08 -6.0378269e-10 -2.9328489e-09 -327.06701 0 1521128 -327.06701 -327.06701 -5.2657311e-09 -2.3875659e-09 -2.2064299e-09 -1.1203197e-08 -327.06701 0 Loop time of 6.30704 on 1 procs for 718 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 = -327.066977875 -327.067005157 -327.067005157 Force two-norm initial, final = 0.125335 1.74251e-11 Force max component initial, final = 0.0924508 1.39625e-11 Final line search alpha, max atom move = 1 1.39625e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3962 | 5.3962 | 5.3962 | 0.0 | 85.56 Neigh | 0.09762 | 0.09762 | 0.09762 | 0.0 | 1.55 Comm | 0.22593 | 0.22593 | 0.22593 | 0.0 | 3.58 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0014679 | 0.0014679 | 0.0014679 | 0.0 | 0.02 Other | | 0.5855 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 1521128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521128 -327.08741 -327.08741 -33.693349 105.10569 -108.88896 -97.296783 -327.08741 0 1521200 -327.08754 -327.08754 -0.75172895 -0.75887204 -1.1608636 -0.33545121 -327.08754 0 1521300 -327.08755 -327.08755 -0.73601037 -0.68626223 -0.97524782 -0.54652107 -327.08755 0 1521400 -327.08755 -327.08755 0.1127 0.62005569 0.20869645 -0.49065213 -327.08755 0 1521500 -327.08755 -327.08755 0.54061059 1.5450729 0.40123818 -0.32447932 -327.08755 0 1521600 -327.08755 -327.08755 0.045061601 0.061815539 0.020874581 0.052494683 -327.08755 0 1521700 -327.08755 -327.08755 -0.00077334178 -0.00076026263 -0.00053486263 -0.0010249001 -327.08755 0 1521800 -327.08755 -327.08755 1.1258597e-05 1.1471433e-05 1.2109712e-05 1.0194647e-05 -327.08755 0 1521900 -327.08755 -327.08755 5.5791075e-08 6.1733849e-08 5.9159022e-08 4.6480354e-08 -327.08755 0 1521913 -327.08755 -327.08755 -4.5125933e-08 2.321965e-07 -2.0587688e-07 -1.6169742e-07 -327.08755 0 Loop time of 6.90665 on 1 procs for 785 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 = -327.087413889 -327.087546376 -327.087546376 Force two-norm initial, final = 0.230097 4.37734e-10 Force max component initial, final = 0.135712 2.89365e-10 Final line search alpha, max atom move = 1 2.89365e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8378 | 5.8378 | 5.8378 | 0.0 | 84.52 Neigh | 0.1619 | 0.1619 | 0.1619 | 0.0 | 2.34 Comm | 0.28775 | 0.28775 | 0.28775 | 0.0 | 4.17 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.018291 | 0.018291 | 0.018291 | 0.0 | 0.26 Other | | 0.6007 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 1521913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521913 -327.12335 -327.12335 -76.612623 189.76707 -181.15558 -238.44935 -327.12335 0 1522000 -327.12377 -327.12377 0.19864048 -0.99737207 5.5598358 -3.9665422 -327.12377 0 1522100 -327.12378 -327.12378 3.2217346 1.6372857 1.8947053 6.1332127 -327.12378 0 1522200 -327.12378 -327.12378 0.002139397 0.012628104 0.018986192 -0.025196105 -327.12378 0 1522300 -327.12378 -327.12378 0.00058186397 0.00051393602 0.00052032511 0.00071133079 -327.12378 0 1522323 -327.12378 -327.12378 -0.0018888864 -0.0013852645 -0.001482216 -0.0027991789 -327.12378 0 Loop time of 3.85943 on 1 procs for 410 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 = -327.123352536 -327.123777102 -327.123777102 Force two-norm initial, final = 0.450545 4.31505e-06 Force max component initial, final = 0.297177 3.4887e-06 Final line search alpha, max atom move = 1 3.4887e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0416 | 3.0416 | 3.0416 | 0.0 | 78.81 Neigh | 0.2421 | 0.2421 | 0.2421 | 0.0 | 6.27 Comm | 0.20695 | 0.20695 | 0.20695 | 0.0 | 5.36 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.00 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.02 Other | | 0.3678 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 1522323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522323 -327.17049 -327.17049 -77.153738 304.67741 -229.13356 -307.00507 -327.17049 0 1522400 -327.1712 -327.1712 -4.700657 -7.1291052 -4.6659227 -2.306943 -327.1712 0 1522500 -327.17122 -327.17122 1.5309647 3.5994746 0.11107873 0.88234086 -327.17122 0 1522600 -327.17122 -327.17122 1.0876445 0.18199991 1.1868972 1.8940366 -327.17122 0 1522700 -327.17122 -327.17122 -0.23925167 -0.20503597 -0.33210294 -0.1806161 -327.17122 0 1522800 -327.17122 -327.17122 0.0027223576 0.0024895539 0.010495586 -0.0048180675 -327.17122 0 1522900 -327.17122 -327.17122 4.690709e-05 2.4532459e-05 5.8576331e-05 5.7612479e-05 -327.17122 0 1523000 -327.17122 -327.17122 8.7053163e-07 -5.7735123e-06 2.5157841e-06 5.8693232e-06 -327.17122 0 1523090 -327.17122 -327.17122 -5.8104956e-08 -8.111461e-08 -4.5486254e-08 -4.7714006e-08 -327.17122 0 Loop time of 6.92425 on 1 procs for 767 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 = -327.170488984 -327.17121795 -327.17121795 Force two-norm initial, final = 0.62057 1.35032e-10 Force max component initial, final = 0.382587 1.01056e-10 Final line search alpha, max atom move = 1 1.01056e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5162 | 5.5162 | 5.5162 | 0.0 | 79.66 Neigh | 0.38621 | 0.38621 | 0.38621 | 0.0 | 5.58 Comm | 0.39287 | 0.39287 | 0.39287 | 0.0 | 5.67 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.021926 | 0.021926 | 0.021926 | 0.0 | 0.32 Other | | 0.6068 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 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 : 1523090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523090 -327.22391 -327.22391 -52.334503 400.67409 -221.90413 -335.77348 -327.22391 0 1523100 -327.22464 -327.22464 -71.603321 -90.637063 -12.876939 -111.29596 -327.22464 0 1523200 -327.22481 -327.22481 0.97795784 -1.9997097 1.867691 3.0658922 -327.22481 0 1523300 -327.22481 -327.22481 -0.44436995 -0.83141331 -0.22699929 -0.27469725 -327.22481 0 1523400 -327.22481 -327.22481 0.09034485 0.014242861 0.13005841 0.12673327 -327.22481 0 1523500 -327.22481 -327.22481 -0.0033378618 0.047726453 -0.081096308 0.02335627 -327.22481 0 1523536 -327.22481 -327.22481 -0.015511555 -0.072090666 0.0064880581 0.019067942 -327.22481 0 Loop time of 4.2113 on 1 procs for 446 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 = -327.223908013 -327.224813231 -327.224813231 Force two-norm initial, final = 0.718775 9.55897e-05 Force max component initial, final = 0.499276 8.98029e-05 Final line search alpha, max atom move = 1 8.98029e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2937 | 3.2937 | 3.2937 | 0.0 | 78.21 Neigh | 0.33467 | 0.33467 | 0.33467 | 0.0 | 7.95 Comm | 0.1406 | 0.1406 | 0.1406 | 0.0 | 3.34 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.02 Other | | 0.4412 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 1523536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523536 -327.27722 -327.27722 -119.07886 426.19837 -390.852 -392.58295 -327.27722 0 1523600 -327.27835 -327.27835 -0.72670753 -2.0746838 2.0526042 -2.1580429 -327.27835 0 1523700 -327.27838 -327.27838 -0.26867762 0.85825076 2.7233297 -4.3876133 -327.27838 0 1523800 -327.27838 -327.27838 2.2937175 2.4159171 2.050784 2.4144514 -327.27838 0 1523900 -327.27838 -327.27838 0.28914673 -2.0613307 -0.86295127 3.7917221 -327.27838 0 1524000 -327.27838 -327.27838 -0.14248541 -0.079484506 -0.14934407 -0.19862765 -327.27838 0 1524100 -327.27838 -327.27838 -0.0010698309 -0.005360825 -0.0025875412 0.0047388736 -327.27838 0 1524200 -327.27838 -327.27838 -5.4712321e-05 4.2161905e-05 0.00015565024 -0.0003619491 -327.27838 0 1524300 -327.27838 -327.27838 4.3335081e-06 -5.068714e-07 3.3324787e-07 1.3174148e-05 -327.27838 0 1524400 -327.27838 -327.27838 4.3362434e-08 6.7732389e-08 -5.7990951e-10 6.2934824e-08 -327.27838 0 1524457 -327.27838 -327.27838 1.0618103e-10 -1.5322584e-09 -8.6422234e-10 2.7150238e-09 -327.27838 0 Loop time of 8.26764 on 1 procs for 921 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.277220434 -327.278379905 -327.278379905 Force two-norm initial, final = 0.881263 4.91221e-12 Force max component initial, final = 0.531052 3.38321e-12 Final line search alpha, max atom move = 1 3.38321e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0227 | 7.0227 | 7.0227 | 0.0 | 84.94 Neigh | 0.22007 | 0.22007 | 0.22007 | 0.0 | 2.66 Comm | 0.30877 | 0.30877 | 0.30877 | 0.0 | 3.73 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0022836 | 0.0022836 | 0.0022836 | 0.0 | 0.03 Other | | 0.7135 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 1524457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524457 -327.32223 -327.32223 -155.19214 405.07206 -445.26356 -425.38492 -327.32223 0 1524500 -327.32326 -327.32326 -2.6525377 20.702876 38.39023 -67.050719 -327.32326 0 1524600 -327.32337 -327.32337 1.4469017 0.25478307 -0.38435389 4.4702759 -327.32337 0 1524700 -327.32337 -327.32337 0.046813397 0.85134889 -1.2530606 0.54215194 -327.32337 0 1524800 -327.32337 -327.32337 0.36706074 1.3082804 -0.045213492 -0.1618847 -327.32337 0 1524900 -327.32337 -327.32337 0.0075653241 0.0045170337 0.0085422771 0.0096366616 -327.32337 0 1524966 -327.32337 -327.32337 0.00044119812 0.00098693761 0.00047463295 -0.00013797621 -327.32337 0 Loop time of 4.99917 on 1 procs for 509 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 = -327.322228787 -327.323367156 -327.323367156 Force two-norm initial, final = 0.926386 1.38279e-06 Force max component initial, final = 0.55474 1.229e-06 Final line search alpha, max atom move = 1 1.229e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9711 | 3.9711 | 3.9711 | 0.0 | 79.44 Neigh | 0.52017 | 0.52017 | 0.52017 | 0.0 | 10.41 Comm | 0.12557 | 0.12557 | 0.12557 | 0.0 | 2.51 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.02 Other | | 0.3811 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19562 ave 19562 max 19562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19562 Ave neighs/atom = 168.638 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524966 -327.35073 -327.35073 -60.957674 482.26231 -445.82092 -219.31441 -327.35073 0 1525000 -327.35127 -327.35127 -6.720302 -4.0836356 4.8037489 -20.881019 -327.35127 0 1525100 -327.35131 -327.35131 -2.3498955 -3.2697681 -2.4831588 -1.2967597 -327.35131 0 1525200 -327.35132 -327.35132 -0.71903058 1.8577556 0.8322463 -4.8470937 -327.35132 0 1525300 -327.35132 -327.35132 -1.9148798 -2.1157901 -1.4785768 -2.1502724 -327.35132 0 1525400 -327.35132 -327.35132 0.017822494 0.10831634 0.074678197 -0.12952706 -327.35132 0 1525500 -327.35133 -327.35133 0.0014355351 0.025221946 -0.009780158 -0.011135183 -327.35133 0 1525534 -327.35133 -327.35133 0.00068046599 0.014434115 -0.0071539171 -0.0052387996 -327.35133 0 Loop time of 5.20662 on 1 procs for 568 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 = -327.350728709 -327.351325024 -327.351325024 Force two-norm initial, final = 0.865535 2.12045e-05 Force max component initial, final = 0.600743 1.79724e-05 Final line search alpha, max atom move = 1 1.79724e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.329 | 4.329 | 4.329 | 0.0 | 83.14 Neigh | 0.27358 | 0.27358 | 0.27358 | 0.0 | 5.25 Comm | 0.16628 | 0.16628 | 0.16628 | 0.0 | 3.19 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.02 Other | | 0.4363 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525534 -327.35143 -327.35143 -0.12115312 456.73132 -456.25494 -0.83983884 -327.35143 0 1525600 -327.35165 -327.35165 0.51043762 1.4155899 -0.75709103 0.87281394 -327.35165 0 1525700 -327.35165 -327.35165 1.1075717 0.54993922 1.3031448 1.4696312 -327.35165 0 1525800 -327.35165 -327.35165 -1.1440422 -0.32547737 -1.3823514 -1.7242979 -327.35165 0 1525900 -327.35165 -327.35165 -0.12837055 0.43974912 -0.36517665 -0.45968411 -327.35165 0 1526000 -327.35165 -327.35165 0.026778201 0.085207656 -0.20174778 0.19687473 -327.35165 0 1526100 -327.35165 -327.35165 0.084360823 0.064617499 -0.12192142 0.31038639 -327.35165 0 1526200 -327.35165 -327.35165 0.093355839 0.087702601 0.0094904033 0.18287451 -327.35165 0 1526247 -327.35165 -327.35165 -0.00060796105 -0.00074667041 -0.00047615003 -0.00060106271 -327.35165 0 Loop time of 6.33994 on 1 procs for 713 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 = -327.351425895 -327.351649263 -327.351649263 Force two-norm initial, final = 0.804432 2.92993e-06 Force max component initial, final = 0.568886 9.29701e-07 Final line search alpha, max atom move = 1 9.29701e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3178 | 5.3178 | 5.3178 | 0.0 | 83.88 Neigh | 0.14034 | 0.14034 | 0.14034 | 0.0 | 2.21 Comm | 0.21021 | 0.21021 | 0.21021 | 0.0 | 3.32 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0015056 | 0.0015056 | 0.0015056 | 0.0 | 0.02 Other | | 0.6698 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 25 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 : 1526247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526247 -327.31623 -327.31623 90.453287 366.4989 -409.26666 314.12763 -327.31623 0 1526300 -327.31697 -327.31697 3.5344216 3.398783 -0.6713621 7.8758438 -327.31697 0 1526400 -327.31701 -327.31701 2.2744604 -0.31595284 6.1516272 0.98770684 -327.31701 0 1526500 -327.31701 -327.31701 1.1100116 0.74329591 -0.4610913 3.0478303 -327.31701 0 1526600 -327.31701 -327.31701 0.20932572 -0.26454247 0.97706596 -0.084546344 -327.31701 0 1526700 -327.31701 -327.31701 -0.054808514 -0.076898717 -0.058271682 -0.029255143 -327.31701 0 1526733 -327.31701 -327.31701 -0.0068229779 -0.016666618 -0.014621064 0.010818748 -327.31701 0 Loop time of 4.71627 on 1 procs for 486 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 = -327.316230567 -327.317014999 -327.317014999 Force two-norm initial, final = 0.794496 3.99942e-05 Force max component initial, final = 0.509766 2.07557e-05 Final line search alpha, max atom move = 1 2.07557e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8198 | 3.8198 | 3.8198 | 0.0 | 80.99 Neigh | 0.30032 | 0.30032 | 0.30032 | 0.0 | 6.37 Comm | 0.22602 | 0.22602 | 0.22602 | 0.0 | 4.79 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.02 Other | | 0.3689 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526733 -327.24253 -327.24253 203.17424 321.75768 -343.65563 631.42067 -327.24253 0 1526800 -327.24487 -327.24487 0.97882185 -9.7257969 8.6497368 4.0125257 -327.24487 0 1526900 -327.24491 -327.24491 -0.73495547 -0.91660408 -1.0105272 -0.27773512 -327.24491 0 1527000 -327.24491 -327.24491 -0.13032041 0.66803633 -0.50157902 -0.55741854 -327.24491 0 1527100 -327.24491 -327.24491 -0.030320139 -0.017432891 -0.017940705 -0.055586821 -327.24491 0 1527170 -327.24491 -327.24491 -2.0425412e-05 -2.5806467e-05 -1.6332304e-05 -1.9137466e-05 -327.24491 0 Loop time of 4.10252 on 1 procs for 437 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 = -327.24253002 -327.244910596 -327.244910596 Force two-norm initial, final = 1.00128 6.32842e-08 Force max component initial, final = 0.786554 3.21479e-08 Final line search alpha, max atom move = 1 3.21479e-08 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3308 | 3.3308 | 3.3308 | 0.0 | 81.19 Neigh | 0.28559 | 0.28559 | 0.28559 | 0.0 | 6.96 Comm | 0.1017 | 0.1017 | 0.1017 | 0.0 | 2.48 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.02123 | 0.02123 | 0.02123 | 0.0 | 0.52 Other | | 0.363 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527170 -327.13018 -327.13018 218.11961 180.67378 -340.21723 813.90228 -327.13018 0 1527200 -327.13415 -327.13415 42.584955 28.654293 77.725157 21.375417 -327.13415 0 1527300 -327.13451 -327.13451 1.7280527 9.1441153 -2.8473242 -1.1126329 -327.13451 0 1527400 -327.13453 -327.13453 2.9219046 -4.0558322 6.386836 6.43471 -327.13453 0 1527500 -327.13453 -327.13453 -0.75372242 -1.1049746 -0.35113253 -0.80506014 -327.13453 0 1527600 -327.13453 -327.13453 0.0013147045 -0.0027297531 0.0064838494 0.00019001731 -327.13453 0 1527612 -327.13453 -327.13453 0.002735695 -0.020880533 0.028728849 0.00035876911 -327.13453 0 Loop time of 4.34594 on 1 procs for 442 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 = -327.13018052 -327.134526573 -327.134526573 Force two-norm initial, final = 1.15899 4.61696e-05 Force max component initial, final = 1.01407 3.58098e-05 Final line search alpha, max atom move = 1 3.58098e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4317 | 3.4317 | 3.4317 | 0.0 | 78.96 Neigh | 0.42992 | 0.42992 | 0.42992 | 0.0 | 9.89 Comm | 0.12919 | 0.12919 | 0.12919 | 0.0 | 2.97 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.03 Other | | 0.3538 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527612 -326.98487 -326.98487 242.67971 43.468201 -325.3945 1009.9654 -326.98487 0 1527700 -326.99154 -326.99154 17.474659 32.143153 -53.551363 73.832188 -326.99154 0 1527800 -326.99161 -326.99161 0.07485071 7.6849061 -1.5169613 -5.9433927 -326.99161 0 1527900 -326.99161 -326.99161 -0.099365253 -1.7689046 0.73039628 0.7404126 -326.99161 0 1528000 -326.99161 -326.99161 0.063260591 -0.51147505 0.37242147 0.32883535 -326.99161 0 1528078 -326.99161 -326.99161 0.027109251 0.010582003 0.052734784 0.018010965 -326.99161 0 Loop time of 4.73741 on 1 procs for 466 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.98487159 -326.991614922 -326.991614922 Force two-norm initial, final = 1.37483 7.07967e-05 Force max component initial, final = 1.25863 6.57456e-05 Final line search alpha, max atom move = 1 6.57456e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4343 | 3.4343 | 3.4343 | 0.0 | 72.49 Neigh | 0.66982 | 0.66982 | 0.66982 | 0.0 | 14.14 Comm | 0.16523 | 0.16523 | 0.16523 | 0.0 | 3.49 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.02 Other | | 0.467 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 131 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528078 -326.81742 -326.81742 335.77389 51.254206 -261.93306 1218.0005 -326.81742 0 1528100 -326.82586 -326.82586 17.744307 -46.348486 46.514152 53.067255 -326.82586 0 1528200 -326.8267 -326.8267 -11.241073 -35.46312 -0.45452197 2.1944226 -326.8267 0 1528300 -326.82679 -326.82679 -7.8267979 -11.170714 9.0590123 -21.368692 -326.82679 0 1528400 -326.82682 -326.82682 8.0497778 16.892565 0.95691026 6.2998582 -326.82682 0 1528500 -326.82683 -326.82683 -1.9966716 -2.6605618 -3.0560407 -0.27341225 -326.82683 0 1528600 -326.82683 -326.82683 -0.033435868 -0.18520666 -0.044709806 0.12960886 -326.82683 0 1528700 -326.82683 -326.82683 -0.0083045383 -0.014308079 -0.025970101 0.015364565 -326.82683 0 1528708 -326.82683 -326.82683 -0.0017991511 -0.0014791684 -0.0016748283 -0.0022434565 -326.82683 0 Loop time of 6.81287 on 1 procs for 630 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 = -326.817417951 -326.826833635 -326.826833635 Force two-norm initial, final = 1.61604 4.58702e-06 Force max component initial, final = 1.51826 2.79609e-06 Final line search alpha, max atom move = 1 2.79609e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7806 | 4.7806 | 4.7806 | 0.0 | 70.17 Neigh | 1.1337 | 1.1337 | 1.1337 | 0.0 | 16.64 Comm | 0.48313 | 0.48313 | 0.48313 | 0.0 | 7.09 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0013354 | 0.0013354 | 0.0013354 | 0.0 | 0.02 Other | | 0.4138 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 258 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528708 -326.64026 -326.64026 308.091 -176.68052 -214.29066 1315.2442 -326.64026 0 1528800 -326.65073 -326.65073 4.0816387 11.665812 -1.8062887 2.3853929 -326.65073 0 1528900 -326.65076 -326.65076 -0.31192866 -1.5230744 -0.19436232 0.78165078 -326.65076 0 1529000 -326.65076 -326.65076 0.81263052 0.52728631 1.2615388 0.64906645 -326.65076 0 1529100 -326.65076 -326.65076 0.030489022 0.96572349 0.2947401 -1.1689965 -326.65076 0 1529200 -326.65076 -326.65076 0.008467161 0.01648468 0.024179482 -0.015262679 -326.65076 0 1529300 -326.65076 -326.65076 -0.005007348 -0.0070644652 -0.0067098848 -0.0012476941 -326.65076 0 1529400 -326.65076 -326.65076 0.00031602211 0.00050008866 0.00011452147 0.00033345619 -326.65076 0 1529413 -326.65076 -326.65076 -2.7928791e-08 -2.15854e-07 2.3185419e-07 -9.9786559e-08 -326.65076 0 Loop time of 6.5571 on 1 procs for 705 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 = -326.64026212 -326.650762695 -326.650762695 Force two-norm initial, final = 1.74113 2.57973e-08 Force max component initial, final = 1.64009 4.59428e-09 Final line search alpha, max atom move = 1 4.59428e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2489 | 5.2489 | 5.2489 | 0.0 | 80.05 Neigh | 0.39489 | 0.39489 | 0.39489 | 0.0 | 6.02 Comm | 0.23791 | 0.23791 | 0.23791 | 0.0 | 3.63 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0015059 | 0.0015059 | 0.0015059 | 0.0 | 0.02 Other | | 0.6736 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529413 -326.46038 -326.46038 318.89076 -240.30362 -165.89183 1362.8677 -326.46038 0 1529500 -326.47122 -326.47122 -42.992348 -19.184529 -37.519616 -72.272899 -326.47122 0 1529600 -326.47127 -326.47127 -1.6810386 -0.98747164 -2.7648456 -1.2907984 -326.47127 0 1529700 -326.47127 -326.47127 -0.5270296 -0.23510755 -0.2561141 -1.0898671 -326.47127 0 1529800 -326.47127 -326.47127 0.14226047 -0.20294139 0.16702563 0.46269716 -326.47127 0 1529900 -326.47127 -326.47127 -0.21013723 -0.63538529 -0.35210964 0.35708324 -326.47127 0 1530000 -326.47127 -326.47127 -0.0015999285 -0.15593796 -0.07262556 0.22376373 -326.47127 0 1530100 -326.47127 -326.47127 0.0047406328 0.04048235 0.059554538 -0.08581499 -326.47127 0 1530197 -326.47127 -326.47127 -0.03483359 -0.0062857511 -0.020078094 -0.078136925 -326.47127 0 Loop time of 7.19291 on 1 procs for 784 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 = -326.460382071 -326.471268964 -326.471268964 Force two-norm initial, final = 1.80394 0.000101208 Force max component initial, final = 1.70006 9.74508e-05 Final line search alpha, max atom move = 1 9.74508e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8036 | 5.8036 | 5.8036 | 0.0 | 80.68 Neigh | 0.342 | 0.342 | 0.342 | 0.0 | 4.75 Comm | 0.2798 | 0.2798 | 0.2798 | 0.0 | 3.89 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.017904 | 0.017904 | 0.017904 | 0.0 | 0.25 Other | | 0.7493 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530197 -326.28695 -326.28695 262.06244 -385.5577 -151.80379 1323.5488 -326.28695 0 1530200 -326.29061 -326.29061 -299.48307 11.7038 -1756.3205 846.16751 -326.29061 0 1530300 -326.29697 -326.29697 9.6061147 -9.7240464 29.931503 8.6108875 -326.29697 0 1530400 -326.29702 -326.29702 1.5361453 0.224691 -5.0612394 9.4449842 -326.29702 0 1530500 -326.29702 -326.29702 0.38532676 -0.12410513 0.11265102 1.1674344 -326.29702 0 1530600 -326.29702 -326.29702 0.25197237 0.21538013 0.30652962 0.23400737 -326.29702 0 1530700 -326.29702 -326.29702 -0.00032790044 0.00011697221 0.00070624952 -0.001806923 -326.29702 0 1530800 -326.29702 -326.29702 -0.0003139165 4.8838729e-05 -0.0011340786 0.00014349035 -326.29702 0 1530804 -326.29702 -326.29702 0.0012917781 0.0010692657 0.00093289114 0.0018731774 -326.29702 0 Loop time of 5.83008 on 1 procs for 607 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 = -326.286945341 -326.297024141 -326.297024141 Force two-norm initial, final = 1.79093 2.93837e-06 Force max component initial, final = 1.65163 2.33709e-06 Final line search alpha, max atom move = 1 2.33709e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8704 | 4.8704 | 4.8704 | 0.0 | 83.54 Neigh | 0.42232 | 0.42232 | 0.42232 | 0.0 | 7.24 Comm | 0.25411 | 0.25411 | 0.25411 | 0.0 | 4.36 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.0012953 | 0.0012953 | 0.0012953 | 0.0 | 0.02 Other | | 0.2817 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530804 -326.12767 -326.12767 205.5841 -438.87482 -139.86394 1195.4911 -326.12767 0 1530900 -326.13595 -326.13595 -10.372577 -7.1047813 -17.759419 -6.2535317 -326.13595 0 1531000 -326.13598 -326.13598 -0.35611464 -0.2023951 -0.65019932 -0.21574948 -326.13598 0 1531100 -326.13599 -326.13599 0.021249418 -1.324153 0.54428132 0.84361996 -326.13599 0 1531200 -326.13599 -326.13599 -0.26755951 -0.98258302 -1.1024539 1.2823584 -326.13599 0 1531300 -326.13599 -326.13599 -0.0071751469 -0.0054148622 0.0099640701 -0.026074649 -326.13599 0 1531306 -326.13599 -326.13599 -0.010224262 -0.0090574271 -0.0087126425 -0.012902717 -326.13599 0 Loop time of 4.86522 on 1 procs for 502 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 = -326.127672165 -326.135986317 -326.135986317 Force two-norm initial, final = 1.65456 2.75174e-05 Force max component initial, final = 1.49237 1.61036e-05 Final line search alpha, max atom move = 1 1.61036e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8127 | 3.8127 | 3.8127 | 0.0 | 78.37 Neigh | 0.36978 | 0.36978 | 0.36978 | 0.0 | 7.60 Comm | 0.2069 | 0.2069 | 0.2069 | 0.0 | 4.25 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.02 Other | | 0.4746 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531306 -325.98525 -325.98525 193.08166 -360.22503 -108.19593 1047.6659 -325.98525 0 1531400 -325.99212 -325.99212 3.8688202 -36.707366 56.779264 -8.4654372 -325.99212 0 1531500 -325.99217 -325.99217 0.60083661 0.38993014 0.039520197 1.3730595 -325.99217 0 1531600 -325.99217 -325.99217 -0.098599471 -0.11114792 -0.14184038 -0.042810113 -325.99217 0 1531700 -325.99217 -325.99217 -0.0047154984 0.13811103 -0.12464383 -0.027613693 -325.99217 0 1531800 -325.99217 -325.99217 5.3036163e-05 6.6960169e-05 3.6443123e-05 5.5705198e-05 -325.99217 0 1531837 -325.99217 -325.99217 0.00031075995 0.00061818502 -0.00030853253 0.00062262736 -325.99217 0 Loop time of 5.16085 on 1 procs for 531 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.985249447 -325.992167672 -325.992167672 Force two-norm initial, final = 1.44168 1.17297e-06 Force max component initial, final = 1.3082 7.77382e-07 Final line search alpha, max atom move = 1 7.77382e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9632 | 3.9632 | 3.9632 | 0.0 | 76.79 Neigh | 0.49319 | 0.49319 | 0.49319 | 0.0 | 9.56 Comm | 0.17181 | 0.17181 | 0.17181 | 0.0 | 3.33 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.02 Other | | 0.5313 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531837 -325.86382 -325.86382 156.36586 -334.32587 -90.113528 893.53698 -325.86382 0 1531900 -325.86851 -325.86851 9.2746234 7.5527263 15.059183 5.2119607 -325.86851 0 1532000 -325.86864 -325.86864 -1.6549568 -3.2370701 -0.83026516 -0.89753519 -325.86864 0 1532100 -325.86864 -325.86864 -1.1570594 -2.4617318 -1.2334963 0.22404998 -325.86864 0 1532200 -325.86865 -325.86865 0.28339797 0.31865606 0.49724217 0.034295691 -325.86865 0 1532300 -325.86865 -325.86865 0.056877624 -0.0051054173 -0.13514739 0.31088568 -325.86865 0 1532400 -325.86865 -325.86865 -0.11272378 -0.10707918 0.051994421 -0.28308657 -325.86865 0 1532500 -325.86865 -325.86865 0.054189328 0.054483369 0.084605515 0.023479101 -325.86865 0 1532600 -325.86865 -325.86865 -0.026929621 0.065687123 -0.17854653 0.032070545 -325.86865 0 1532700 -325.86865 -325.86865 1.7444546e-05 -0.00055691942 -0.0011707256 0.0017799786 -325.86865 0 1532800 -325.86865 -325.86865 -2.7348586e-07 -1.3219186e-05 -2.2206376e-06 1.4619366e-05 -325.86865 0 1532889 -325.86865 -325.86865 -1.6636593e-08 -1.8226997e-07 -1.1340247e-07 2.4576266e-07 -325.86865 0 Loop time of 9.49939 on 1 procs for 1052 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 = -325.863820881 -325.868647529 -325.868647529 Force two-norm initial, final = 1.24121 5.96498e-10 Force max component initial, final = 1.11612 3.06948e-10 Final line search alpha, max atom move = 1 3.06948e-10 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8757 | 7.8757 | 7.8757 | 0.0 | 82.91 Neigh | 0.33486 | 0.33486 | 0.33486 | 0.0 | 3.53 Comm | 0.40029 | 0.40029 | 0.40029 | 0.0 | 4.21 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.00 Modify | 0.019435 | 0.019435 | 0.019435 | 0.0 | 0.20 Other | | 0.8687 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532889 -325.76371 -325.76371 150.62866 -264.56694 -59.565535 776.01847 -325.76371 0 1532900 -325.76653 -325.76653 -12.652282 -18.908686 -48.416542 29.368382 -325.76653 0 1533000 -325.76715 -325.76715 -1.4546296 -0.53560743 -2.2125152 -1.6157663 -325.76715 0 1533100 -325.76716 -325.76716 -0.38041065 -1.1981269 -0.15484483 0.2117398 -325.76716 0 1533200 -325.76716 -325.76716 -0.72742999 -0.62634737 0.99030524 -2.5462478 -325.76716 0 1533300 -325.76716 -325.76716 -0.015457293 -0.050280841 -0.035731228 0.039640191 -325.76716 0 1533394 -325.76716 -325.76716 0.016510619 0.010240813 0.0076623844 0.031628659 -325.76716 0 Loop time of 4.80479 on 1 procs for 505 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 = -325.763705898 -325.767161007 -325.767161007 Force two-norm initial, final = 1.06301 4.34874e-05 Force max component initial, final = 0.96955 3.95135e-05 Final line search alpha, max atom move = 1 3.95135e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8713 | 3.8713 | 3.8713 | 0.0 | 80.57 Neigh | 0.39109 | 0.39109 | 0.39109 | 0.0 | 8.14 Comm | 0.092153 | 0.092153 | 0.092153 | 0.0 | 1.92 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.02 Other | | 0.449 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533394 -325.68636 -325.68636 143.02169 -186.39241 -29.962884 645.42037 -325.68636 0 1533400 -325.68789 -325.68789 53.491803 41.096747 70.42817 48.950491 -325.68789 0 1533500 -325.6886 -325.6886 -4.921644 -4.9672917 -2.8011016 -6.9965387 -325.6886 0 1533600 -325.68861 -325.68861 -1.1921775 -1.4402805 -2.1106433 -0.025608685 -325.68861 0 1533700 -325.68861 -325.68861 -0.073859343 0.04394444 -0.13467538 -0.13084709 -325.68861 0 1533800 -325.68861 -325.68861 0.00071447331 0.0096909809 -0.0010126554 -0.0065349056 -325.68861 0 1533898 -325.68861 -325.68861 0.00039299136 0.00038701475 0.00043723429 0.00035472504 -325.68861 0 Loop time of 4.74347 on 1 procs for 504 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 = -325.686361121 -325.688613895 -325.688613895 Force two-norm initial, final = 0.867795 1.11673e-06 Force max component initial, final = 0.806558 5.46482e-07 Final line search alpha, max atom move = 1 5.46482e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8668 | 3.8668 | 3.8668 | 0.0 | 81.52 Neigh | 0.37502 | 0.37502 | 0.37502 | 0.0 | 7.91 Comm | 0.16698 | 0.16698 | 0.16698 | 0.0 | 3.52 Output | 0.020593 | 0.020593 | 0.020593 | 0.0 | 0.43 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.02 Other | | 0.313 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533898 -325.63225 -325.63225 100.42529 -132.34174 -20.316062 453.93368 -325.63225 0 1533900 -325.63234 -325.63234 57.328762 100.62936 84.266573 -12.909643 -325.63234 0 1534000 -325.63336 -325.63336 -16.8773 -1.8664916 -22.110861 -26.654546 -325.63336 0 1534100 -325.63337 -325.63337 -1.516944 -1.8028894 -1.1803362 -1.5676064 -325.63337 0 1534200 -325.63337 -325.63337 1.5979186 1.1070645 2.3226408 1.3640504 -325.63337 0 1534300 -325.63337 -325.63337 -0.55253672 -0.68669951 -0.44229109 -0.52861955 -325.63337 0 1534400 -325.63337 -325.63337 0.00058462386 0.0011404827 -0.0010988248 0.0017122136 -325.63337 0 1534500 -325.63337 -325.63337 -0.0010457788 -0.00032593703 -0.00089538791 -0.0019160116 -325.63337 0 1534600 -325.63337 -325.63337 6.4423669e-07 4.880217e-06 1.3048314e-06 -4.2523384e-06 -325.63337 0 1534672 -325.63337 -325.63337 -1.5575394e-07 -5.2407332e-09 -2.69157e-07 -1.928641e-07 -325.63337 0 Loop time of 7.14988 on 1 procs for 774 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 = -325.632247571 -325.633370948 -325.633370948 Force two-norm initial, final = 0.610771 4.75586e-10 Force max component initial, final = 0.567378 3.36461e-10 Final line search alpha, max atom move = 1 3.36461e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9004 | 5.9004 | 5.9004 | 0.0 | 82.52 Neigh | 0.23388 | 0.23388 | 0.23388 | 0.0 | 3.27 Comm | 0.24311 | 0.24311 | 0.24311 | 0.0 | 3.40 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.022745 | 0.022745 | 0.022745 | 0.0 | 0.32 Other | | 0.7494 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 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 : 1534672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534672 -325.60144 -325.60144 57.168615 -74.838209 -12.307147 258.6512 -325.60144 0 1534700 -325.60178 -325.60178 7.2769547 11.954399 2.9660968 6.9103683 -325.60178 0 1534800 -325.60181 -325.60181 -1.6828413 -2.2047657 -1.5825057 -1.2612524 -325.60181 0 1534900 -325.60181 -325.60181 0.54514367 0.56614839 0.854979 0.21430362 -325.60181 0 1535000 -325.60181 -325.60181 -0.11675572 0.30156833 0.036998432 -0.68883391 -325.60181 0 1535100 -325.60181 -325.60181 0.0027371835 0.0094819992 -0.00049894631 -0.00077150253 -325.60181 0 1535200 -325.60181 -325.60181 -5.0480492e-06 -4.3143315e-05 9.2982554e-06 1.8700912e-05 -325.60181 0 1535272 -325.60181 -325.60181 -3.9914683e-06 5.7616223e-07 1.6243559e-06 -1.4174923e-05 -325.60181 0 Loop time of 5.44904 on 1 procs for 600 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 = -325.601436855 -325.601813958 -325.601813958 Force two-norm initial, final = 0.348158 2.81475e-08 Force max component initial, final = 0.323338 1.77197e-08 Final line search alpha, max atom move = 1 1.77197e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4892 | 4.4892 | 4.4892 | 0.0 | 82.39 Neigh | 0.18797 | 0.18797 | 0.18797 | 0.0 | 3.45 Comm | 0.27129 | 0.27129 | 0.27129 | 0.0 | 4.98 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.0012553 | 0.0012553 | 0.0012553 | 0.0 | 0.02 Other | | 0.499 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19618 ave 19618 max 19618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19618 Ave neighs/atom = 169.121 Neighbor list builds = 46 Dangerous builds = 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 : 1535272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535272 -325.59408 -325.59408 13.885805 -15.951948 -5.2311177 62.84048 -325.59408 0 1535300 -325.59411 -325.59411 4.6539809 -1.4490134 13.363437 2.047519 -325.59411 0 1535400 -325.59412 -325.59412 -0.23299508 -1.1903566 -1.2303778 1.7217492 -325.59412 0 1535500 -325.59412 -325.59412 0.07618228 0.13698152 -0.0061161683 0.097681492 -325.59412 0 1535600 -325.59412 -325.59412 -0.015327096 -0.0098664176 0.0079738884 -0.04408876 -325.59412 0 1535614 -325.59412 -325.59412 -0.0022071512 -0.0036797741 -0.00072689843 -0.0022147811 -325.59412 0 Loop time of 3.06443 on 1 procs for 342 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 = -325.594078612 -325.59411622 -325.59411622 Force two-norm initial, final = 0.0858703 5.65403e-06 Force max component initial, final = 0.0785629 4.60056e-06 Final line search alpha, max atom move = 1 4.60056e-06 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.507 | 2.507 | 2.507 | 0.0 | 81.81 Neigh | 0.13481 | 0.13481 | 0.13481 | 0.0 | 4.40 Comm | 0.10288 | 0.10288 | 0.10288 | 0.0 | 3.36 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.02 Other | | 0.3189 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 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 : 1535614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535614 -325.6102 -325.6102 -28.912263 42.539264 1.5525363 -130.82859 -325.6102 0 1535700 -325.61031 -325.61031 2.3973961 1.8961539 5.1623218 0.13371255 -325.61031 0 1535800 -325.61031 -325.61031 -0.21432972 0.020620223 -0.11601885 -0.54759054 -325.61031 0 1535900 -325.61031 -325.61031 -0.017014742 0.035136221 -0.17374953 0.087569085 -325.61031 0 1536000 -325.61031 -325.61031 0.0016420861 0.076408574 -0.065516048 -0.0059662679 -325.61031 0 1536032 -325.61031 -325.61031 -0.0029620674 -0.0011692208 -0.00091827996 -0.0067987015 -325.61031 0 Loop time of 3.7483 on 1 procs for 418 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 = -325.610199093 -325.610309352 -325.610309352 Force two-norm initial, final = 0.178247 9.78074e-06 Force max component initial, final = 0.163565 8.49994e-06 Final line search alpha, max atom move = 1 8.49994e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2244 | 3.2244 | 3.2244 | 0.0 | 86.02 Neigh | 0.19469 | 0.19469 | 0.19469 | 0.0 | 5.19 Comm | 0.095084 | 0.095084 | 0.095084 | 0.0 | 2.54 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.00 Modify | 0.02126 | 0.02126 | 0.02126 | 0.0 | 0.57 Other | | 0.2127 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19610 ave 19610 max 19610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19610 Ave neighs/atom = 169.052 Neighbor list builds = 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 : 1536032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536032 -325.64971 -325.64971 -70.760978 99.005775 8.6581768 -319.94688 -325.64971 0 1536100 -325.65028 -325.65028 -8.5612496 -7.3925597 -17.134865 -1.156324 -325.65028 0 1536200 -325.6503 -325.6503 0.80125166 0.7271827 0.73508656 0.94148574 -325.6503 0 1536300 -325.6503 -325.6503 0.19812678 0.035826742 0.00090909735 0.55764451 -325.6503 0 1536400 -325.6503 -325.6503 0.38131989 0.74195671 0.44113109 -0.039128124 -325.6503 0 1536500 -325.6503 -325.6503 -0.00156841 -0.062730508 0.16009759 -0.10207231 -325.6503 0 1536600 -325.6503 -325.6503 0.00027413943 -0.003505665 0.0069093971 -0.0025813138 -325.6503 0 1536700 -325.6503 -325.6503 0.000236197 -5.9684003e-05 0.000667141 0.00010113401 -325.6503 0 1536800 -325.6503 -325.6503 -1.4053297e-08 -5.1004477e-07 5.4638296e-07 -7.8498086e-08 -325.6503 0 1536822 -325.6503 -325.6503 4.323554e-09 3.0107946e-09 8.1499075e-09 1.80996e-09 -325.6503 0 Loop time of 7.24385 on 1 procs for 790 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 = -325.649713107 -325.650298887 -325.650298887 Force two-norm initial, final = 0.432358 1.756e-11 Force max component initial, final = 0.399987 1.01879e-11 Final line search alpha, max atom move = 1 1.01879e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0107 | 6.0107 | 6.0107 | 0.0 | 82.98 Neigh | 0.20746 | 0.20746 | 0.20746 | 0.0 | 2.86 Comm | 0.24107 | 0.24107 | 0.24107 | 0.0 | 3.33 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.00 Modify | 0.0016651 | 0.0016651 | 0.0016651 | 0.0 | 0.02 Other | | 0.7826 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536822 -325.71239 -325.71239 -111.17206 151.78561 16.711929 -502.0137 -325.71239 0 1536900 -325.71381 -325.71381 1.6775107 21.093702 -18.047492 1.9863218 -325.71381 0 1537000 -325.71383 -325.71383 1.4982417 0.77506698 2.2397436 1.4799145 -325.71383 0 1537100 -325.71383 -325.71383 -0.10118978 -0.16539918 0.1366512 -0.27482136 -325.71383 0 1537200 -325.71383 -325.71383 0.076448138 0.079248761 0.045435063 0.10466059 -325.71383 0 1537300 -325.71383 -325.71383 -0.098539516 -0.059200803 -0.13331625 -0.10310149 -325.71383 0 1537372 -325.71383 -325.71383 -1.249774e-05 -6.2776302e-05 -0.00013238136 0.00015766444 -325.71383 0 Loop time of 5.07738 on 1 procs for 550 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 = -325.712389693 -325.713829995 -325.713829995 Force two-norm initial, final = 0.676957 4.34414e-07 Force max component initial, final = 0.627536 1.97093e-07 Final line search alpha, max atom move = 1 1.97093e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1396 | 4.1396 | 4.1396 | 0.0 | 81.53 Neigh | 0.2862 | 0.2862 | 0.2862 | 0.0 | 5.64 Comm | 0.16478 | 0.16478 | 0.16478 | 0.0 | 3.25 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.02 Other | | 0.4854 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 60 Dangerous builds = 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 : 1537372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537372 -325.79921 -325.79921 -85.239158 284.21031 34.581736 -574.50952 -325.79921 0 1537400 -325.80126 -325.80126 -8.4471091 -0.4548221 -40.741943 15.855438 -325.80126 0 1537500 -325.80143 -325.80143 -0.43489174 -10.856798 0.44857024 9.103553 -325.80143 0 1537600 -325.80145 -325.80145 0.42461908 -2.3836169 2.1228516 1.5346225 -325.80145 0 1537700 -325.80145 -325.80145 -1.2640451 -4.109703 -1.3407356 1.6583032 -325.80145 0 1537800 -325.80145 -325.80145 -0.28909956 -0.14796929 -0.58468044 -0.13464894 -325.80145 0 1537900 -325.80145 -325.80145 0.006710289 0.05606026 0.022260786 -0.058190179 -325.80145 0 1538000 -325.80145 -325.80145 -0.029556647 -0.024001676 -0.03780598 -0.026862285 -325.80145 0 1538058 -325.80145 -325.80145 0.0046122987 0.0015458475 0.0062915817 0.0059994669 -325.80145 0 Loop time of 6.79311 on 1 procs for 686 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.799210777 -325.801451873 -325.801451873 Force two-norm initial, final = 0.830973 1.11622e-05 Force max component initial, final = 0.71804 7.86273e-06 Final line search alpha, max atom move = 1 7.86273e-06 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1219 | 5.1219 | 5.1219 | 0.0 | 75.40 Neigh | 0.76716 | 0.76716 | 0.76716 | 0.0 | 11.29 Comm | 0.28084 | 0.28084 | 0.28084 | 0.0 | 4.13 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0014524 | 0.0014524 | 0.0014524 | 0.0 | 0.02 Other | | 0.6215 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 178 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538058 -325.90879 -325.90879 -124.18012 319.1188 45.831708 -737.49087 -325.90879 0 1538100 -325.91233 -325.91233 0.44716318 4.0126619 4.5969024 -7.2680748 -325.91233 0 1538200 -325.91246 -325.91246 1.2947552 1.0973409 -0.03455446 2.8214793 -325.91246 0 1538300 -325.91246 -325.91246 1.9794597 -2.3956874 3.1172729 5.2167934 -325.91246 0 1538400 -325.91246 -325.91246 0.97027336 0.072808404 1.718161 1.1198506 -325.91246 0 1538500 -325.91246 -325.91246 -0.17183191 -0.059242551 0.0098897176 -0.46614291 -325.91246 0 1538600 -325.91246 -325.91246 0.0090404227 0.028267567 -0.011508188 0.010361889 -325.91246 0 1538700 -325.91246 -325.91246 0.0034246948 -0.0040406716 0.0078673371 0.0064474187 -325.91246 0 1538800 -325.91246 -325.91246 -7.0179507e-08 1.2667546e-05 -1.2333767e-05 -5.4431768e-07 -325.91246 0 1538835 -325.91246 -325.91246 -5.0752925e-09 -9.2493144e-09 5.7715327e-11 -6.0342785e-09 -325.91246 0 Loop time of 7.01981 on 1 procs for 777 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 = -325.908788253 -325.912464809 -325.912464809 Force two-norm initial, final = 1.04176 7.20334e-11 Force max component initial, final = 0.921602 1.76968e-11 Final line search alpha, max atom move = 1 1.76968e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8005 | 5.8005 | 5.8005 | 0.0 | 82.63 Neigh | 0.20451 | 0.20451 | 0.20451 | 0.0 | 2.91 Comm | 0.23551 | 0.23551 | 0.23551 | 0.0 | 3.35 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.023063 | 0.023063 | 0.023063 | 0.0 | 0.33 Other | | 0.7559 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 54 Dangerous builds = 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 : 1538835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538835 -326.03942 -326.03942 -225.54981 256.02304 51.765993 -984.43846 -326.03942 0 1538900 -326.04507 -326.04507 11.339602 -11.465592 -32.565756 78.050154 -326.04507 0 1539000 -326.04519 -326.04519 3.2093361 2.6399767 8.2449879 -1.2569561 -326.04519 0 1539100 -326.04519 -326.04519 0.036900829 -0.66473135 0.9534889 -0.17805507 -326.04519 0 1539200 -326.04519 -326.04519 0.051328041 0.18264556 -0.076842907 0.048181466 -326.04519 0 1539300 -326.04519 -326.04519 -0.058676728 -0.082664985 0.040710484 -0.13407568 -326.04519 0 1539400 -326.04519 -326.04519 -0.020176889 -0.002417526 -0.037514123 -0.020599018 -326.04519 0 1539475 -326.04519 -326.04519 0.0024657301 -0.00011829001 0.0036964566 0.0038190237 -326.04519 0 Loop time of 6.09226 on 1 procs for 640 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.039422646 -326.045191743 -326.045191743 Force two-norm initial, final = 1.31414 6.96556e-06 Force max component initial, final = 1.22995 4.77186e-06 Final line search alpha, max atom move = 1 4.77186e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.734 | 4.734 | 4.734 | 0.0 | 77.71 Neigh | 0.56483 | 0.56483 | 0.56483 | 0.0 | 9.27 Comm | 0.16903 | 0.16903 | 0.16903 | 0.0 | 2.77 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.0013566 | 0.0013566 | 0.0013566 | 0.0 | 0.02 Other | | 0.6228 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539475 -326.18855 -326.18855 -234.95208 307.03077 80.314252 -1092.2013 -326.18855 0 1539500 -326.19515 -326.19515 85.735097 77.538965 91.347625 88.318699 -326.19515 0 1539600 -326.19585 -326.19585 -2.385984 -10.908275 8.1445803 -4.3942573 -326.19585 0 1539700 -326.19586 -326.19586 -0.67260232 -0.33290883 -0.56850703 -1.1163911 -326.19586 0 1539800 -326.19586 -326.19586 0.17134387 0.46975015 -0.1844054 0.22868686 -326.19586 0 1539900 -326.19586 -326.19586 -0.13675182 -0.043829135 -0.088998657 -0.27742766 -326.19586 0 1539993 -326.19586 -326.19586 0.013989604 0.0059841597 0.0017202193 0.034264434 -326.19586 0 Loop time of 5.08874 on 1 procs for 518 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.188553425 -326.195861586 -326.195861586 Force two-norm initial, final = 1.46754 4.5236e-05 Force max component initial, final = 1.36415 4.28016e-05 Final line search alpha, max atom move = 1 4.28016e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8605 | 3.8605 | 3.8605 | 0.0 | 75.86 Neigh | 0.56998 | 0.56998 | 0.56998 | 0.0 | 11.20 Comm | 0.1364 | 0.1364 | 0.1364 | 0.0 | 2.68 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.02 Other | | 0.5206 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 122 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539993 -326.35342 -326.35342 -240.30259 337.32465 111.62458 -1169.857 -326.35342 0 1540000 -326.35924 -326.35924 91.973349 85.336451 34.183277 156.40032 -326.35924 0 1540100 -326.36207 -326.36207 1.5516062 4.7816555 4.3138702 -4.4407071 -326.36207 0 1540200 -326.36207 -326.36207 1.83285 -0.10382581 2.8336598 2.7687159 -326.36207 0 1540300 -326.36207 -326.36207 -0.79934378 0.70615169 -2.8665436 -0.2376394 -326.36207 0 1540400 -326.36207 -326.36207 0.14143308 0.30749441 0.12432022 -0.0075153815 -326.36207 0 1540500 -326.36207 -326.36207 0.024475691 -0.12908269 -0.00694597 0.20945573 -326.36207 0 1540600 -326.36207 -326.36207 0.01115412 0.043652802 0.0043424018 -0.014532843 -326.36207 0 1540683 -326.36207 -326.36207 -0.0067839039 -0.014332129 -0.050585779 0.044566197 -326.36207 0 Loop time of 6.34204 on 1 procs for 690 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 = -326.353420283 -326.362074024 -326.362074024 Force two-norm initial, final = 1.57797 9.15815e-05 Force max component initial, final = 1.46065 6.31424e-05 Final line search alpha, max atom move = 1 6.31424e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1352 | 5.1352 | 5.1352 | 0.0 | 80.97 Neigh | 0.2938 | 0.2938 | 0.2938 | 0.0 | 4.63 Comm | 0.34047 | 0.34047 | 0.34047 | 0.0 | 5.37 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.022636 | 0.022636 | 0.022636 | 0.0 | 0.36 Other | | 0.5497 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1540683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540683 -326.52888 -326.52888 -270.22432 278.06642 132.12002 -1220.8594 -326.52888 0 1540700 -326.53721 -326.53721 -1.7201228 -48.603101 62.30977 -18.867037 -326.53721 0 1540800 -326.53852 -326.53852 15.844328 15.775306 25.540689 6.2169898 -326.53852 0 1540900 -326.53859 -326.53859 -1.6776019 0.90746331 -2.0966138 -3.8436554 -326.53859 0 1541000 -326.5386 -326.5386 -0.31505874 -1.0915153 0.53429745 -0.38795839 -326.5386 0 1541100 -326.5386 -326.5386 0.1053747 0.061637253 0.13710054 0.11738632 -326.5386 0 1541200 -326.5386 -326.5386 0.0017152945 -0.0014305836 0.0035028333 0.0030736339 -326.5386 0 1541263 -326.5386 -326.5386 -4.9752005e-05 0.00055812673 -5.071467e-05 -0.00065666807 -326.5386 0 Loop time of 5.67994 on 1 procs for 580 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 = -326.528878168 -326.538596521 -326.538596521 Force two-norm initial, final = 1.62738 1.15569e-06 Force max component initial, final = 1.52382 8.19773e-07 Final line search alpha, max atom move = 1 8.19773e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3794 | 4.3794 | 4.3794 | 0.0 | 77.10 Neigh | 0.63204 | 0.63204 | 0.63204 | 0.0 | 11.13 Comm | 0.1791 | 0.1791 | 0.1791 | 0.0 | 3.15 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0015357 | 0.0015357 | 0.0015357 | 0.0 | 0.03 Other | | 0.4877 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 142 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541263 -326.70743 -326.70743 -320.63014 152.79802 158.57587 -1273.2643 -326.70743 0 1541300 -326.71703 -326.71703 89.966332 19.809342 51.282594 198.80706 -326.71703 0 1541400 -326.71816 -326.71816 30.295149 6.221248 16.943242 67.720956 -326.71816 0 1541500 -326.71838 -326.71838 6.3330618 -4.3537004 15.793633 7.5592528 -326.71838 0 1541600 -326.71839 -326.71839 0.18947206 1.2399348 -1.7569338 1.0854152 -326.71839 0 1541700 -326.71839 -326.71839 -0.049808765 0.046224176 0.16123937 -0.35688985 -326.71839 0 1541800 -326.71839 -326.71839 -0.050378945 -0.33434541 -0.049362343 0.23257092 -326.71839 0 1541900 -326.71839 -326.71839 0.11650298 0.10480462 0.080113581 0.16459073 -326.71839 0 1542000 -326.71839 -326.71839 -0.044825215 -0.062907328 -0.044644256 -0.026924062 -326.71839 0 Loop time of 7.70987 on 1 procs for 737 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 = -326.707425569 -326.718386612 -326.718386612 Force two-norm initial, final = 1.66961 0.000119991 Force max component initial, final = 1.58865 7.84429e-05 Final line search alpha, max atom move = 1 7.84429e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.297 | 5.297 | 5.297 | 0.0 | 68.70 Neigh | 1.3398 | 1.3398 | 1.3398 | 0.0 | 17.38 Comm | 0.3161 | 0.3161 | 0.3161 | 0.0 | 4.10 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.042218 | 0.042218 | 0.042218 | 0.0 | 0.55 Other | | 0.7145 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 283 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542000 -326.88454 -326.88454 -364.27697 -8.670082 198.41387 -1282.5747 -326.88454 0 1542100 -326.89502 -326.89502 -0.37593443 -1.2316935 -4.0496799 4.1535702 -326.89502 0 1542200 -326.89511 -326.89511 0.24262468 2.977213 -1.5009039 -0.748435 -326.89511 0 1542300 -326.89511 -326.89511 0.026196795 3.276554 -1.0194652 -2.1784984 -326.89511 0 1542400 -326.89511 -326.89511 0.27290779 0.23584806 0.52368945 0.059185864 -326.89511 0 1542500 -326.89511 -326.89511 0.0021183104 0.025188165 -0.0093616197 -0.0094716143 -326.89511 0 1542550 -326.89511 -326.89511 0.0043278743 0.0024934905 0.0035821351 0.0069079975 -326.89511 0 Loop time of 5.35914 on 1 procs for 550 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 = -326.884542104 -326.895109622 -326.895109622 Force two-norm initial, final = 1.67434 1.0538e-05 Force max component initial, final = 1.59957 8.61662e-06 Final line search alpha, max atom move = 1 8.61662e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0534 | 4.0534 | 4.0534 | 0.0 | 75.64 Neigh | 0.6747 | 0.6747 | 0.6747 | 0.0 | 12.59 Comm | 0.15242 | 0.15242 | 0.15242 | 0.0 | 2.84 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.00 Modify | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.02 Other | | 0.4773 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 133 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542550 -327.05164 -327.05164 -296.21733 -62.653618 257.82229 -1083.8207 -327.05164 0 1542600 -327.05958 -327.05958 -49.681295 -52.907431 -29.87541 -66.261044 -327.05958 0 1542700 -327.05984 -327.05984 0.60550679 0.43755855 0.65058645 0.72837538 -327.05984 0 1542800 -327.05984 -327.05984 0.13834809 0.36301707 -0.28444585 0.33647306 -327.05984 0 1542900 -327.05984 -327.05984 -0.017338032 -0.050945903 -0.0011586499 9.0457263e-05 -327.05984 0 1543000 -327.05984 -327.05984 0.0021368995 0.0022610166 0.0032087107 0.00094097129 -327.05984 0 1543093 -327.05984 -327.05984 -1.5802993e-06 5.1930646e-06 -1.2915375e-05 2.9814129e-06 -327.05984 0 Loop time of 5.07348 on 1 procs for 543 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 = -327.051644755 -327.059839866 -327.059839866 Force two-norm initial, final = 1.44391 6.48416e-08 Force max component initial, final = 1.35109 1.60929e-08 Final line search alpha, max atom move = 1 1.60929e-08 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0746 | 4.0746 | 4.0746 | 0.0 | 80.31 Neigh | 0.3104 | 0.3104 | 0.3104 | 0.0 | 6.12 Comm | 0.26126 | 0.26126 | 0.26126 | 0.0 | 5.15 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.0011764 | 0.0011764 | 0.0011764 | 0.0 | 0.02 Other | | 0.4258 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543093 -327.19259 -327.19259 -220.44607 -91.003376 319.44285 -889.7777 -327.19259 0 1543100 -327.19632 -327.19632 71.699851 54.593937 66.964997 93.540618 -327.19632 0 1543200 -327.19825 -327.19825 -4.8281019 16.351129 -15.100364 -15.735071 -327.19825 0 1543300 -327.19826 -327.19826 -2.7289918 0.5164409 -6.1136914 -2.5897248 -327.19826 0 1543400 -327.19826 -327.19826 -0.52020735 -1.4071379 -0.57034289 0.41685873 -327.19826 0 1543500 -327.19826 -327.19826 -0.52891962 -0.65906402 -0.29908305 -0.62861179 -327.19826 0 1543600 -327.19826 -327.19826 0.031677398 0.019312509 0.044513907 0.031205778 -327.19826 0 1543663 -327.19826 -327.19826 -0.00031277118 -0.0040830592 0.0015504721 0.0015942735 -327.19826 0 Loop time of 5.47656 on 1 procs for 570 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 = -327.192591401 -327.198264313 -327.198264313 Force two-norm initial, final = 1.22661 5.85558e-06 Force max component initial, final = 1.10883 5.08698e-06 Final line search alpha, max atom move = 1 5.08698e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3348 | 4.3348 | 4.3348 | 0.0 | 79.15 Neigh | 0.44606 | 0.44606 | 0.44606 | 0.0 | 8.14 Comm | 0.20352 | 0.20352 | 0.20352 | 0.0 | 3.72 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.0012403 | 0.0012403 | 0.0012403 | 0.0 | 0.02 Other | | 0.4907 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 103 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543663 -327.29765 -327.29765 -163.56856 -208.41845 375.08689 -657.37412 -327.29765 0 1543700 -327.30068 -327.30068 -3.4331978 9.4598331 -5.636238 -14.123188 -327.30068 0 1543800 -327.30086 -327.30086 -12.299128 -21.317429 -10.165017 -5.4149386 -327.30086 0 1543900 -327.30087 -327.30087 -0.054446647 -0.088112634 0.045326803 -0.12055411 -327.30087 0 1544000 -327.30087 -327.30087 0.083621722 0.068823737 0.074384124 0.10765731 -327.30087 0 1544100 -327.30087 -327.30087 1.9575262e-05 8.1605727e-05 0.00010345819 -0.00012633813 -327.30087 0 1544200 -327.30087 -327.30087 3.2847731e-08 -4.7777336e-07 5.4547611e-07 3.0840441e-08 -327.30087 0 1544245 -327.30087 -327.30087 -1.2244735e-08 -2.0811182e-08 -6.0801112e-09 -9.8429119e-09 -327.30087 0 Loop time of 5.39863 on 1 procs for 582 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 = -327.297654511 -327.30086645 -327.30086645 Force two-norm initial, final = 1.00735 4.21704e-11 Force max component initial, final = 0.819011 2.59265e-11 Final line search alpha, max atom move = 1 2.59265e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.459 | 4.459 | 4.459 | 0.0 | 82.59 Neigh | 0.26537 | 0.26537 | 0.26537 | 0.0 | 4.92 Comm | 0.13091 | 0.13091 | 0.13091 | 0.0 | 2.42 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.021654 | 0.021654 | 0.021654 | 0.0 | 0.40 Other | | 0.5215 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19642 ave 19642 max 19642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19642 Ave neighs/atom = 169.328 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544245 -327.36179 -327.36179 -82.684214 -277.04583 421.99575 -393.00256 -327.36179 0 1544300 -327.36301 -327.36301 20.87852 39.688795 10.564138 12.382627 -327.36301 0 1544400 -327.36307 -327.36307 -0.51807686 -0.55139248 -0.4565292 -0.54630891 -327.36307 0 1544500 -327.36307 -327.36307 -0.18753465 0.19748023 -0.64684272 -0.11324147 -327.36307 0 1544600 -327.36307 -327.36307 0.20014732 0.3275282 0.28978999 -0.016876226 -327.36307 0 1544700 -327.36307 -327.36307 0.00065573617 0.00090541441 0.00013194582 0.00092984828 -327.36307 0 1544800 -327.36307 -327.36307 4.8915341e-06 1.4477353e-06 3.2287081e-06 9.998159e-06 -327.36307 0 1544900 -327.36307 -327.36307 1.4119457e-08 2.2515934e-07 1.6758786e-07 -3.5038883e-07 -327.36307 0 1545000 -327.36307 -327.36307 -6.4101414e-10 7.3216499e-10 -8.1933935e-09 5.5381861e-09 -327.36307 0 1545012 -327.36307 -327.36307 -6.1570105e-09 -2.583602e-09 -9.9212599e-09 -5.9661695e-09 -327.36307 0 Loop time of 6.92974 on 1 procs for 767 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 = -327.361792191 -327.363067259 -327.363067259 Force two-norm initial, final = 0.810432 2.02146e-11 Force max component initial, final = 0.525667 1.23538e-11 Final line search alpha, max atom move = 1 1.23538e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5152 | 5.5152 | 5.5152 | 0.0 | 79.59 Neigh | 0.30698 | 0.30698 | 0.30698 | 0.0 | 4.43 Comm | 0.25325 | 0.25325 | 0.25325 | 0.0 | 3.65 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0016332 | 0.0016332 | 0.0016332 | 0.0 | 0.02 Other | | 0.8524 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545012 -327.3857 -327.3857 -20.228882 -374.61828 452.72723 -138.7956 -327.3857 0 1545100 -327.38603 -327.38603 -1.1544585 -1.2043609 1.0990101 -3.3580247 -327.38603 0 1545200 -327.38603 -327.38603 -0.79480743 2.1893195 -1.7791978 -2.794544 -327.38603 0 1545300 -327.38603 -327.38603 0.048511966 0.48726997 -0.61294409 0.27121003 -327.38603 0 1545400 -327.38603 -327.38603 -0.0035315274 -0.0085548855 0.0019683403 -0.0040080369 -327.38603 0 1545441 -327.38603 -327.38603 0.00046360432 -0.0029331918 0.0032136641 0.0011103407 -327.38603 0 Loop time of 3.92803 on 1 procs for 429 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 = -327.385700551 -327.386030121 -327.386030121 Force two-norm initial, final = 0.754165 5.69498e-06 Force max component initial, final = 0.563901 4.00139e-06 Final line search alpha, max atom move = 1 4.00139e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1284 | 3.1284 | 3.1284 | 0.0 | 79.64 Neigh | 0.25367 | 0.25367 | 0.25367 | 0.0 | 6.46 Comm | 0.10685 | 0.10685 | 0.10685 | 0.0 | 2.72 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.00 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.02 Other | | 0.4381 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 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 : 1545441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545441 -327.3738 -327.3738 20.284433 -478.76617 462.40445 77.215014 -327.3738 0 1545500 -327.37407 -327.37407 1.3896635 0.96591724 2.3484459 0.85462734 -327.37407 0 1545600 -327.37407 -327.37407 -0.20854623 0.010306387 -0.21590832 -0.42003675 -327.37407 0 1545700 -327.37407 -327.37407 -0.06527184 -0.11075339 0.052138679 -0.13720081 -327.37407 0 1545800 -327.37407 -327.37407 0.0018242593 -0.0046430664 -0.0018103957 0.01192624 -327.37407 0 1545900 -327.37407 -327.37407 0.00016521689 0.00071878783 -0.00040990231 0.00018676515 -327.37407 0 1545983 -327.37407 -327.37407 -0.00022236281 0.00045333229 -0.00083270347 -0.00028771724 -327.37407 0 Loop time of 4.75102 on 1 procs for 542 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 = -327.37379594 -327.374066927 -327.374066927 Force two-norm initial, final = 0.83535 1.2919e-06 Force max component initial, final = 0.596322 1.03683e-06 Final line search alpha, max atom move = 1 1.03683e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.046 | 4.046 | 4.046 | 0.0 | 85.16 Neigh | 0.045768 | 0.045768 | 0.045768 | 0.0 | 0.96 Comm | 0.14161 | 0.14161 | 0.14161 | 0.0 | 2.98 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.02 Other | | 0.5163 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 12 Dangerous builds = 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 : 1545983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545983 -327.3804 -327.3804 -10.408067 -0.22199255 9.2811387 -40.283348 -327.3804 0 1546000 -327.38041 -327.38041 -9.5698503 -10.347833 -14.176208 -4.1855107 -327.38041 0 1546100 -327.38041 -327.38041 0.43560959 0.7079662 0.82497046 -0.22610788 -327.38041 0 1546200 -327.38041 -327.38041 0.54573621 0.63959667 0.27429849 0.72331348 -327.38041 0 1546300 -327.38041 -327.38041 0.067166262 -0.051140338 0.3117576 -0.059118473 -327.38041 0 1546400 -327.38041 -327.38041 -0.0044665617 0.023399431 -0.023767742 -0.013031374 -327.38041 0 1546404 -327.38041 -327.38041 -0.00036434729 -0.00077170029 0.001630515 -0.0019518566 -327.38041 0 Loop time of 3.63116 on 1 procs for 421 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 = -327.380397916 -327.380409704 -327.380409704 Force two-norm initial, final = 0.053606 9.89625e-06 Force max component initial, final = 0.0501754 2.43118e-06 Final line search alpha, max atom move = 1 2.43118e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1862 | 3.1862 | 3.1862 | 0.0 | 87.75 Neigh | 0.0057018 | 0.0057018 | 0.0057018 | 0.0 | 0.16 Comm | 0.10136 | 0.10136 | 0.10136 | 0.0 | 2.79 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.00 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.02 Other | | 0.3369 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 8 Dangerous builds = 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 : 1546404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546404 -327.34257 -327.34257 63.070569 -501.33521 453.20936 237.33756 -327.34257 0 1546500 -327.34317 -327.34317 -3.2697418 -5.2174106 0.58008208 -5.1718968 -327.34317 0 1546600 -327.34318 -327.34318 1.1658656 2.3473243 -0.61841018 1.7686826 -327.34318 0 1546700 -327.34318 -327.34318 -0.57820071 0.22989843 -1.7768437 -0.18765683 -327.34318 0 1546800 -327.34318 -327.34318 -0.51512902 -0.71582881 -0.24454036 -0.58501788 -327.34318 0 1546900 -327.34318 -327.34318 -0.24881913 -0.27654628 -0.31388371 -0.15602742 -327.34318 0 1547000 -327.34318 -327.34318 -0.093783821 -0.16964947 0.017861285 -0.12956327 -327.34318 0 1547100 -327.34318 -327.34318 -0.11682931 -0.086441478 -0.11301132 -0.15103512 -327.34318 0 1547200 -327.34318 -327.34318 0.0058200692 0.0093792193 0.0018828457 0.0061981426 -327.34318 0 1547300 -327.34318 -327.34318 2.9184295e-07 4.3547376e-06 -3.2287842e-05 2.8808634e-05 -327.34318 0 1547399 -327.34318 -327.34318 4.2641886e-07 3.8337762e-07 4.0741174e-07 4.8846721e-07 -327.34318 0 Loop time of 8.93059 on 1 procs for 995 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 = -327.342568857 -327.343177449 -327.343177449 Force two-norm initial, final = 0.896572 9.36437e-10 Force max component initial, final = 0.624438 6.08377e-10 Final line search alpha, max atom move = 1 6.08377e-10 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4695 | 7.4695 | 7.4695 | 0.0 | 83.64 Neigh | 0.34382 | 0.34382 | 0.34382 | 0.0 | 3.85 Comm | 0.3766 | 0.3766 | 0.3766 | 0.0 | 4.22 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.044344 | 0.044344 | 0.044344 | 0.0 | 0.50 Other | | 0.696 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19646 ave 19646 max 19646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19646 Ave neighs/atom = 169.362 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547399 -327.28923 -327.28923 22.447247 -525.84707 276.40439 316.78441 -327.28923 0 1547400 -327.28943 -327.28943 -8.9670538 -11.272719 76.435662 -92.064105 -327.28943 0 1547500 -327.29009 -327.29009 3.0270279 4.0167179 -12.515152 17.579518 -327.29009 0 1547600 -327.29009 -327.29009 0.036691445 0.27862162 0.13355534 -0.30210263 -327.29009 0 1547700 -327.29009 -327.29009 -0.55403017 -1.1331086 -0.77100798 0.24202608 -327.29009 0 1547800 -327.29009 -327.29009 -0.29339116 -0.16327776 -0.27933335 -0.43756237 -327.29009 0 1547900 -327.29009 -327.29009 -0.00060005839 0.0059292406 -0.004871504 -0.0028579118 -327.29009 0 1548000 -327.29009 -327.29009 0.00035507269 0.00020745721 0.00015366589 0.00070409497 -327.29009 0 1548100 -327.29009 -327.29009 -5.543628e-05 -6.6028209e-05 -0.00014944159 4.9160961e-05 -327.29009 0 1548200 -327.29009 -327.29009 -1.9185778e-08 -2.8022342e-08 -1.8226867e-08 -1.1308125e-08 -327.29009 0 1548248 -327.29009 -327.29009 5.0833415e-09 4.0917479e-08 -6.369598e-09 -1.9297857e-08 -327.29009 0 Loop time of 7.78048 on 1 procs for 849 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 = -327.28922671 -327.290093313 -327.290093313 Force two-norm initial, final = 0.846677 6.25227e-11 Force max component initial, final = 0.655008 5.09877e-11 Final line search alpha, max atom move = 1 5.09877e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5518 | 6.5518 | 6.5518 | 0.0 | 84.21 Neigh | 0.26668 | 0.26668 | 0.26668 | 0.0 | 3.43 Comm | 0.16287 | 0.16287 | 0.16287 | 0.0 | 2.09 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.001796 | 0.001796 | 0.001796 | 0.0 | 0.02 Other | | 0.7971 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548248 -327.23055 -327.23055 83.11353 -449.95685 325.3737 373.92374 -327.23055 0 1548300 -327.23158 -327.23158 20.875209 19.659027 17.74097 25.225631 -327.23158 0 1548400 -327.23162 -327.23162 1.3791166 1.5600346 1.7873619 0.78995317 -327.23162 0 1548500 -327.23162 -327.23162 -0.53618415 -0.29021741 -0.62389001 -0.69444503 -327.23162 0 1548600 -327.23162 -327.23162 -0.34553064 -0.17097459 -0.58750625 -0.27811108 -327.23162 0 1548700 -327.23162 -327.23162 0.019653804 -0.038487704 0.075845039 0.021604076 -327.23162 0 1548721 -327.23162 -327.23162 -0.0034828764 -0.0029858398 -0.002898142 -0.0045646474 -327.23162 0 Loop time of 4.34041 on 1 procs for 473 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 = -327.230550315 -327.231618809 -327.231618809 Force two-norm initial, final = 0.845014 9.53637e-06 Force max component initial, final = 0.560499 5.68551e-06 Final line search alpha, max atom move = 1 5.68551e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6549 | 3.6549 | 3.6549 | 0.0 | 84.21 Neigh | 0.13679 | 0.13679 | 0.13679 | 0.0 | 3.15 Comm | 0.12873 | 0.12873 | 0.12873 | 0.0 | 2.97 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.02 Other | | 0.4188 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 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 : 1548721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548721 -327.1741 -327.1741 97.954624 -369.07448 298.11873 364.81962 -327.1741 0 1548800 -327.17506 -327.17506 0.39869602 -5.4171499 16.351119 -9.7378813 -327.17506 0 1548900 -327.17507 -327.17507 -2.3512793 -3.9786914 -0.94358914 -2.1315574 -327.17507 0 1549000 -327.17507 -327.17507 -0.033561847 0.1799193 -0.10571425 -0.17489059 -327.17507 0 1549100 -327.17507 -327.17507 -0.1019854 -0.12139104 -0.085696153 -0.098869016 -327.17507 0 1549195 -327.17507 -327.17507 0.049698348 0.052348514 0.060432404 0.036314126 -327.17507 0 Loop time of 4.44965 on 1 procs for 474 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 = -327.174097893 -327.175069066 -327.175069066 Force two-norm initial, final = 0.757219 0.000110142 Force max component initial, final = 0.459784 7.52796e-05 Final line search alpha, max atom move = 1 7.52796e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5054 | 3.5054 | 3.5054 | 0.0 | 78.78 Neigh | 0.30412 | 0.30412 | 0.30412 | 0.0 | 6.83 Comm | 0.23222 | 0.23222 | 0.23222 | 0.0 | 5.22 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.042729 | 0.042729 | 0.042729 | 0.0 | 0.96 Other | | 0.365 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 70 Dangerous builds = 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 : 1549195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549195 -327.12619 -327.12619 84.72239 -280.4795 228.25577 306.39091 -327.12619 0 1549200 -327.12664 -327.12664 23.711103 -82.103492 69.300313 83.936487 -327.12664 0 1549300 -327.12685 -327.12685 -0.57776846 1.4240569 -2.4680093 -0.68935303 -327.12685 0 1549400 -327.12686 -327.12686 -0.052048423 -0.58624842 -0.22014868 0.65025183 -327.12686 0 1549500 -327.12686 -327.12686 -0.00069502223 0.022721342 -0.00067554705 -0.024130862 -327.12686 0 1549560 -327.12686 -327.12686 2.2572877e-05 0.0003951292 -0.00031360195 -1.380862e-05 -327.12686 0 Loop time of 3.43106 on 1 procs for 365 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.126190362 -327.126855114 -327.126855114 Force two-norm initial, final = 0.600688 2.50653e-06 Force max component initial, final = 0.381732 5.75848e-07 Final line search alpha, max atom move = 1 5.75848e-07 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7823 | 2.7823 | 2.7823 | 0.0 | 81.09 Neigh | 0.217 | 0.217 | 0.217 | 0.0 | 6.32 Comm | 0.13944 | 0.13944 | 0.13944 | 0.0 | 4.06 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.02 Other | | 0.2914 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 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 : 1549560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549560 -327.09122 -327.09122 97.292635 -131.00815 193.46517 229.42089 -327.09122 0 1549600 -327.09156 -327.09156 11.852531 13.806645 9.9588768 11.792073 -327.09156 0 1549700 -327.09157 -327.09157 -1.1743928 -4.0038762 -0.10164524 0.5823432 -327.09157 0 1549800 -327.09158 -327.09158 -1.8234295 0.55667277 -3.0470169 -2.9799444 -327.09158 0 1549900 -327.09158 -327.09158 0.06540553 -0.024309767 0.051743413 0.16878294 -327.09158 0 1550000 -327.09158 -327.09158 -0.043781064 -0.0087048543 -0.079302972 -0.043335367 -327.09158 0 1550021 -327.09158 -327.09158 0.010679192 0.0027923902 0.021551942 0.0076932424 -327.09158 0 Loop time of 4.22437 on 1 procs for 461 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 = -327.091218736 -327.091575912 -327.091575912 Force two-norm initial, final = 0.415988 3.14627e-05 Force max component initial, final = 0.28586 2.68541e-05 Final line search alpha, max atom move = 1 2.68541e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4981 | 3.4981 | 3.4981 | 0.0 | 82.81 Neigh | 0.18603 | 0.18603 | 0.18603 | 0.0 | 4.40 Comm | 0.20093 | 0.20093 | 0.20093 | 0.0 | 4.76 Output | 0.016428 | 0.016428 | 0.016428 | 0.0 | 0.39 Modify | 0.041785 | 0.041785 | 0.041785 | 0.0 | 0.99 Other | | 0.2811 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1550021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550021 -327.07416 -327.07416 133.79434 41.710247 146.08799 213.58478 -327.07416 0 1550100 -327.07435 -327.07435 -7.9601205 -16.458074 -15.022224 7.5999363 -327.07435 0 1550200 -327.07436 -327.07436 1.4656136 0.39101782 1.4762248 2.5295981 -327.07436 0 1550300 -327.07436 -327.07436 0.77482112 0.58690135 1.0362174 0.70134462 -327.07436 0 1550400 -327.07436 -327.07436 -0.58111797 -0.28596116 -0.72837481 -0.72901793 -327.07436 0 1550500 -327.07436 -327.07436 0.019777568 -0.1798647 0.12331399 0.11588342 -327.07436 0 1550525 -327.07436 -327.07436 -0.00018899335 -0.0033367545 0.0005980554 0.002171719 -327.07436 0 Loop time of 4.74629 on 1 procs for 504 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 = -327.07415771 -327.074361375 -327.074361375 Force two-norm initial, final = 0.330615 8.00279e-06 Force max component initial, final = 0.266155 4.15855e-06 Final line search alpha, max atom move = 1 4.15855e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8098 | 3.8098 | 3.8098 | 0.0 | 80.27 Neigh | 0.25958 | 0.25958 | 0.25958 | 0.0 | 5.47 Comm | 0.088746 | 0.088746 | 0.088746 | 0.0 | 1.87 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 0.02 Other | | 0.5869 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 64 Dangerous builds = 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 : 1550525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550525 -327.07606 -327.07606 66.779667 94.196096 26.840869 79.302038 -327.07606 0 1550600 -327.07613 -327.07613 -0.2898608 0.29556094 2.355467 -3.5206103 -327.07613 0 1550700 -327.07614 -327.07614 -3.3672783 2.1566288 -12.565532 0.30706883 -327.07614 0 1550800 -327.07614 -327.07614 0.21730619 0.33578144 0.21648787 0.099649261 -327.07614 0 1550900 -327.07614 -327.07614 -0.036187674 -0.029233422 -0.051699199 -0.027630401 -327.07614 0 1551000 -327.07614 -327.07614 -7.5519047e-05 0.0001981748 -0.00035349905 -7.1232898e-05 -327.07614 0 1551100 -327.07614 -327.07614 -6.8991011e-06 -2.6742037e-06 -1.006313e-05 -7.9599691e-06 -327.07614 0 1551200 -327.07614 -327.07614 -4.5820361e-09 -2.8716278e-08 3.4308096e-08 -1.9337927e-08 -327.07614 0 1551248 -327.07614 -327.07614 1.0699473e-08 1.6584169e-08 2.1761236e-08 -6.2469857e-09 -327.07614 0 Loop time of 6.43959 on 1 procs for 723 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 = -327.076064041 -327.076143526 -327.076143526 Force two-norm initial, final = 0.159043 3.53291e-11 Force max component initial, final = 0.117396 2.7123e-11 Final line search alpha, max atom move = 1 2.7123e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4533 | 5.4533 | 5.4533 | 0.0 | 84.68 Neigh | 0.13839 | 0.13839 | 0.13839 | 0.0 | 2.15 Comm | 0.33363 | 0.33363 | 0.33363 | 0.0 | 5.18 Output | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.01 Modify | 0.0015316 | 0.0015316 | 0.0015316 | 0.0 | 0.02 Other | | 0.5122 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 1551248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551248 -327.09701 -327.09701 -102.45981 19.643185 -167.81205 -159.21056 -327.09701 0 1551300 -327.09719 -327.09719 7.9261315 2.9195231 13.515862 7.3430093 -327.09719 0 1551400 -327.0972 -327.0972 0.39029911 0.41317839 1.5079117 -0.75019278 -327.0972 0 1551500 -327.0972 -327.0972 0.16436924 0.18334677 -0.2755344 0.58529534 -327.0972 0 1551600 -327.0972 -327.0972 0.068588141 0.85801723 -0.39983824 -0.25241457 -327.0972 0 1551700 -327.0972 -327.0972 -0.0034352821 -0.0019194076 -0.0059228558 -0.0024635827 -327.0972 0 1551784 -327.0972 -327.0972 -0.00078805245 0.0067886575 -0.0025120472 -0.0066407677 -327.0972 0 Loop time of 4.80941 on 1 procs for 536 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 = -327.097008546 -327.09719597 -327.09719597 Force two-norm initial, final = 0.295331 1.22737e-05 Force max component initial, final = 0.209157 8.46012e-06 Final line search alpha, max atom move = 1 8.46012e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0199 | 4.0199 | 4.0199 | 0.0 | 83.58 Neigh | 0.13679 | 0.13679 | 0.13679 | 0.0 | 2.84 Comm | 0.14184 | 0.14184 | 0.14184 | 0.0 | 2.95 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.01 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.02 Other | | 0.5094 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 1551784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551784 -327.1332 -327.1332 -60.064382 216.53474 -164.17795 -232.54994 -327.1332 0 1551800 -327.13355 -327.13355 -16.477361 -9.4127722 -36.596445 -3.4228656 -327.13355 0 1551900 -327.13361 -327.13361 -2.1521754 -2.3442036 -1.63128 -2.4810427 -327.13361 0 1552000 -327.13361 -327.13361 1.239631 1.2595009 0.039505917 2.4198861 -327.13361 0 1552100 -327.13361 -327.13361 0.011714357 0.0135532 -0.0093739468 0.030963819 -327.13361 0 1552200 -327.13361 -327.13361 -2.5651643e-05 9.4244081e-05 3.9976641e-05 -0.00021117565 -327.13361 0 1552300 -327.13361 -327.13361 -8.2198843e-08 3.7416113e-07 4.7869939e-07 -1.099457e-06 -327.13361 0 1552400 -327.13361 -327.13361 3.0516079e-09 4.8073461e-08 -1.5965853e-08 -2.2952784e-08 -327.13361 0 1552500 -327.13361 -327.13361 -5.1159288e-09 1.8819614e-08 -2.2375655e-08 -1.1791746e-08 -327.13361 0 1552560 -327.13361 -327.13361 -5.2776173e-09 -4.9500492e-09 -1.6867429e-08 5.9846267e-09 -327.13361 0 Loop time of 7.02431 on 1 procs for 776 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 = -327.133203482 -327.133613663 -327.133613663 Force two-norm initial, final = 0.454005 2.39406e-11 Force max component initial, final = 0.289815 2.10216e-11 Final line search alpha, max atom move = 1 2.10216e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7969 | 5.7969 | 5.7969 | 0.0 | 82.53 Neigh | 0.28144 | 0.28144 | 0.28144 | 0.0 | 4.01 Comm | 0.17883 | 0.17883 | 0.17883 | 0.0 | 2.55 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0016117 | 0.0016117 | 0.0016117 | 0.0 | 0.02 Other | | 0.7653 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552560 -327.18018 -327.18018 -76.891978 307.38169 -232.42073 -305.63689 -327.18018 0 1552600 -327.18088 -327.18088 -3.4795402 -17.359449 4.2995844 2.621244 -327.18088 0 1552700 -327.18091 -327.18091 -0.90037492 1.6478713 -1.1701188 -3.1788773 -327.18091 0 1552800 -327.18091 -327.18091 0.00090763564 0.0048796324 -0.0074117454 0.0052550199 -327.18091 0 1552900 -327.18091 -327.18091 -0.0020335452 0.0053228932 0.0034713855 -0.014894914 -327.18091 0 1552911 -327.18091 -327.18091 0.00023746066 0.0022722502 0.00030228941 -0.0018621577 -327.18091 0 Loop time of 3.28132 on 1 procs for 351 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 = -327.180182591 -327.180908202 -327.180908202 Force two-norm initial, final = 0.623399 4.25389e-06 Force max component initial, final = 0.38305 2.83081e-06 Final line search alpha, max atom move = 1 2.83081e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5356 | 2.5356 | 2.5356 | 0.0 | 77.27 Neigh | 0.29412 | 0.29412 | 0.29412 | 0.0 | 8.96 Comm | 0.21986 | 0.21986 | 0.21986 | 0.0 | 6.70 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.02 Other | | 0.2308 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 44 Dangerous builds = 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 : 1552911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552911 -327.23292 -327.23292 -84.903061 385.27351 -295.47055 -344.51214 -327.23292 0 1553000 -327.23386 -327.23386 -5.7557543 -14.475523 1.2102067 -4.0019464 -327.23386 0 1553100 -327.23387 -327.23387 -1.2931793 -1.3807828 -1.2337909 -1.2649643 -327.23387 0 1553200 -327.23387 -327.23387 -2.0818923 -1.9898717 -1.3848645 -2.8709407 -327.23387 0 1553300 -327.23387 -327.23387 0.11161005 -0.03623036 -0.15394362 0.52500413 -327.23387 0 1553400 -327.23387 -327.23387 0.013395808 -0.0021172976 0.043990439 -0.0016857168 -327.23387 0 1553456 -327.23387 -327.23387 0.0052291643 -0.0045206793 0.002496153 0.017712019 -327.23387 0 Loop time of 5.04277 on 1 procs for 545 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 = -327.232915511 -327.233874938 -327.233874938 Force two-norm initial, final = 0.752992 2.30753e-05 Force max component initial, final = 0.480078 2.20722e-05 Final line search alpha, max atom move = 1 2.20722e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2838 | 4.2838 | 4.2838 | 0.0 | 84.95 Neigh | 0.17454 | 0.17454 | 0.17454 | 0.0 | 3.46 Comm | 0.16476 | 0.16476 | 0.16476 | 0.0 | 3.27 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.0011435 | 0.0011435 | 0.0011435 | 0.0 | 0.02 Other | | 0.4184 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553456 -327.28481 -327.28481 -31.282032 474.46611 -247.76728 -320.54492 -327.28481 0 1553500 -327.28567 -327.28567 15.420919 12.261699 -8.0851979 42.086255 -327.28567 0 1553600 -327.28575 -327.28575 -0.9351521 -6.1435011 -9.8096829 13.147728 -327.28575 0 1553700 -327.28575 -327.28575 1.6223352 1.7618532 1.5904413 1.5147113 -327.28575 0 1553800 -327.28575 -327.28575 1.1362752 0.07826932 0.36941334 2.961143 -327.28575 0 1553900 -327.28575 -327.28575 -0.13003004 -0.11211472 -0.18784303 -0.090132357 -327.28575 0 1553996 -327.28575 -327.28575 -0.034765357 -0.032973165 0.0020437838 -0.073366691 -327.28575 0 Loop time of 5.14591 on 1 procs for 540 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 = -327.284805008 -327.285747368 -327.285747368 Force two-norm initial, final = 0.786852 0.00010065 Force max component initial, final = 0.591166 9.14215e-05 Final line search alpha, max atom move = 1 9.14215e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.979 | 3.979 | 3.979 | 0.0 | 77.32 Neigh | 0.44235 | 0.44235 | 0.44235 | 0.0 | 8.60 Comm | 0.21267 | 0.21267 | 0.21267 | 0.0 | 4.13 Output | 0.020591 | 0.020591 | 0.020591 | 0.0 | 0.40 Modify | 0.041991 | 0.041991 | 0.041991 | 0.0 | 0.82 Other | | 0.4493 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553996 -327.32936 -327.32936 -104.49369 431.21521 -378.29942 -366.39686 -327.32936 0 1554000 -327.32984 -327.32984 199.93686 195.04595 -23.500923 428.26556 -327.32984 0 1554100 -327.3303 -327.3303 -0.88800082 2.8826004 -1.5480697 -3.9985332 -327.3303 0 1554200 -327.33031 -327.33031 1.4138279 3.6095629 1.6913518 -1.059431 -327.33031 0 1554300 -327.33031 -327.33031 0.43569026 -2.097993 -0.20567968 3.6107435 -327.33031 0 1554400 -327.33031 -327.33031 0.026136477 0.32390096 0.1137363 -0.35922783 -327.33031 0 1554500 -327.33031 -327.33031 -0.027416203 0.052563607 0.0065699805 -0.1413822 -327.33031 0 1554510 -327.33031 -327.33031 -0.0033961363 -0.00080779695 -3.8977931e-05 -0.009341634 -327.33031 0 Loop time of 4.95342 on 1 procs for 514 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.329358187 -327.330308462 -327.330308462 Force two-norm initial, final = 0.855507 2.04594e-05 Force max component initial, final = 0.537232 1.16392e-05 Final line search alpha, max atom move = 1 1.16392e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8881 | 3.8881 | 3.8881 | 0.0 | 78.49 Neigh | 0.36468 | 0.36468 | 0.36468 | 0.0 | 7.36 Comm | 0.25823 | 0.25823 | 0.25823 | 0.0 | 5.21 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.02 Other | | 0.4411 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554510 -327.35676 -327.35676 -144.74284 400.91445 -523.95219 -311.19076 -327.35676 0 1554600 -327.35752 -327.35752 -2.8488682 -4.9781809 2.4016761 -5.9700997 -327.35752 0 1554700 -327.35753 -327.35753 -1.8076347 -3.5962515 -1.3517652 -0.47488727 -327.35753 0 1554800 -327.35753 -327.35753 -0.38363984 -0.013600471 0.36980425 -1.5071233 -327.35753 0 1554900 -327.35753 -327.35753 0.35126579 -0.61367273 1.1129217 0.55454843 -327.35753 0 1555000 -327.35753 -327.35753 -1.220091 -3.0473156 -2.1880647 1.5751073 -327.35753 0 1555100 -327.35753 -327.35753 0.29610946 0.091269346 0.73620765 0.060851384 -327.35753 0 1555200 -327.35753 -327.35753 0.043563116 -0.010838299 0.11361557 0.027912071 -327.35753 0 1555300 -327.35753 -327.35753 4.5027176e-05 -0.00024228163 0.00051873092 -0.00014136776 -327.35753 0 1555400 -327.35753 -327.35753 8.5596677e-06 7.5994301e-05 9.0907107e-05 -0.0001412224 -327.35753 0 1555444 -327.35753 -327.35753 8.0423306e-06 9.362253e-06 8.3981829e-06 6.3665561e-06 -327.35753 0 Loop time of 8.50518 on 1 procs for 934 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.356759379 -327.357532916 -327.357532916 Force two-norm initial, final = 0.912591 2.19453e-08 Force max component initial, final = 0.6527 1.16571e-08 Final line search alpha, max atom move = 1 1.16571e-08 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2609 | 7.2609 | 7.2609 | 0.0 | 85.37 Neigh | 0.26668 | 0.26668 | 0.26668 | 0.0 | 3.14 Comm | 0.3076 | 0.3076 | 0.3076 | 0.0 | 3.62 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0022783 | 0.0022783 | 0.0022783 | 0.0 | 0.03 Other | | 0.6674 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1555444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555444 -327.35578 -327.35578 2.8479995 457.35998 -459.98558 11.169603 -327.35578 0 1555500 -327.35601 -327.35601 -1.4968795 -3.0772653 0.41956237 -1.8329354 -327.35601 0 1555600 -327.35601 -327.35601 1.8154855 0.22582972 4.5399781 0.68064884 -327.35601 0 1555700 -327.35601 -327.35601 0.20470497 0.10034036 0.24973656 0.26403798 -327.35601 0 1555800 -327.35601 -327.35601 -0.02352369 -0.28542187 0.15569344 0.059157355 -327.35601 0 1555900 -327.35601 -327.35601 -0.041633914 -0.041346657 -0.05021163 -0.033343454 -327.35601 0 1556000 -327.35601 -327.35601 -3.1479575e-05 3.4629555e-05 0.00063084091 -0.00075990919 -327.35601 0 1556100 -327.35601 -327.35601 -1.3681206e-06 2.6213188e-05 -4.2999085e-05 1.2681535e-05 -327.35601 0 1556152 -327.35601 -327.35601 2.7421377e-07 -1.9680842e-07 1.4854653e-07 8.709032e-07 -327.35601 0 Loop time of 6.21976 on 1 procs for 708 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 = -327.355783077 -327.356009494 -327.356009494 Force two-norm initial, final = 0.808401 1.15836e-09 Force max component initial, final = 0.572934 1.08475e-09 Final line search alpha, max atom move = 1 1.08475e-09 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4316 | 5.4316 | 5.4316 | 0.0 | 87.33 Neigh | 0.02954 | 0.02954 | 0.02954 | 0.0 | 0.47 Comm | 0.11589 | 0.11589 | 0.11589 | 0.0 | 1.86 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.00 Modify | 0.021838 | 0.021838 | 0.021838 | 0.0 | 0.35 Other | | 0.6206 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556152 -327.31795 -327.31795 61.109722 351.19757 -450.98076 283.11235 -327.31795 0 1556200 -327.31873 -327.31873 -33.948638 -62.808874 -35.14864 -3.8883995 -327.31873 0 1556300 -327.31882 -327.31882 3.9784501 3.9337846 9.283351 -1.2817852 -327.31882 0 1556400 -327.31883 -327.31883 -0.046296493 0.94569485 0.077506447 -1.1620908 -327.31883 0 1556500 -327.31883 -327.31883 -0.21314007 -0.10874986 -1.2927434 0.76207303 -327.31883 0 1556600 -327.31883 -327.31883 0.088813311 0.40178399 -0.15670288 0.021358818 -327.31883 0 1556700 -327.31883 -327.31883 0.03013852 -0.034755061 0.08575136 0.039419261 -327.31883 0 1556800 -327.31883 -327.31883 0.0092850745 -0.03067149 0.063214904 -0.0046881908 -327.31883 0 1556900 -327.31883 -327.31883 -0.0025037467 -0.012571423 -0.030155208 0.035215391 -327.31883 0 1556950 -327.31883 -327.31883 -0.0064018439 -0.0066470696 -0.0051007303 -0.0074577317 -327.31883 0 Loop time of 7.32381 on 1 procs for 798 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 = -327.317949103 -327.318827876 -327.318827876 Force two-norm initial, final = 0.800572 1.65354e-05 Force max component initial, final = 0.561719 9.28849e-06 Final line search alpha, max atom move = 1 9.28849e-06 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1264 | 6.1264 | 6.1264 | 0.0 | 83.65 Neigh | 0.35743 | 0.35743 | 0.35743 | 0.0 | 4.88 Comm | 0.23104 | 0.23104 | 0.23104 | 0.0 | 3.15 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.022103 | 0.022103 | 0.022103 | 0.0 | 0.30 Other | | 0.5866 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556950 -327.24238 -327.24238 155.43894 334.18618 -424.34787 556.47852 -327.24238 0 1557000 -327.24452 -327.24452 28.431626 29.926337 29.007274 26.361266 -327.24452 0 1557100 -327.24466 -327.24466 0.11223815 -0.21329987 -1.1601798 1.7101941 -327.24466 0 1557200 -327.24466 -327.24466 -0.14362794 -0.35971387 -0.031515595 -0.039654343 -327.24466 0 1557300 -327.24466 -327.24466 -0.097427745 0.068212414 -0.021002545 -0.3394931 -327.24466 0 1557400 -327.24466 -327.24466 -0.010425968 -0.002814251 -0.034104001 0.0056403487 -327.24466 0 1557498 -327.24466 -327.24466 -0.00065981286 -0.0035184217 0.0049758101 -0.003436827 -327.24466 0 Loop time of 5.23951 on 1 procs for 548 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 = -327.242379348 -327.244660857 -327.244660857 Force two-norm initial, final = 0.986066 1.05056e-05 Force max component initial, final = 0.693209 6.20143e-06 Final line search alpha, max atom move = 1 6.20143e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1743 | 4.1743 | 4.1743 | 0.0 | 79.67 Neigh | 0.435 | 0.435 | 0.435 | 0.0 | 8.30 Comm | 0.21701 | 0.21701 | 0.21701 | 0.0 | 4.14 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.021533 | 0.021533 | 0.021533 | 0.0 | 0.41 Other | | 0.3915 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557498 -327.1287 -327.1287 185.87378 162.38648 -381.46718 776.70203 -327.1287 0 1557500 -327.12905 -327.12905 98.228519 118.99528 195.14818 -19.457902 -327.12905 0 1557600 -327.1329 -327.1329 6.6781713 10.051962 -4.3552975 14.337849 -327.1329 0 1557700 -327.13292 -327.13292 2.2788865 2.9355831 5.2342406 -1.3331641 -327.13292 0 1557800 -327.13292 -327.13292 -0.12817952 0.45006097 0.031112984 -0.86571253 -327.13292 0 1557877 -327.13292 -327.13292 -0.00064585233 -0.0016281928 -0.027356718 0.027047353 -327.13292 0 Loop time of 3.74373 on 1 procs for 379 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 = -327.128700768 -327.13292312 -327.13292312 Force two-norm initial, final = 1.13494 4.89889e-05 Force max component initial, final = 0.967753 3.41002e-05 Final line search alpha, max atom move = 1 3.41002e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8545 | 2.8545 | 2.8545 | 0.0 | 76.25 Neigh | 0.45795 | 0.45795 | 0.45795 | 0.0 | 12.23 Comm | 0.082185 | 0.082185 | 0.082185 | 0.0 | 2.20 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.02 Other | | 0.3481 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557877 -326.98149 -326.98149 245.61494 41.664549 -326.89938 1022.0797 -326.98149 0 1557900 -326.9877 -326.9877 0.10953211 -181.2128 279.22968 -97.688282 -326.9877 0 1558000 -326.98836 -326.98836 -4.6078234 -5.8774693 3.7306397 -11.67664 -326.98836 0 1558100 -326.98838 -326.98838 -0.92622961 -0.19266163 -2.9167692 0.33074197 -326.98838 0 1558200 -326.98839 -326.98839 -0.13993914 -0.10723016 -0.2664396 -0.046147638 -326.98839 0 1558279 -326.98839 -326.98839 0.0023221353 0.015620333 -0.032995194 0.024341267 -326.98839 0 Loop time of 3.97721 on 1 procs for 402 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.981490163 -326.988385487 -326.988385487 Force two-norm initial, final = 1.39029 5.58944e-05 Force max component initial, final = 1.27373 4.11361e-05 Final line search alpha, max atom move = 1 4.11361e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1026 | 3.1026 | 3.1026 | 0.0 | 78.01 Neigh | 0.41461 | 0.41461 | 0.41461 | 0.0 | 10.42 Comm | 0.18577 | 0.18577 | 0.18577 | 0.0 | 4.67 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.00 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.02 Other | | 0.2732 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 93 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558279 -326.81286 -326.81286 354.94625 92.110788 -261.14357 1233.8715 -326.81286 0 1558300 -326.8213 -326.8213 43.515928 73.56876 -15.720252 72.699277 -326.8213 0 1558400 -326.82242 -326.82242 -24.393426 -36.763932 4.9351201 -41.351467 -326.82242 0 1558500 -326.82243 -326.82243 0.27538745 0.42784807 2.1521204 -1.7538061 -326.82243 0 1558600 -326.82243 -326.82243 -0.30257884 0.013601047 0.31936725 -1.2407048 -326.82243 0 1558700 -326.82243 -326.82243 -0.025281524 -0.26384406 -0.034508074 0.22250756 -326.82243 0 1558800 -326.82243 -326.82243 -0.0030127363 0.014511121 -0.0034592592 -0.020090071 -326.82243 0 1558900 -326.82243 -326.82243 -3.4781327e-06 -3.7226897e-05 -0.00083885143 0.00086564393 -326.82243 0 1559000 -326.82243 -326.82243 -6.4817192e-07 -7.0749983e-07 -7.75022e-07 -4.6199392e-07 -326.82243 0 1559100 -326.82243 -326.82243 5.1751829e-09 9.1647055e-09 2.810847e-10 6.0797586e-09 -326.82243 0 1559119 -326.82243 -326.82243 5.6447521e-09 -1.0974735e-09 6.0945783e-09 1.1937151e-08 -326.82243 0 Loop time of 7.8743 on 1 procs for 840 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 = -326.812856696 -326.822432071 -326.822432071 Force two-norm initial, final = 1.63874 1.75782e-11 Force max component initial, final = 1.53805 1.48777e-11 Final line search alpha, max atom move = 1 1.48777e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4482 | 6.4482 | 6.4482 | 0.0 | 81.89 Neigh | 0.42332 | 0.42332 | 0.42332 | 0.0 | 5.38 Comm | 0.28841 | 0.28841 | 0.28841 | 0.0 | 3.66 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.00 Modify | 0.0017993 | 0.0017993 | 0.0017993 | 0.0 | 0.02 Other | | 0.7122 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559119 -326.63492 -326.63492 309.77896 -177.81807 -215.21021 1322.3652 -326.63492 0 1559200 -326.64543 -326.64543 -3.8483096 -5.5273774 -5.4139828 -0.60356866 -326.64543 0 1559300 -326.64552 -326.64552 -0.9797909 -0.3781096 -0.73900392 -1.8222592 -326.64552 0 1559400 -326.64552 -326.64552 0.42024784 0.34171842 0.099623566 0.81940152 -326.64552 0 1559500 -326.64552 -326.64552 0.066876563 0.47833385 0.24404822 -0.52175238 -326.64552 0 1559600 -326.64552 -326.64552 -0.0097101256 -0.0034744354 -0.01649731 -0.0091586313 -326.64552 0 1559624 -326.64552 -326.64552 -0.0045197053 -0.00054636345 -0.0064345747 -0.0065781777 -326.64552 0 Loop time of 4.87891 on 1 procs for 505 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 = -326.634918317 -326.645518623 -326.645518623 Force two-norm initial, final = 1.7505 1.25832e-05 Force max component initial, final = 1.64898 8.2012e-06 Final line search alpha, max atom move = 1 8.2012e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.722 | 3.722 | 3.722 | 0.0 | 76.29 Neigh | 0.55844 | 0.55844 | 0.55844 | 0.0 | 11.45 Comm | 0.19768 | 0.19768 | 0.19768 | 0.0 | 4.05 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.00 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.02 Other | | 0.3996 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559624 -326.45458 -326.45458 319.95872 -240.90505 -166.69888 1367.4801 -326.45458 0 1559700 -326.46533 -326.46533 47.81839 85.132768 43.88377 14.438632 -326.46533 0 1559800 -326.46553 -326.46553 0.48927394 1.2708246 -3.0965132 3.2935104 -326.46553 0 1559900 -326.46553 -326.46553 -0.55899723 -3.0808453 0.55735539 0.8464982 -326.46553 0 1560000 -326.46553 -326.46553 -0.024339403 -0.28529604 0.32346253 -0.1111847 -326.46553 0 1560100 -326.46553 -326.46553 -0.25914325 -0.27254116 -0.32368651 -0.18120208 -326.46553 0 1560200 -326.46553 -326.46553 -0.016405879 -0.038157825 -0.012994375 0.0019345621 -326.46553 0 1560300 -326.46553 -326.46553 -0.0056083627 -0.0099497552 -0.0095821293 0.0027067966 -326.46553 0 1560400 -326.46553 -326.46553 -1.7567709e-05 -0.00040966936 0.000368759 -1.179277e-05 -326.46553 0 1560500 -326.46553 -326.46553 2.9489357e-08 -4.8517009e-08 1.2205466e-07 1.4930418e-08 -326.46553 0 1560543 -326.46553 -326.46553 -2.0017875e-08 -1.8567749e-08 -4.0101627e-08 -1.3842487e-09 -326.46553 0 Loop time of 8.51623 on 1 procs for 919 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 = -326.454584972 -326.46553243 -326.46553243 Force two-norm initial, final = 1.81 5.58685e-11 Force max component initial, final = 1.70583 5.00419e-11 Final line search alpha, max atom move = 1 5.00419e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0702 | 7.0702 | 7.0702 | 0.0 | 83.02 Neigh | 0.51776 | 0.51776 | 0.51776 | 0.0 | 6.08 Comm | 0.23113 | 0.23113 | 0.23113 | 0.0 | 2.71 Output | 0.016689 | 0.016689 | 0.016689 | 0.0 | 0.20 Modify | 0.0022123 | 0.0022123 | 0.0022123 | 0.0 | 0.03 Other | | 0.6783 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560543 -326.28091 -326.28091 279.72141 -349.55657 -144.05183 1332.7726 -326.28091 0 1560600 -326.29075 -326.29075 25.121886 -5.5739047 68.663669 12.275892 -326.29075 0 1560700 -326.29103 -326.29103 0.12438619 0.90778989 0.12019132 -0.65482264 -326.29103 0 1560800 -326.29103 -326.29103 0.5999907 0.3110264 1.689733 -0.20078727 -326.29103 0 1560900 -326.29103 -326.29103 0.012374547 -0.035868606 -0.037678227 0.11067047 -326.29103 0 1561000 -326.29103 -326.29103 -0.0092670686 -0.016634854 -0.004209648 -0.0069567041 -326.29103 0 1561038 -326.29103 -326.29103 -0.0010025662 0.00080520505 -0.0024195624 -0.0013933413 -326.29103 0 Loop time of 4.73546 on 1 procs for 495 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 = -326.280909069 -326.291031027 -326.291031027 Force two-norm initial, final = 1.78989 6.15739e-06 Force max component initial, final = 1.66316 3.02027e-06 Final line search alpha, max atom move = 1 3.02027e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7005 | 3.7005 | 3.7005 | 0.0 | 78.14 Neigh | 0.39276 | 0.39276 | 0.39276 | 0.0 | 8.29 Comm | 0.13243 | 0.13243 | 0.13243 | 0.0 | 2.80 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.02 Other | | 0.5086 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561038 -326.12127 -326.12127 257.34831 -369.99024 -114.33698 1256.3721 -326.12127 0 1561100 -326.12984 -326.12984 -0.020601556 24.89104 -44.942264 19.989419 -326.12984 0 1561200 -326.13004 -326.13004 7.2854782 7.4717874 8.2622724 6.1223748 -326.13004 0 1561300 -326.13004 -326.13004 0.2784724 1.5464105 1.1625557 -1.8735491 -326.13004 0 1561400 -326.13004 -326.13004 -0.20443502 -0.12316045 -0.21507814 -0.27506647 -326.13004 0 1561500 -326.13004 -326.13004 -0.080097303 0.6610968 0.0064538455 -0.90784255 -326.13004 0 1561600 -326.13004 -326.13004 -0.016875978 -0.026677764 -0.018452251 -0.0054979181 -326.13004 0 1561700 -326.13004 -326.13004 0.011233091 0.013384976 0.012676737 0.007637559 -326.13004 0 1561800 -326.13004 -326.13004 5.8228322e-08 4.261535e-06 -2.7786414e-06 -1.3082087e-06 -326.13004 0 1561900 -326.13004 -326.13004 3.6799155e-08 -4.7055621e-09 3.8387381e-08 7.6715648e-08 -326.13004 0 1561904 -326.13004 -326.13004 3.0084661e-08 9.7691073e-08 -1.2280938e-08 4.8438476e-09 -326.13004 0 Loop time of 8.20751 on 1 procs for 866 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 = -326.121268977 -326.130042433 -326.130042433 Force two-norm initial, final = 1.69685 1.24386e-10 Force max component initial, final = 1.56836 1.22019e-10 Final line search alpha, max atom move = 1 1.22019e-10 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7172 | 6.7172 | 6.7172 | 0.0 | 81.84 Neigh | 0.43494 | 0.43494 | 0.43494 | 0.0 | 5.30 Comm | 0.4568 | 0.4568 | 0.4568 | 0.0 | 5.57 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.022181 | 0.022181 | 0.022181 | 0.0 | 0.27 Other | | 0.576 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 137 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561904 -325.97972 -325.97972 192.64891 -358.25862 -108.49487 1044.7002 -325.97972 0 1562000 -325.98628 -325.98628 16.821619 9.0871618 17.247333 24.130361 -325.98628 0 1562100 -325.98631 -325.98631 -6.924207 -8.2069331 -4.1832972 -8.3823908 -325.98631 0 1562200 -325.98632 -325.98632 0.63996125 0.52806295 1.2613942 0.1304266 -325.98632 0 1562300 -325.98632 -325.98632 0.053640526 -0.16454796 0.36282199 -0.037352458 -325.98632 0 1562400 -325.98632 -325.98632 -3.2602463e-06 0.003140064 -0.0040721995 0.00092235474 -325.98632 0 1562500 -325.98632 -325.98632 0.0002905871 -0.00018952884 0.00049509673 0.00056619342 -325.98632 0 1562538 -325.98632 -325.98632 -0.00022283919 -0.00042136558 -0.00044713475 0.00019998276 -325.98632 0 Loop time of 6.11721 on 1 procs for 634 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.979721765 -325.986317012 -325.986317012 Force two-norm initial, final = 1.43749 8.10504e-07 Force max component initial, final = 1.30456 5.58475e-07 Final line search alpha, max atom move = 1 5.58475e-07 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0757 | 5.0757 | 5.0757 | 0.0 | 82.97 Neigh | 0.45093 | 0.45093 | 0.45093 | 0.0 | 7.37 Comm | 0.15953 | 0.15953 | 0.15953 | 0.0 | 2.61 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.001317 | 0.001317 | 0.001317 | 0.0 | 0.02 Other | | 0.4296 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 117 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562538 -325.85798 -325.85798 156.36221 -334.22207 -90.797121 894.10581 -325.85798 0 1562600 -325.86269 -325.86269 6.2557163 21.540449 18.009383 -20.782684 -325.86269 0 1562700 -325.86279 -325.86279 2.4939626 8.0102087 2.3510299 -2.879351 -325.86279 0 1562800 -325.86279 -325.86279 0.75432869 -0.27972253 2.3158814 0.22682718 -325.86279 0 1562900 -325.86279 -325.86279 0.15341988 0.086944204 0.1218775 0.25143793 -325.86279 0 1563000 -325.86279 -325.86279 -0.012144963 -0.027907621 0.033191408 -0.041718676 -325.86279 0 1563100 -325.86279 -325.86279 -0.0036448038 0.003210248 -0.006919497 -0.0072251623 -325.86279 0 1563200 -325.86279 -325.86279 0.0001795597 -0.00052504038 0.00081681451 0.00024690496 -325.86279 0 1563300 -325.86279 -325.86279 -3.6926862e-07 -1.1535125e-06 4.5882232e-07 -4.1311569e-07 -325.86279 0 1563342 -325.86279 -325.86279 -3.4359883e-07 -4.6475108e-07 -2.3215581e-07 -3.338896e-07 -325.86279 0 Loop time of 7.36148 on 1 procs for 804 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 = -325.857976865 -325.862794194 -325.862794194 Force two-norm initial, final = 1.24183 8.23947e-10 Force max component initial, final = 1.11681 5.8074e-10 Final line search alpha, max atom move = 1 5.8074e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3556 | 6.3556 | 6.3556 | 0.0 | 86.34 Neigh | 0.32487 | 0.32487 | 0.32487 | 0.0 | 4.41 Comm | 0.20589 | 0.20589 | 0.20589 | 0.0 | 2.80 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0017276 | 0.0017276 | 0.0017276 | 0.0 | 0.02 Other | | 0.4731 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563342 -325.75829 -325.75829 183.50336 -233.41679 -42.485757 826.41262 -325.75829 0 1563400 -325.76191 -325.76191 -3.6741556 -2.7603796 -9.5070324 1.2449453 -325.76191 0 1563500 -325.76198 -325.76198 -1.2438562 -1.2226491 -0.28908135 -2.2198382 -325.76198 0 1563600 -325.76198 -325.76198 -1.0854744 0.15068932 0.15844278 -3.5655552 -325.76198 0 1563700 -325.76198 -325.76198 0.058948955 0.18054402 0.34970417 -0.35340132 -325.76198 0 1563800 -325.76198 -325.76198 -0.0042928959 -0.0076788366 -0.013086447 0.0078865962 -325.76198 0 1563900 -325.76198 -325.76198 -0.0007125489 0.0021816109 -0.00029107189 -0.0040281857 -325.76198 0 1563963 -325.76198 -325.76198 6.0477473e-05 0.00046516595 -4.3529689e-05 -0.00024020384 -325.76198 0 Loop time of 5.91008 on 1 procs for 621 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 = -325.75828936 -325.761980995 -325.761980995 Force two-norm initial, final = 1.10975 6.60684e-07 Force max component initial, final = 1.03249 5.81373e-07 Final line search alpha, max atom move = 1 5.81373e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7167 | 4.7167 | 4.7167 | 0.0 | 79.81 Neigh | 0.47567 | 0.47567 | 0.47567 | 0.0 | 8.05 Comm | 0.21456 | 0.21456 | 0.21456 | 0.0 | 3.63 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0013754 | 0.0013754 | 0.0013754 | 0.0 | 0.02 Other | | 0.5016 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563963 -325.68157 -325.68157 142.38098 -185.23354 -30.260237 642.63673 -325.68157 0 1564000 -325.68368 -325.68368 2.1541851 4.998295 -2.0490375 3.5132979 -325.68368 0 1564100 -325.6838 -325.6838 0.03046122 -0.27392327 -0.93177591 1.2970828 -325.6838 0 1564200 -325.6838 -325.6838 -0.24362505 -0.55176682 -1.0088047 0.8296964 -325.6838 0 1564300 -325.6838 -325.6838 0.29808956 -0.8598591 1.2706055 0.4835223 -325.6838 0 1564400 -325.6838 -325.6838 -0.00094301683 -0.022465635 0.034975637 -0.015339053 -325.6838 0 1564449 -325.6838 -325.6838 0.00036043372 0.00022242544 0.00034735366 0.00051152206 -325.6838 0 Loop time of 4.54054 on 1 procs for 486 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.681568278 -325.683800683 -325.683800683 Force two-norm initial, final = 0.863951 1.31642e-06 Force max component initial, final = 0.80309 6.39212e-07 Final line search alpha, max atom move = 1 6.39212e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4427 | 3.4427 | 3.4427 | 0.0 | 75.82 Neigh | 0.33512 | 0.33512 | 0.33512 | 0.0 | 7.38 Comm | 0.24959 | 0.24959 | 0.24959 | 0.0 | 5.50 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.02 Other | | 0.5119 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564449 -325.62784 -325.62784 99.738113 -131.16715 -20.490312 450.8718 -325.62784 0 1564500 -325.62891 -325.62891 -24.285567 -32.937178 39.34204 -79.261562 -325.62891 0 1564600 -325.62895 -325.62895 0.22921852 0.08745702 0.087653726 0.51254482 -325.62895 0 1564700 -325.62895 -325.62895 0.023122627 0.023759464 0.032112547 0.013495869 -325.62895 0 1564800 -325.62895 -325.62895 -0.0055255702 -0.0070088591 -0.014957427 0.0053895757 -325.62895 0 1564900 -325.62895 -325.62895 6.2943585e-06 -1.5805199e-06 1.1855163e-05 8.6084325e-06 -325.62895 0 1565000 -325.62895 -325.62895 6.9551457e-09 3.8011959e-08 -4.2333379e-08 2.5186858e-08 -325.62895 0 1565073 -325.62895 -325.62895 -3.1066755e-09 -1.1235231e-08 -1.2415068e-09 3.1567117e-09 -325.62895 0 Loop time of 5.77508 on 1 procs for 624 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 = -325.62784215 -325.628950171 -325.628950171 Force two-norm initial, final = 0.606571 1.63638e-11 Force max component initial, final = 0.563558 1.4046e-11 Final line search alpha, max atom move = 1 1.4046e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.666 | 4.666 | 4.666 | 0.0 | 80.79 Neigh | 0.23732 | 0.23732 | 0.23732 | 0.0 | 4.11 Comm | 0.29641 | 0.29641 | 0.29641 | 0.0 | 5.13 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.0013065 | 0.0013065 | 0.0013065 | 0.0 | 0.02 Other | | 0.5739 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 62 Dangerous builds = 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 : 1565073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565073 -325.59743 -325.59743 56.443166 -73.703475 -12.358559 255.39153 -325.59743 0 1565100 -325.59777 -325.59777 -12.239672 -12.586544 -32.775158 8.6426858 -325.59777 0 1565200 -325.5978 -325.5978 1.305764 1.3158073 1.111596 1.4898887 -325.5978 0 1565300 -325.5978 -325.5978 -0.61911511 0.32038854 -1.9639301 -0.21380375 -325.5978 0 1565400 -325.5978 -325.5978 0.32653838 -0.11415369 0.53936214 0.55440669 -325.5978 0 1565500 -325.5978 -325.5978 0.017199758 0.040694476 -0.00097636472 0.011881162 -325.5978 0 1565544 -325.5978 -325.5978 0.0039533492 0.035478928 -0.031210244 0.0075913634 -325.5978 0 Loop time of 4.37962 on 1 procs for 471 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 = -325.597432584 -325.597800527 -325.597800527 Force two-norm initial, final = 0.343727 6.73046e-05 Force max component initial, final = 0.319267 4.43574e-05 Final line search alpha, max atom move = 1 4.43574e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2705 | 3.2705 | 3.2705 | 0.0 | 74.68 Neigh | 0.40601 | 0.40601 | 0.40601 | 0.0 | 9.27 Comm | 0.19792 | 0.19792 | 0.19792 | 0.0 | 4.52 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.021369 | 0.021369 | 0.021369 | 0.0 | 0.49 Other | | 0.4836 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565544 -325.59048 -325.59048 13.142508 -14.858209 -5.1837894 59.469522 -325.59048 0 1565600 -325.59052 -325.59052 0.044408598 0.28078599 0.47242243 -0.61998262 -325.59052 0 1565700 -325.59052 -325.59052 0.27990761 0.087423799 -0.52954753 1.2818466 -325.59052 0 1565800 -325.59052 -325.59052 -0.094202716 -0.13277881 -0.13485353 -0.014975809 -325.59052 0 1565900 -325.59052 -325.59052 0.12308746 0.15515174 0.059347597 0.15476305 -325.59052 0 1566000 -325.59052 -325.59052 1.6588268e-05 -0.0019811779 0.0026957009 -0.0006647582 -325.59052 0 1566013 -325.59052 -325.59052 -9.7721864e-05 -0.0026001403 0.0015687093 0.00073826542 -325.59052 0 Loop time of 4.15146 on 1 procs for 469 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 = -325.590483482 -325.590518846 -325.590518846 Force two-norm initial, final = 0.0814304 4.34852e-06 Force max component initial, final = 0.0743493 3.2508e-06 Final line search alpha, max atom move = 1 3.2508e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.534 | 3.534 | 3.534 | 0.0 | 85.13 Neigh | 0.072629 | 0.072629 | 0.072629 | 0.0 | 1.75 Comm | 0.11857 | 0.11857 | 0.11857 | 0.0 | 2.86 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.021356 | 0.021356 | 0.021356 | 0.0 | 0.51 Other | | 0.4048 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 16 Dangerous builds = 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 : 1566013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566013 -325.60702 -325.60702 -29.668843 43.492363 1.771298 -134.27019 -325.60702 0 1566100 -325.60713 -325.60713 -2.8018419 -3.0871131 -3.4358768 -1.8825359 -325.60713 0 1566200 -325.60713 -325.60713 -0.89314499 -1.5607071 -3.6771827 2.5584548 -325.60713 0 1566300 -325.60713 -325.60713 0.25676007 0.74245251 -0.66580005 0.69362776 -325.60713 0 1566400 -325.60713 -325.60713 0.034127672 0.024760213 0.039001336 0.038621468 -325.60713 0 1566500 -325.60713 -325.60713 -8.7828681e-05 -0.00012009212 -0.00013397836 -9.4155655e-06 -325.60713 0 1566600 -325.60713 -325.60713 -1.0153119e-06 8.5946823e-06 -1.2597284e-05 9.5666622e-07 -325.60713 0 1566700 -325.60713 -325.60713 3.0179549e-08 3.947334e-08 3.375201e-08 1.7313295e-08 -325.60713 0 1566800 -325.60713 -325.60713 7.8613168e-09 2.9580339e-08 -2.1472382e-09 -3.8491503e-09 -325.60713 0 1566843 -325.60713 -325.60713 -4.9842747e-09 -1.1196783e-08 -6.414901e-10 -3.114551e-09 -325.60713 0 Loop time of 7.43064 on 1 procs for 830 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 = -325.607018518 -325.607133787 -325.607133787 Force two-norm initial, final = 0.18283 1.48044e-11 Force max component initial, final = 0.167869 1.39977e-11 Final line search alpha, max atom move = 1 1.39977e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3414 | 6.3414 | 6.3414 | 0.0 | 85.34 Neigh | 0.12105 | 0.12105 | 0.12105 | 0.0 | 1.63 Comm | 0.18241 | 0.18241 | 0.18241 | 0.0 | 2.45 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.022055 | 0.022055 | 0.022055 | 0.0 | 0.30 Other | | 0.7634 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 30 Dangerous builds = 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 : 1566843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566843 -325.64695 -325.64695 -71.522205 99.826697 9.0229528 -323.41627 -325.64695 0 1566900 -325.64754 -325.64754 -3.2719411 -9.4691165 -0.90626926 0.55956262 -325.64754 0 1567000 -325.64755 -325.64755 0.85049077 -0.38633546 1.8223862 1.1154216 -325.64755 0 1567100 -325.64755 -325.64755 -0.1731836 -1.4159804 0.95326689 -0.056837253 -325.64755 0 1567200 -325.64755 -325.64755 0.059637124 0.12194931 0.0080468218 0.048915237 -325.64755 0 1567300 -325.64755 -325.64755 0.00019484758 -0.0051059429 0.0031861836 0.002504302 -325.64755 0 1567305 -325.64755 -325.64755 -3.1311606e-05 -0.00054077945 -0.00014050952 0.00058735415 -325.64755 0 Loop time of 4.22375 on 1 procs for 462 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 = -325.646952037 -325.647550201 -325.647550201 Force two-norm initial, final = 0.436956 2.26096e-06 Force max component initial, final = 0.404328 7.34311e-07 Final line search alpha, max atom move = 1 7.34311e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4451 | 3.4451 | 3.4451 | 0.0 | 81.57 Neigh | 0.17037 | 0.17037 | 0.17037 | 0.0 | 4.03 Comm | 0.31407 | 0.31407 | 0.31407 | 0.0 | 7.44 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.037651 | 0.037651 | 0.037651 | 0.0 | 0.89 Other | | 0.2564 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567305 -325.71005 -325.71005 -111.93909 152.44791 17.234681 -505.49985 -325.71005 0 1567400 -325.7115 -325.7115 7.0104139 -1.4042345 13.002134 9.433342 -325.7115 0 1567500 -325.71151 -325.71151 -0.92521732 2.2685169 -3.9758391 -1.0683297 -325.71151 0 1567600 -325.71151 -325.71151 1.2018999 0.14377749 -0.080492395 3.5424147 -325.71151 0 1567700 -325.71151 -325.71151 -0.066019008 -0.036220604 0.17881947 -0.34065589 -325.71151 0 1567800 -325.71151 -325.71151 0.099090678 0.090237359 -0.1240331 0.33106777 -325.71151 0 1567868 -325.71151 -325.71151 0.0037257631 -0.0055768734 -0.0052020244 0.021956187 -325.71151 0 Loop time of 5.24393 on 1 procs for 563 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 = -325.710054157 -325.711514161 -325.711514161 Force two-norm initial, final = 0.681531 5.73047e-05 Force max component initial, final = 0.631898 2.74471e-05 Final line search alpha, max atom move = 1 2.74471e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2981 | 4.2981 | 4.2981 | 0.0 | 81.96 Neigh | 0.28 | 0.28 | 0.28 | 0.0 | 5.34 Comm | 0.11326 | 0.11326 | 0.11326 | 0.0 | 2.16 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 0.02 Other | | 0.5512 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 63 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567868 -325.79736 -325.79736 -86.112859 284.57212 35.254375 -578.16507 -325.79736 0 1567900 -325.79945 -325.79945 41.83522 -48.586092 25.864961 148.22679 -325.79945 0 1568000 -325.79962 -325.79962 -2.2822072 3.332817 -5.06003 -5.1194088 -325.79962 0 1568100 -325.79962 -325.79962 0.0095003625 0.048862083 -1.0761936 1.0558326 -325.79962 0 1568200 -325.79962 -325.79962 0.74083705 -0.10731187 1.6019331 0.72788996 -325.79962 0 1568300 -325.79962 -325.79962 0.048953661 0.073231885 0.010242152 0.063386947 -325.79962 0 1568400 -325.79962 -325.79962 0.0013910805 0.0011998819 0.0017573328 0.0012160268 -325.79962 0 1568428 -325.79962 -325.79962 0.0017777725 0.00042880432 -0.0016616472 0.0065661603 -325.79962 0 Loop time of 5.32879 on 1 procs for 560 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.797356349 -325.799622869 -325.799622869 Force two-norm initial, final = 0.835465 8.56148e-06 Force max component initial, final = 0.722613 8.20732e-06 Final line search alpha, max atom move = 1 8.20732e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2807 | 4.2807 | 4.2807 | 0.0 | 80.33 Neigh | 0.30924 | 0.30924 | 0.30924 | 0.0 | 5.80 Comm | 0.2145 | 0.2145 | 0.2145 | 0.0 | 4.03 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.021584 | 0.021584 | 0.021584 | 0.0 | 0.41 Other | | 0.5025 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568428 -325.90742 -325.90742 -125.05417 319.2821 46.690023 -741.13464 -325.90742 0 1568500 -325.91106 -325.91106 -87.955337 -42.349748 -72.648514 -148.86775 -325.91106 0 1568600 -325.91112 -325.91112 0.22599356 -1.7052237 -0.37983601 2.7630404 -325.91112 0 1568700 -325.91113 -325.91113 -0.41134132 -0.012210629 -1.2095636 -0.012249719 -325.91113 0 1568800 -325.91113 -325.91113 0.042136445 -0.79236415 0.69761544 0.22115805 -325.91113 0 1568900 -325.91113 -325.91113 -0.024464442 -0.0020655318 -0.10929182 0.037964031 -325.91113 0 1569000 -325.91113 -325.91113 -0.015975083 -0.012249417 -0.016169123 -0.019506711 -325.91113 0 1569001 -325.91113 -325.91113 0.012412212 0.032194335 -0.015499641 0.020541943 -325.91113 0 Loop time of 5.39924 on 1 procs for 573 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 = -325.907419395 -325.911128366 -325.911128366 Force two-norm initial, final = 1.04623 5.9132e-05 Force max component initial, final = 0.926159 4.02166e-05 Final line search alpha, max atom move = 1 4.02166e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3986 | 4.3986 | 4.3986 | 0.0 | 81.47 Neigh | 0.37893 | 0.37893 | 0.37893 | 0.0 | 7.02 Comm | 0.17147 | 0.17147 | 0.17147 | 0.0 | 3.18 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0011983 | 0.0011983 | 0.0011983 | 0.0 | 0.02 Other | | 0.4488 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569001 -326.0385 -326.0385 -226.29937 256.09733 52.84421 -987.83964 -326.0385 0 1569100 -326.04427 -326.04427 -1.7602906 -0.89086756 -1.8891949 -2.5008094 -326.04427 0 1569200 -326.04431 -326.04431 -0.15038361 -0.48711 -0.060181092 0.096140259 -326.04431 0 1569300 -326.04431 -326.04431 -0.088112554 -0.59480003 -0.27736655 0.60782892 -326.04431 0 1569400 -326.04431 -326.04431 -0.0020298748 -0.010638271 -0.0042610137 0.0088096606 -326.04431 0 1569500 -326.04431 -326.04431 -1.6454885e-08 1.5445102e-06 -1.8838702e-06 2.899954e-07 -326.04431 0 1569600 -326.04431 -326.04431 -1.4337682e-08 -6.1001218e-08 4.1548916e-08 -2.3560743e-08 -326.04431 0 1569634 -326.04431 -326.04431 -4.7059195e-08 5.175315e-08 -1.1066418e-07 -8.2266555e-08 -326.04431 0 Loop time of 5.93031 on 1 procs for 633 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 = -326.038502243 -326.044311297 -326.044311297 Force two-norm initial, final = 1.31849 1.8736e-10 Force max component initial, final = 1.2342 1.38228e-10 Final line search alpha, max atom move = 1 1.38228e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8112 | 4.8112 | 4.8112 | 0.0 | 81.13 Neigh | 0.39715 | 0.39715 | 0.39715 | 0.0 | 6.70 Comm | 0.17437 | 0.17437 | 0.17437 | 0.0 | 2.94 Output | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.02 Modify | 0.021774 | 0.021774 | 0.021774 | 0.0 | 0.37 Other | | 0.5247 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569634 -326.18801 -326.18801 -252.43274 272.54081 72.718691 -1102.5577 -326.18801 0 1569700 -326.19525 -326.19525 -4.354191 -3.6466493 0.96849502 -10.384419 -326.19525 0 1569800 -326.19545 -326.19545 0.52371585 -0.65861596 0.29526909 1.9344944 -326.19545 0 1569900 -326.19545 -326.19545 -1.1526152 1.0577293 -1.992902 -2.5226728 -326.19545 0 1570000 -326.19545 -326.19545 0.026334444 -0.55395049 0.26241502 0.3705388 -326.19545 0 1570100 -326.19545 -326.19545 -0.080466094 0.13508907 -0.60161146 0.22512411 -326.19545 0 1570200 -326.19545 -326.19545 -0.052464978 -0.18626542 -0.098885223 0.12775571 -326.19545 0 1570300 -326.19545 -326.19545 -0.0048039632 -0.027011871 0.017559748 -0.0049597664 -326.19545 0 1570400 -326.19545 -326.19545 0.032076609 -0.090715484 0.10259466 0.08435065 -326.19545 0 1570500 -326.19545 -326.19545 -0.00020790098 -0.00059374883 0.0014637111 -0.0014936652 -326.19545 0 1570518 -326.19545 -326.19545 -0.00014146973 -0.00022640544 -0.00014189302 -5.611072e-05 -326.19545 0 Loop time of 8.13307 on 1 procs for 884 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 = -326.18800884 -326.195450732 -326.195450732 Force two-norm initial, final = 1.46928 4.63368e-07 Force max component initial, final = 1.37709 2.82628e-07 Final line search alpha, max atom move = 1 2.82628e-07 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5305 | 6.5305 | 6.5305 | 0.0 | 80.30 Neigh | 0.42284 | 0.42284 | 0.42284 | 0.0 | 5.20 Comm | 0.21208 | 0.21208 | 0.21208 | 0.0 | 2.61 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.083717 | 0.083717 | 0.083717 | 0.0 | 1.03 Other | | 0.8836 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570518 -326.35357 -326.35357 -207.45582 407.00253 130.7001 -1160.0701 -326.35357 0 1570600 -326.36176 -326.36176 -40.932187 -32.947142 -121.92706 32.077641 -326.36176 0 1570700 -326.36208 -326.36208 -4.2946136 14.943095 -0.61547341 -27.211463 -326.36208 0 1570800 -326.3621 -326.3621 6.6177792 5.4717716 3.4706232 10.910943 -326.3621 0 1570900 -326.3621 -326.3621 -0.91384042 -3.1025309 -2.2946983 2.655708 -326.3621 0 1571000 -326.3621 -326.3621 -0.31103864 -0.12764235 -0.23322713 -0.57224644 -326.3621 0 1571100 -326.3621 -326.3621 -0.082747809 -0.15160214 -0.35346594 0.25682466 -326.3621 0 1571200 -326.3621 -326.3621 0.020157819 0.020229623 0.058845876 -0.018602042 -326.3621 0 1571281 -326.3621 -326.3621 -0.0032003719 0.0037616301 -0.011380725 -0.0019820212 -326.3621 0 Loop time of 7.43926 on 1 procs for 763 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 = -326.353572098 -326.362103446 -326.362103446 Force two-norm initial, final = 1.59366 1.53184e-05 Force max component initial, final = 1.44841 1.42059e-05 Final line search alpha, max atom move = 1 1.42059e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6795 | 5.6795 | 5.6795 | 0.0 | 76.35 Neigh | 0.79193 | 0.79193 | 0.79193 | 0.0 | 10.65 Comm | 0.22603 | 0.22603 | 0.22603 | 0.0 | 3.04 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.017918 | 0.017918 | 0.017918 | 0.0 | 0.24 Other | | 0.7236 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 165 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571281 -326.52939 -326.52939 -288.06524 241.00916 125.43348 -1230.6384 -326.52939 0 1571300 -326.53771 -326.53771 -165.35373 -92.381119 -181.5594 -222.12067 -326.53771 0 1571400 -326.53922 -326.53922 -11.337929 -34.758393 11.698385 -10.953778 -326.53922 0 1571500 -326.53925 -326.53925 0.61854231 0.30524961 -0.64126353 2.1916409 -326.53925 0 1571600 -326.53925 -326.53925 -0.72420166 -1.9026872 -0.67841541 0.4084976 -326.53925 0 1571700 -326.53925 -326.53925 0.35661394 0.34576968 0.52304171 0.20103044 -326.53925 0 1571800 -326.53925 -326.53925 -0.00077526833 0.0014366278 -0.00058406171 -0.003178371 -326.53925 0 1571846 -326.53925 -326.53925 0.0027141959 0.0021204003 0.0028736526 0.0031485348 -326.53925 0 Loop time of 5.29557 on 1 procs for 565 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.529385929 -326.539252992 -326.539252992 Force two-norm initial, final = 1.62972 7.80645e-06 Force max component initial, final = 1.53605 3.93057e-06 Final line search alpha, max atom move = 1 3.93057e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1243 | 4.1243 | 4.1243 | 0.0 | 77.88 Neigh | 0.36017 | 0.36017 | 0.36017 | 0.0 | 6.80 Comm | 0.1996 | 0.1996 | 0.1996 | 0.0 | 3.77 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.01 Modify | 0.0014582 | 0.0014582 | 0.0014582 | 0.0 | 0.03 Other | | 0.6095 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19602 ave 19602 max 19602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19602 Ave neighs/atom = 168.983 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571846 -326.7086 -326.7086 -355.3991 104.37558 156.05907 -1326.632 -326.7086 0 1571900 -326.71865 -326.71865 -112.07346 -73.263256 -78.10758 -184.84954 -326.71865 0 1572000 -326.71957 -326.71957 -7.127882 -2.5945657 -4.8896872 -13.899393 -326.71957 0 1572100 -326.71963 -326.71963 -0.56810419 1.1626989 2.5910244 -5.4580358 -326.71963 0 1572200 -326.71964 -326.71964 -0.67897224 -0.15514851 -1.8885859 0.0068177152 -326.71964 0 1572300 -326.71964 -326.71964 -0.22105939 -0.60706283 -0.90197294 0.84585758 -326.71964 0 1572400 -326.71964 -326.71964 -0.091000821 -0.093256796 0.25809516 -0.43784083 -326.71964 0 1572500 -326.71964 -326.71964 -0.024071888 0.013314143 -0.16448367 0.078953867 -326.71964 0 1572564 -326.71964 -326.71964 -0.00048804163 0.035433673 0.030960924 -0.067858722 -326.71964 0 Loop time of 7.54411 on 1 procs for 718 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 = -326.708603301 -326.719636937 -326.719636937 Force two-norm initial, final = 1.72863 0.00010485 Force max component initial, final = 1.65523 8.46811e-05 Final line search alpha, max atom move = 1 8.46811e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.428 | 5.428 | 5.428 | 0.0 | 71.95 Neigh | 1.1564 | 1.1564 | 1.1564 | 0.0 | 15.33 Comm | 0.3788 | 0.3788 | 0.3788 | 0.0 | 5.02 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0014946 | 0.0014946 | 0.0014946 | 0.0 | 0.02 Other | | 0.5792 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 282 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572564 -326.88636 -326.88636 -382.151 -52.38474 198.66347 -1292.7317 -326.88636 0 1572600 -326.89615 -326.89615 -10.964618 -4.3552324 -3.1814907 -25.357131 -326.89615 0 1572700 -326.89702 -326.89702 -0.86469464 0.045487554 -1.3943159 -1.2452556 -326.89702 0 1572800 -326.89703 -326.89703 0.22885083 0.25581637 -0.26074677 0.69148288 -326.89703 0 1572900 -326.89703 -326.89703 1.0013698 1.1579638 1.8621837 -0.016038004 -326.89703 0 1573000 -326.89703 -326.89703 0.07241974 0.056697336 0.1024821 0.058079786 -326.89703 0 1573100 -326.89703 -326.89703 -1.2897165e-05 0.00032530179 -0.00039109775 2.7104462e-05 -326.89703 0 1573200 -326.89703 -326.89703 -7.8791412e-07 -3.8115103e-06 1.8478261e-06 -4.0005807e-07 -326.89703 0 1573300 -326.89703 -326.89703 -8.2408518e-08 -8.3680733e-08 -1.5577113e-07 -7.7736881e-09 -326.89703 0 1573344 -326.89703 -326.89703 1.8793379e-08 3.6114287e-08 2.2681628e-08 -2.4157769e-09 -326.89703 0 Loop time of 7.19889 on 1 procs for 780 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 = -326.886362746 -326.897027368 -326.897027368 Force two-norm initial, final = 1.68862 1.05125e-10 Force max component initial, final = 1.61223 4.50165e-11 Final line search alpha, max atom move = 1 4.50165e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8926 | 5.8926 | 5.8926 | 0.0 | 81.85 Neigh | 0.38735 | 0.38735 | 0.38735 | 0.0 | 5.38 Comm | 0.16606 | 0.16606 | 0.16606 | 0.0 | 2.31 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.0019362 | 0.0019362 | 0.0019362 | 0.0 | 0.03 Other | | 0.7507 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19614 ave 19614 max 19614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19614 Ave neighs/atom = 169.086 Neighbor list builds = 91 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573344 -327.05416 -327.05416 -297.20472 -64.795615 260.70592 -1087.5245 -327.05416 0 1573400 -327.06205 -327.06205 55.071186 76.215008 -7.0120203 96.01057 -327.06205 0 1573500 -327.06239 -327.06239 -1.2851477 -4.0028513 6.0106134 -5.8632051 -327.06239 0 1573600 -327.06241 -327.06241 -1.146061 0.10440488 -0.0047574967 -3.5378303 -327.06241 0 1573700 -327.06241 -327.06241 0.35057969 -1.654709 1.0990188 1.6074292 -327.06241 0 1573800 -327.06241 -327.06241 -0.037777936 -0.10653138 -0.071569829 0.064767405 -327.06241 0 1573900 -327.06241 -327.06241 0.002104374 0.0084537571 0.099624172 -0.10176481 -327.06241 0 1574000 -327.06241 -327.06241 -0.046956137 -0.024093781 -0.074049776 -0.042724855 -327.06241 0 1574100 -327.06241 -327.06241 -5.152187e-06 -1.9779117e-05 -0.00013102723 0.00013534979 -327.06241 0 1574155 -327.06241 -327.06241 7.4861301e-08 -4.7608824e-07 6.5105748e-07 4.961466e-08 -327.06241 0 Loop time of 7.5445 on 1 procs for 811 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 = -327.0541566 -327.062412456 -327.062412456 Force two-norm initial, final = 1.44955 1.02044e-09 Force max component initial, final = 1.3557 8.11229e-10 Final line search alpha, max atom move = 1 8.11229e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0991 | 6.0991 | 6.0991 | 0.0 | 80.84 Neigh | 0.51083 | 0.51083 | 0.51083 | 0.0 | 6.77 Comm | 0.25868 | 0.25868 | 0.25868 | 0.0 | 3.43 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.022219 | 0.022219 | 0.022219 | 0.0 | 0.29 Other | | 0.6534 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19626 ave 19626 max 19626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19626 Ave neighs/atom = 169.19 Neighbor list builds = 124 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574155 -327.19576 -327.19576 -221.39016 -93.236709 322.65714 -893.59091 -327.19576 0 1574200 -327.20116 -327.20116 -2.9270485 -10.016477 -23.229034 24.464366 -327.20116 0 1574300 -327.20148 -327.20148 2.4679694 3.8628603 4.8013899 -1.2603421 -327.20148 0 1574400 -327.20149 -327.20149 0.0044231879 -0.42715732 3.3571793e-05 0.44039331 -327.20149 0 1574500 -327.20149 -327.20149 0.019364731 -0.062542448 0.097232537 0.023404103 -327.20149 0 1574600 -327.20149 -327.20149 -4.1212713e-05 -6.0194284e-05 8.2299875e-05 -0.00014574373 -327.20149 0 1574700 -327.20149 -327.20149 -0.00011353821 -0.00026841075 -0.00018333101 0.00011112713 -327.20149 0 1574800 -327.20149 -327.20149 -1.4500371e-07 -2.306608e-06 -3.4675943e-07 2.2183563e-06 -327.20149 0 1574812 -327.20149 -327.20149 7.0949858e-09 -2.3787565e-08 8.2081631e-08 -3.7009108e-08 -327.20149 0 Loop time of 6.08563 on 1 procs for 657 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.195760707 -327.2014868 -327.2014868 Force two-norm initial, final = 1.23284 2.27789e-10 Force max component initial, final = 1.11357 1.02244e-10 Final line search alpha, max atom move = 1 1.02244e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9955 | 4.9955 | 4.9955 | 0.0 | 82.09 Neigh | 0.32921 | 0.32921 | 0.32921 | 0.0 | 5.41 Comm | 0.15692 | 0.15692 | 0.15692 | 0.0 | 2.58 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.021806 | 0.021806 | 0.021806 | 0.0 | 0.36 Other | | 0.582 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574812 -327.3015 -327.3015 -164.54142 -210.80596 378.54714 -661.36544 -327.3015 0 1574900 -327.3047 -327.3047 10.319749 34.662537 -4.6662549 0.96296543 -327.3047 0 1575000 -327.30476 -327.30476 0.12614664 0.24169825 0.46128243 -0.32454075 -327.30476 0 1575100 -327.30476 -327.30476 -0.15110809 -0.078565884 0.067394114 -0.44215251 -327.30476 0 1575200 -327.30476 -327.30476 -0.049564515 -0.081144282 -0.02936309 -0.038186174 -327.30476 0 1575300 -327.30476 -327.30476 -0.010675816 0.0041016865 0.0061259319 -0.042255065 -327.30476 0 1575311 -327.30476 -327.30476 -0.008219522 -0.003560909 -0.011554304 -0.0095433531 -327.30476 0 Loop time of 4.84105 on 1 procs for 499 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 = -327.301503544 -327.304757786 -327.304757786 Force two-norm initial, final = 1.01452 2.04872e-05 Force max component initial, final = 0.823979 1.43889e-05 Final line search alpha, max atom move = 1 1.43889e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7448 | 3.7448 | 3.7448 | 0.0 | 77.36 Neigh | 0.49139 | 0.49139 | 0.49139 | 0.0 | 10.15 Comm | 0.24688 | 0.24688 | 0.24688 | 0.0 | 5.10 Output | 0.020562 | 0.020562 | 0.020562 | 0.0 | 0.42 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.02 Other | | 0.3363 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575311 -327.36634 -327.36634 -83.70849 -279.50578 425.5824 -397.20209 -327.36634 0 1575400 -327.36763 -327.36763 15.69901 17.962975 33.435397 -4.3013425 -327.36763 0 1575500 -327.36764 -327.36764 -0.4817242 -0.85794299 -0.17880877 -0.40842085 -327.36764 0 1575600 -327.36764 -327.36764 0.33445706 -0.32526637 0.79812811 0.53050944 -327.36764 0 1575700 -327.36764 -327.36764 0.025328709 0.12125686 -0.016246802 -0.029023931 -327.36764 0 1575800 -327.36764 -327.36764 0.0082971262 0.0052703074 0.01087389 0.0087471809 -327.36764 0 1575896 -327.36764 -327.36764 -0.00013736093 -0.0001573598 -0.00014422093 -0.00011050205 -327.36764 0 Loop time of 5.40139 on 1 procs for 585 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 = -327.366341272 -327.367643775 -327.367643775 Force two-norm initial, final = 0.818073 3.56415e-07 Force max component initial, final = 0.530131 1.96038e-07 Final line search alpha, max atom move = 1 1.96038e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.428 | 4.428 | 4.428 | 0.0 | 81.98 Neigh | 0.25422 | 0.25422 | 0.25422 | 0.0 | 4.71 Comm | 0.17541 | 0.17541 | 0.17541 | 0.0 | 3.25 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.042908 | 0.042908 | 0.042908 | 0.0 | 0.79 Other | | 0.5007 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 78 Dangerous builds = 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 : 1575896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575896 -327.39094 -327.39094 -21.243732 -376.91344 456.32066 -143.13842 -327.39094 0 1575900 -327.39114 -327.39114 -24.035699 -164.08023 58.373604 33.599529 -327.39114 0 1576000 -327.39128 -327.39128 1.9142201 2.5570906 1.5867104 1.5988591 -327.39128 0 1576100 -327.39128 -327.39128 -0.46850203 -0.19186372 -1.3434923 0.12984993 -327.39128 0 1576200 -327.39128 -327.39128 -1.1451483 -1.8525554 -1.1983138 -0.38457568 -327.39128 0 1576300 -327.39128 -327.39128 -0.0038297735 0.0022596457 0.009585559 -0.023334525 -327.39128 0 1576400 -327.39128 -327.39128 0.00096907346 0.0023552155 0.0018273091 -0.0012753043 -327.39128 0 1576500 -327.39128 -327.39128 -5.0397598e-07 -8.8552847e-05 -5.9644028e-05 0.00014668495 -327.39128 0 1576600 -327.39128 -327.39128 6.0988097e-07 5.4126871e-06 7.6000846e-07 -4.3430526e-06 -327.39128 0 1576613 -327.39128 -327.39128 -4.2025333e-07 -5.8081427e-07 -2.6014709e-07 -4.1979862e-07 -327.39128 0 Loop time of 6.56659 on 1 procs for 717 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 = -327.390939046 -327.391280184 -327.391280184 Force two-norm initial, final = 0.760638 1.25625e-09 Force max component initial, final = 0.568372 7.23627e-10 Final line search alpha, max atom move = 1 7.23627e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4211 | 5.4211 | 5.4211 | 0.0 | 82.56 Neigh | 0.25908 | 0.25908 | 0.25908 | 0.0 | 3.95 Comm | 0.27485 | 0.27485 | 0.27485 | 0.0 | 4.19 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.022339 | 0.022339 | 0.022339 | 0.0 | 0.34 Other | | 0.5889 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576613 -327.37969 -327.37969 19.309195 -480.69965 465.82869 72.798544 -327.37969 0 1576700 -327.37995 -327.37995 -0.9968758 0.25920288 -1.0662261 -2.1836042 -327.37995 0 1576800 -327.37996 -327.37996 -0.74283914 -0.047270481 -1.1963377 -0.98490919 -327.37996 0 1576900 -327.37996 -327.37996 0.012499344 0.052679507 -0.025411724 0.010230249 -327.37996 0 1577000 -327.37996 -327.37996 0.005388709 0.0050094637 0.062879445 -0.051722782 -327.37996 0 1577100 -327.37996 -327.37996 0.00039214522 -0.00046369535 0.0013293101 0.00031082093 -327.37996 0 1577105 -327.37996 -327.37996 -0.0012674233 -0.0019585245 -0.00070091204 -0.0011428333 -327.37996 0 Loop time of 4.33762 on 1 procs for 492 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 = -327.379687121 -327.379955838 -327.379955838 Force two-norm initial, final = 0.839338 2.98465e-06 Force max component initial, final = 0.598725 2.44033e-06 Final line search alpha, max atom move = 1 2.44033e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6535 | 3.6535 | 3.6535 | 0.0 | 84.23 Neigh | 0.11265 | 0.11265 | 0.11265 | 0.0 | 2.60 Comm | 0.11729 | 0.11729 | 0.11729 | 0.0 | 2.70 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.02 Other | | 0.453 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 20 Dangerous builds = 11 All done Total wall time: 1:04:18 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.09774 4.09774 4.09774 Created orthogonal box = (0 0 0) to (5.01869 2.89754 137.218) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.69159 5.79508 7.0975 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 2 1 31 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -325.72964 -325.72964 2640.9944 -1824.6627 -1824.6627 11572.309 -325.72964 0 100 -326.53285 -326.53285 -5.0847738 6.6520571 -39.46619 17.559811 -326.53285 0 200 -326.54239 -326.54239 15.02703 -34.891742 42.329971 37.642862 -326.54239 0 300 -326.54461 -326.54461 12.521207 20.012335 16.910307 0.64097969 -326.54461 0 400 -326.60054 -326.60054 789.61336 5367.6133 -805.29591 -2193.4773 -326.60054 0 500 -327.23109 -327.23109 -591.01428 -362.07986 -856.38739 -554.57559 -327.23109 0 600 -327.3226 -327.3226 253.8961 218.41563 906.17007 -362.89741 -327.3226 0 700 -327.35601 -327.35601 29.058645 73.590008 48.561953 -34.976025 -327.35601 0 800 -327.38226 -327.38226 23.968777 59.568753 -179.33172 191.66929 -327.38226 0 900 -327.38845 -327.38845 2.4252007 5.2751914 14.186714 -12.186303 -327.38845 0 1000 -327.39348 -327.39348 -92.119914 -114.66497 -62.19873 -99.496042 -327.39348 0 1100 -327.39799 -327.39799 -121.08792 -129.73364 -83.95045 -149.57968 -327.39799 0 1200 -327.40194 -327.40194 -12.739497 2.487833 -60.629081 19.922757 -327.40194 0 1300 -327.40303 -327.40303 -6.0241023 -6.9537394 -46.918872 35.800304 -327.40303 0 1400 -327.40556 -327.40556 -10.972157 -10.774451 21.009891 -43.15191 -327.40556 0 1500 -327.40574 -327.40574 7.9811879 14.054668 0.1231144 9.7657812 -327.40574 0 1600 -327.40581 -327.40581 3.0672765 10.649136 -6.4278091 4.9805029 -327.40581 0 1700 -327.40583 -327.40583 1.5374648 -1.5062174 0.3607828 5.7578288 -327.40583 0 1800 -327.40583 -327.40583 5.2045981 0.29135097 7.6905576 7.6318857 -327.40583 0 1900 -327.40584 -327.40584 -0.22268434 0.4795582 -0.81384191 -0.33376931 -327.40584 0 2000 -327.40584 -327.40584 1.0622794 0.019839823 1.5069859 1.6600126 -327.40584 0 2100 -327.40584 -327.40584 -0.059061604 0.011967697 0.79673856 -0.98589107 -327.40584 0 2200 -327.40584 -327.40584 0.057691259 0.066545854 0.054392861 0.052135061 -327.40584 0 2300 -327.40584 -327.40584 0.1178425 0.36029672 -0.25696142 0.25019219 -327.40584 0 2332 -327.40584 -327.40584 0.023378724 0.046741003 0.027646386 -0.004251216 -327.40584 0 Loop time of 25.8818 on 1 procs for 2332 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 = -325.729642399 -327.405840583 -327.405840583 Force two-norm initial, final = 15.9738 0.000112012 Force max component initial, final = 14.4126 5.83843e-05 Final line search alpha, max atom move = 1 5.83843e-05 Iterations, force evaluations = 2332 4663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.651 | 17.651 | 17.651 | 0.0 | 68.20 Neigh | 4.9516 | 4.9516 | 4.9516 | 0.0 | 19.13 Comm | 1.5763 | 1.5763 | 1.5763 | 0.0 | 6.09 Output | 0.0020385 | 0.0020385 | 0.0020385 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.701 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19627 ave 19627 max 19627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19627 Ave neighs/atom = 169.198 Neighbor list builds = 1172 Dangerous builds = 709 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2332 -325.69249 -325.69249 2656.7684 2373.1744 -5961.0132 11558.144 -325.69249 0 2400 -326.99106 -326.99106 -1791.1155 -1337.701 -1748.4159 -2287.2296 -326.99106 0 2500 -327.26305 -327.26305 192.93564 411.33862 37.447324 130.02097 -327.26305 0 2600 -327.37512 -327.37512 128.1945 194.4161 102.96701 87.2004 -327.37512 0 2700 -327.38752 -327.38752 -9.893682 -28.763193 -42.799711 41.881857 -327.38752 0 2800 -327.38922 -327.38922 14.667834 8.1727404 30.030005 5.8007579 -327.38922 0 2900 -327.38983 -327.38983 -0.41033349 -8.1111523 11.598366 -4.7182136 -327.38983 0 3000 -327.39139 -327.39139 -0.50434051 -19.431218 -30.531014 48.44921 -327.39139 0 3100 -327.39146 -327.39146 -2.3299547 4.215838 -1.9889822 -9.2167199 -327.39146 0 3200 -327.39156 -327.39156 6.7681658 6.476269 8.3610014 5.4672271 -327.39156 0 3300 -327.39161 -327.39161 5.3796795 3.544191 13.535695 -0.94084758 -327.39161 0 3400 -327.39163 -327.39163 1.9436539 3.0482652 -0.34369311 3.1263895 -327.39163 0 3500 -327.39163 -327.39163 0.94111823 -2.7648815 -0.57188333 6.1601195 -327.39163 0 3600 -327.39164 -327.39164 -0.55237935 -1.4875599 -2.7931674 2.6235892 -327.39164 0 3700 -327.39164 -327.39164 1.5095799 1.2490967 1.1779235 2.1017197 -327.39164 0 3800 -327.39164 -327.39164 -0.12616897 0.14328497 0.59401917 -1.1158111 -327.39164 0 3900 -327.39164 -327.39164 0.49122872 0.50141016 0.33906004 0.63321598 -327.39164 0 4000 -327.39164 -327.39164 -0.54859125 -0.5524805 -0.11159977 -0.9816935 -327.39164 0 4100 -327.39164 -327.39164 0.213612 0.66955204 -0.18796501 0.15924896 -327.39164 0 4200 -327.39164 -327.39164 -0.030845614 -0.28774819 -0.1623799 0.35759125 -327.39164 0 4300 -327.39164 -327.39164 -0.0044407448 -0.024059394 0.022964472 -0.012227312 -327.39164 0 4377 -327.39164 -327.39164 0.0025749883 -0.00057059281 -0.00066705403 0.0089626119 -327.39164 0 Loop time of 20.744 on 1 procs for 2045 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 = -325.692494169 -327.391642675 -327.391642675 Force two-norm initial, final = 17.5156 1.60775e-05 Force max component initial, final = 14.3956 1.11622e-05 Final line search alpha, max atom move = 1 1.11622e-05 Iterations, force evaluations = 2045 4089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.412 | 15.412 | 15.412 | 0.0 | 74.30 Neigh | 2.699 | 2.699 | 2.699 | 0.0 | 13.01 Comm | 0.8166 | 0.8166 | 0.8166 | 0.0 | 3.94 Output | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.815 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 610 Dangerous builds = 371 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4377 -327.39118 -327.39118 0.77071772 -76.793169 76.229227 2.8760956 -327.39118 0 4400 -327.39119 -327.39119 -0.21502065 -0.21902199 -0.18286148 -0.24317848 -327.39119 0 4500 -327.39119 -327.39119 -0.043322236 -0.033663619 -0.030987995 -0.065315093 -327.39119 0 4600 -327.39119 -327.39119 -0.00096338781 -0.00095413416 -0.0011459578 -0.00079007151 -327.39119 0 4700 -327.39119 -327.39119 -0.00059049076 -0.0010836552 -0.00043989197 -0.00024792506 -327.39119 0 4800 -327.39119 -327.39119 6.347593e-07 7.3682672e-07 9.0239075e-07 2.6506043e-07 -327.39119 0 4891 -327.39119 -327.39119 -1.6141264e-09 1.1463062e-09 -8.4425401e-09 2.4538547e-09 -327.39119 0 Loop time of 4.44212 on 1 procs for 514 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 = -327.391184813 -327.391191073 -327.391191073 Force two-norm initial, final = 0.134873 1.23076e-11 Force max component initial, final = 0.095648 1.05148e-11 Final line search alpha, max atom move = 1 1.05148e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9493 | 3.9493 | 3.9493 | 0.0 | 88.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10213 | 0.10213 | 0.10213 | 0.0 | 2.30 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.02 Other | | 0.3894 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 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 : 4891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4891 -327.38985 -327.38985 2.221769 -77.948095 76.204858 8.408544 -327.38985 0 4900 -327.38986 -327.38986 0.75712203 -0.69185918 5.3743866 -2.4111613 -327.38986 0 5000 -327.38986 -327.38986 -0.0078329362 -0.019138586 -0.094558177 0.090197954 -327.38986 0 5100 -327.38986 -327.38986 0.008375852 0.0067705086 0.0097601451 0.0085969024 -327.38986 0 5147 -327.38986 -327.38986 -0.00088555151 -0.0020486875 -0.0072057797 0.0065978126 -327.38986 0 Loop time of 2.19831 on 1 procs for 256 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 = -327.389854341 -327.389861062 -327.389861062 Force two-norm initial, final = 0.136259 1.32007e-05 Force max component initial, final = 0.0970865 8.97451e-06 Final line search alpha, max atom move = 1 8.97451e-06 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9277 | 1.9277 | 1.9277 | 0.0 | 87.69 Neigh | 0.0014138 | 0.0014138 | 0.0014138 | 0.0 | 0.06 Comm | 0.070148 | 0.070148 | 0.070148 | 0.0 | 3.19 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.02 Other | | 0.1985 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 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 : 5147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5147 -327.38768 -327.38768 3.6139899 -78.942746 76.075573 13.709143 -327.38768 0 5200 -327.38769 -327.38769 -0.66233981 -0.64081978 -0.5214554 -0.82474426 -327.38769 0 5300 -327.38769 -327.38769 0.00028174181 -0.0043511676 -0.00042500847 0.0056214015 -327.38769 0 5400 -327.38769 -327.38769 -0.00016189485 -0.00032647605 0.00014959494 -0.00030880343 -327.38769 0 5500 -327.38769 -327.38769 -6.2318135e-07 7.8510959e-06 -5.9673339e-06 -3.7533061e-06 -327.38769 0 5600 -327.38769 -327.38769 1.1832303e-09 6.5820677e-09 2.4809721e-08 -2.7842097e-08 -327.38769 0 5638 -327.38769 -327.38769 3.6043522e-08 2.3256885e-08 1.3656758e-07 -5.1693899e-08 -327.38769 0 Loop time of 4.24558 on 1 procs for 491 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 = -327.387683586 -327.387691131 -327.387691131 Force two-norm initial, final = 0.137749 1.84813e-10 Force max component initial, final = 0.0983256 1.7009e-10 Final line search alpha, max atom move = 1 1.7009e-10 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7035 | 3.7035 | 3.7035 | 0.0 | 87.23 Neigh | 0.024715 | 0.024715 | 0.024715 | 0.0 | 0.58 Comm | 0.063889 | 0.063889 | 0.063889 | 0.0 | 1.50 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.02 Other | | 0.4523 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5638 -327.38471 -327.38471 4.944589 -79.769929 75.864595 18.739101 -327.38471 0 5700 -327.38472 -327.38472 -0.87455113 -2.205432 -0.31939972 -0.098821646 -327.38472 0 5800 -327.38472 -327.38472 0.21652891 -0.027259921 0.34821469 0.32863196 -327.38472 0 5900 -327.38472 -327.38472 -0.0054445598 -0.070192939 0.12553556 -0.071676298 -327.38472 0 6000 -327.38472 -327.38472 0.0037444577 -0.014997302 0.031293241 -0.0050625656 -327.38472 0 6080 -327.38472 -327.38472 0.00060234336 0.0016099657 -0.00038631186 0.00058337622 -327.38472 0 Loop time of 3.84677 on 1 procs for 442 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.384712856 -327.384721533 -327.384721533 Force two-norm initial, final = 0.139295 3.56569e-06 Force max component initial, final = 0.0993562 2.0054e-06 Final line search alpha, max atom move = 1 2.0054e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3078 | 3.3078 | 3.3078 | 0.0 | 85.99 Neigh | 0.019178 | 0.019178 | 0.019178 | 0.0 | 0.50 Comm | 0.10028 | 0.10028 | 0.10028 | 0.0 | 2.61 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.02 Other | | 0.4184 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19639 ave 19639 max 19639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19639 Ave neighs/atom = 169.302 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 : 6080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6080 -327.38098 -327.38098 6.2090148 -80.434211 75.551058 23.510197 -327.38098 0 6100 -327.38099 -327.38099 -0.83987599 -5.6031516 -3.6536045 6.7371281 -327.38099 0 6200 -327.38099 -327.38099 -0.033026817 0.030520154 0.43932323 -0.56892384 -327.38099 0 6300 -327.38099 -327.38099 0.015595542 0.089680905 -0.01947124 -0.023423039 -327.38099 0 6400 -327.38099 -327.38099 -0.05874502 -0.10112963 -0.14645497 0.071349543 -327.38099 0 6500 -327.38099 -327.38099 -0.00019435235 -0.0039990587 0.0042872567 -0.00087125506 -327.38099 0 6516 -327.38099 -327.38099 -0.00024185264 -0.00020612523 -0.00028449704 -0.00023493565 -327.38099 0 Loop time of 3.74885 on 1 procs for 436 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 = -327.380983969 -327.380994022 -327.380994022 Force two-norm initial, final = 0.140833 5.53835e-07 Force max component initial, final = 0.100184 3.54335e-07 Final line search alpha, max atom move = 1 3.54335e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2502 | 3.2502 | 3.2502 | 0.0 | 86.70 Neigh | 0.023493 | 0.023493 | 0.023493 | 0.0 | 0.63 Comm | 0.081927 | 0.081927 | 0.081927 | 0.0 | 2.19 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.02 Other | | 0.3922 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19639 ave 19639 max 19639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19639 Ave neighs/atom = 169.302 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 : 6516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6516 -327.37654 -327.37654 7.4040023 -80.939316 75.144573 28.006749 -327.37654 0 6600 -327.37655 -327.37655 -0.27304359 -1.1076883 -0.022958784 0.31151628 -327.37655 0 6700 -327.37655 -327.37655 -0.005802066 -0.0061948696 -0.010975712 -0.00023561623 -327.37655 0 6800 -327.37655 -327.37655 -0.0010853315 -1.3979712e-05 -0.00030318213 -0.0029388326 -327.37655 0 6802 -327.37655 -327.37655 0.0010395227 -0.0032759777 -0.0018187693 0.0082133152 -327.37655 0 Loop time of 2.5453 on 1 procs for 286 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 = -327.37653997 -327.376551587 -327.376551587 Force two-norm initial, final = 0.142321 1.13112e-05 Force max component initial, final = 0.100814 1.023e-05 Final line search alpha, max atom move = 1 1.023e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1366 | 2.1366 | 2.1366 | 0.0 | 83.94 Neigh | 0.0028598 | 0.0028598 | 0.0028598 | 0.0 | 0.11 Comm | 0.087479 | 0.087479 | 0.087479 | 0.0 | 3.44 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.02 Other | | 0.3176 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19639 ave 19639 max 19639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19639 Ave neighs/atom = 169.302 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 : 6802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6802 -327.37142 -327.37142 8.5314104 -81.28451 74.644951 32.23379 -327.37142 0 6900 -327.37144 -327.37144 0.080943406 -0.052965596 -0.064625787 0.3604216 -327.37144 0 7000 -327.37144 -327.37144 0.00015625016 0.0064976181 0.013648444 -0.019677312 -327.37144 0 7100 -327.37144 -327.37144 0.00051840513 -0.00033108912 0.00082622786 0.0010600767 -327.37144 0 7200 -327.37144 -327.37144 -2.281297e-07 -3.9674323e-05 4.8123397e-05 -9.1334634e-06 -327.37144 0 7236 -327.37144 -327.37144 1.1274877e-06 6.0415476e-07 1.729177e-06 1.0491313e-06 -327.37144 0 Loop time of 3.82392 on 1 procs for 434 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 = -327.371424879 -327.371438195 -327.371438195 Force two-norm initial, final = 0.143718 2.65046e-09 Force max component initial, final = 0.101245 2.15369e-09 Final line search alpha, max atom move = 1 2.15369e-09 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3175 | 3.3175 | 3.3175 | 0.0 | 86.76 Neigh | 0.024713 | 0.024713 | 0.024713 | 0.0 | 0.65 Comm | 0.19967 | 0.19967 | 0.19967 | 0.0 | 5.22 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.02 Other | | 0.2809 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19639 ave 19639 max 19639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19639 Ave neighs/atom = 169.302 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 : 7236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7236 -327.36568 -327.36568 9.5854397 -81.464027 74.059244 36.161102 -327.36568 0 7300 -327.3657 -327.3657 -0.31361826 -0.33283332 -1.0122498 0.40422837 -327.3657 0 7400 -327.3657 -327.3657 0.048741561 -0.0031907339 -0.14527823 0.29469365 -327.3657 0 7500 -327.3657 -327.3657 0.075832089 0.14237139 0.083660796 0.0014640771 -327.3657 0 7600 -327.3657 -327.3657 0.013789757 0.022937944 0.0022061977 0.016225131 -327.3657 0 7666 -327.3657 -327.3657 0.00010426158 -0.0010547751 -0.00063182587 0.0019993857 -327.3657 0 Loop time of 3.70498 on 1 procs for 430 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 = -327.365683452 -327.365698546 -327.365698546 Force two-norm initial, final = 0.144975 7.06277e-06 Force max component initial, final = 0.101469 2.49035e-06 Final line search alpha, max atom move = 1 2.49035e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.141 | 3.141 | 3.141 | 0.0 | 84.78 Neigh | 0.023368 | 0.023368 | 0.023368 | 0.0 | 0.63 Comm | 0.1185 | 0.1185 | 0.1185 | 0.0 | 3.20 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.02 Other | | 0.421 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19639 ave 19639 max 19639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19639 Ave neighs/atom = 169.302 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 : 7666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7666 -327.35936 -327.35936 10.568567 -81.490984 73.384043 39.812642 -327.35936 0 7700 -327.35938 -327.35938 -0.84733572 0.51675435 -0.55507717 -2.5036844 -327.35938 0 7800 -327.35938 -327.35938 -0.067520838 -0.11785243 -0.025595125 -0.059114957 -327.35938 0 7900 -327.35938 -327.35938 -0.0067849493 0.039834277 -0.019947012 -0.040242113 -327.35938 0 8000 -327.35938 -327.35938 -0.00066020158 -0.00090864406 -0.00052822041 -0.00054374028 -327.35938 0 8100 -327.35938 -327.35938 -1.7500968e-09 4.488673e-08 1.34477e-08 -6.3584721e-08 -327.35938 0 8200 -327.35938 -327.35938 -3.5624283e-09 6.5338551e-10 -1.0780792e-08 -5.5987901e-10 -327.35938 0 8232 -327.35938 -327.35938 -9.704926e-09 -1.9795664e-08 -1.4269897e-08 4.9507827e-09 -327.35938 0 Loop time of 4.94702 on 1 procs for 566 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 = -327.359360928 -327.35937783 -327.35937783 Force two-norm initial, final = 0.146073 3.14834e-11 Force max component initial, final = 0.101503 2.46588e-11 Final line search alpha, max atom move = 1 2.46588e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1757 | 4.1757 | 4.1757 | 0.0 | 84.41 Neigh | 0.02332 | 0.02332 | 0.02332 | 0.0 | 0.47 Comm | 0.15856 | 0.15856 | 0.15856 | 0.0 | 3.21 Output | 0.02071 | 0.02071 | 0.02071 | 0.0 | 0.42 Modify | 0.0011635 | 0.0011635 | 0.0011635 | 0.0 | 0.02 Other | | 0.5676 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19639 ave 19639 max 19639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19639 Ave neighs/atom = 169.302 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 : 8232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8232 -327.3525 -327.3525 11.478819 -81.361945 72.62578 43.172622 -327.3525 0 8300 -327.35252 -327.35252 -0.12762419 2.3248324 -1.1887377 -1.5189673 -327.35252 0 8400 -327.35252 -327.35252 0.063507666 -0.81709405 0.11585914 0.8917579 -327.35252 0 8500 -327.35252 -327.35252 -0.51910826 -0.42951721 -0.22513851 -0.90266904 -327.35252 0 8600 -327.35252 -327.35252 -0.032719872 -0.019574176 -0.041209966 -0.037375476 -327.35252 0 8700 -327.35252 -327.35252 -0.00092929386 -0.00087546376 -0.0025684711 0.00065605332 -327.35252 0 8800 -327.35252 -327.35252 -9.0392319e-05 -0.00028388142 -2.2405643e-05 3.5110101e-05 -327.35252 0 8892 -327.35252 -327.35252 -2.998283e-08 1.5045822e-07 -3.1736657e-08 -2.0867006e-07 -327.35252 0 Loop time of 5.77912 on 1 procs for 660 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 = -327.352502798 -327.352521506 -327.352521506 Force two-norm initial, final = 0.146979 6.06353e-10 Force max component initial, final = 0.101344 2.59915e-10 Final line search alpha, max atom move = 1 2.59915e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1073 | 5.1073 | 5.1073 | 0.0 | 88.37 Neigh | 0.020627 | 0.020627 | 0.020627 | 0.0 | 0.36 Comm | 0.10891 | 0.10891 | 0.10891 | 0.0 | 1.88 Output | 0.020616 | 0.020616 | 0.020616 | 0.0 | 0.36 Modify | 0.0013804 | 0.0013804 | 0.0013804 | 0.0 | 0.02 Other | | 0.5203 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19647 ave 19647 max 19647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19647 Ave neighs/atom = 169.371 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 : 8892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8892 -327.34515 -327.34515 12.316175 -81.083208 71.785198 46.246536 -327.34515 0 8900 -327.34517 -327.34517 2.4713846 -8.8232561 8.2878933 7.9495167 -327.34517 0 9000 -327.34517 -327.34517 -1.2260687 0.21430186 -2.4002424 -1.4922655 -327.34517 0 9100 -327.34518 -327.34518 0.38043282 0.052987394 0.28883196 0.7994791 -327.34518 0 9200 -327.34518 -327.34518 -0.14957259 -0.039255263 -0.0099901836 -0.39947233 -327.34518 0 9300 -327.34518 -327.34518 0.0049563654 0.063134786 -0.015271077 -0.032994613 -327.34518 0 9400 -327.34518 -327.34518 8.108726e-06 -9.7852262e-06 -0.00010780344 0.00014191484 -327.34518 0 9500 -327.34518 -327.34518 3.8345851e-06 4.9151359e-06 3.3313835e-06 3.2572359e-06 -327.34518 0 9561 -327.34518 -327.34518 -2.2673853e-07 -5.4980073e-07 -4.8209589e-07 3.5168102e-07 -327.34518 0 Loop time of 5.87384 on 1 procs for 669 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 = -327.345154627 -327.345175084 -327.345175084 Force two-norm initial, final = 0.147673 1.09383e-09 Force max component initial, final = 0.100998 6.84885e-10 Final line search alpha, max atom move = 1 6.84885e-10 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9525 | 4.9525 | 4.9525 | 0.0 | 84.31 Neigh | 0.047913 | 0.047913 | 0.047913 | 0.0 | 0.82 Comm | 0.16638 | 0.16638 | 0.16638 | 0.0 | 2.83 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.01 Modify | 0.0013878 | 0.0013878 | 0.0013878 | 0.0 | 0.02 Other | | 0.7054 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19647 ave 19647 max 19647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19647 Ave neighs/atom = 169.371 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 : 9561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9561 -327.33736 -327.33736 13.080531 -80.657413 70.865901 49.033104 -327.33736 0 9600 -327.33738 -327.33738 3.4567086 2.234439 0.50456923 7.6311175 -327.33738 0 9700 -327.33738 -327.33738 -0.29318372 -1.8193631 1.1728546 -0.23304268 -327.33738 0 9800 -327.33738 -327.33738 0.35492046 0.82293072 0.33385643 -0.092025768 -327.33738 0 9900 -327.33738 -327.33738 0.071647091 0.23637419 -0.13454551 0.11311259 -327.33738 0 10000 -327.33738 -327.33738 -0.0043539003 -0.024399087 0.024928849 -0.013591463 -327.33738 0 10096 -327.33738 -327.33738 -9.1371685e-05 -0.00012729053 -0.00013720707 -9.6174545e-06 -327.33738 0 Loop time of 4.6053 on 1 procs for 535 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 = -327.337361814 -327.337383935 -327.337383935 Force two-norm initial, final = 0.148136 2.65311e-07 Force max component initial, final = 0.100469 1.70902e-07 Final line search alpha, max atom move = 1 1.70902e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9324 | 3.9324 | 3.9324 | 0.0 | 85.39 Neigh | 0.040962 | 0.040962 | 0.040962 | 0.0 | 0.89 Comm | 0.21035 | 0.21035 | 0.21035 | 0.0 | 4.57 Output | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.02 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.02 Other | | 0.4198 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19647 ave 19647 max 19647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19647 Ave neighs/atom = 169.371 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 : 10096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10096 -327.32917 -327.32917 13.772077 -80.088632 69.870799 51.534065 -327.32917 0 10100 -327.32918 -327.32918 -1.1879722 -61.484005 32.051263 25.868825 -327.32918 0 10200 -327.32919 -327.32919 -0.63894352 -0.75583707 -1.0490994 -0.11189403 -327.32919 0 10300 -327.32919 -327.32919 -0.34761626 -0.70075831 -0.57441781 0.23232734 -327.32919 0 10400 -327.32919 -327.32919 -0.0600537 0.21586025 -0.098277836 -0.29774351 -327.32919 0 10500 -327.32919 -327.32919 -0.010665456 -0.01130956 0.029894027 -0.050580836 -327.32919 0 10549 -327.32919 -327.32919 0.0029813239 0.0068173605 0.025904073 -0.023777461 -327.32919 0 Loop time of 3.96688 on 1 procs for 453 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 = -327.329169434 -327.329193101 -327.329193101 Force two-norm initial, final = 0.148354 4.61978e-05 Force max component initial, final = 0.0997614 3.2266e-05 Final line search alpha, max atom move = 1 3.2266e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3498 | 3.3498 | 3.3498 | 0.0 | 84.45 Neigh | 0.087537 | 0.087537 | 0.087537 | 0.0 | 2.21 Comm | 0.15838 | 0.15838 | 0.15838 | 0.0 | 3.99 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.03 Other | | 0.3699 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19647 ave 19647 max 19647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19647 Ave neighs/atom = 169.371 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10549 -327.32062 -327.32062 -19.528908 -99.170714 -1.3312071 41.915196 -327.32062 0 10600 -327.32065 -327.32065 5.9228343 4.7772967 4.9429771 8.048229 -327.32065 0 10700 -327.32065 -327.32065 -0.063780269 -0.12258811 -0.058353685 -0.010399017 -327.32065 0 10779 -327.32065 -327.32065 0.036549766 0.031933822 0.03562983 0.042085645 -327.32065 0 Loop time of 2.03458 on 1 procs for 230 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.320623941 -327.320647127 -327.320647127 Force two-norm initial, final = 0.135035 9.97954e-05 Force max component initial, final = 0.123532 5.24235e-05 Final line search alpha, max atom move = 1 5.24235e-05 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6793 | 1.6793 | 1.6793 | 0.0 | 82.54 Neigh | 0.024707 | 0.024707 | 0.024707 | 0.0 | 1.21 Comm | 0.072841 | 0.072841 | 0.072841 | 0.0 | 3.58 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.02 Other | | 0.2572 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19655 ave 19655 max 19655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19655 Ave neighs/atom = 169.44 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 : 10779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10779 -327.31189 -327.31189 -19.224691 -98.284924 -3.1744012 43.785253 -327.31189 0 10800 -327.3119 -327.3119 2.6097123 3.9559054 2.0969671 1.7762645 -327.3119 0 10900 -327.3119 -327.3119 0.28620204 0.039568328 0.76566541 0.053372386 -327.3119 0 11000 -327.3119 -327.3119 0.0017914598 0.52452187 -0.20220721 -0.31694027 -327.3119 0 11100 -327.31191 -327.31191 -0.023039534 0.19788355 -0.097912965 -0.16908918 -327.31191 0 11200 -327.31191 -327.31191 0.15896888 0.20207845 0.086669979 0.18815821 -327.31191 0 11300 -327.31191 -327.31191 0.03468859 -0.0034624157 0.057081338 0.050446849 -327.31191 0 11348 -327.31191 -327.31191 0.00072897222 -0.00097609061 -0.0020286634 0.0051916707 -327.31191 0 Loop time of 5.00919 on 1 procs for 569 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 = -327.31188757 -327.311905047 -327.311905047 Force two-norm initial, final = 0.135079 7.98127e-06 Force max component initial, final = 0.122431 6.46681e-06 Final line search alpha, max atom move = 1 6.46681e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3174 | 4.3174 | 4.3174 | 0.0 | 86.19 Neigh | 0.0072062 | 0.0072062 | 0.0072062 | 0.0 | 0.14 Comm | 0.17026 | 0.17026 | 0.17026 | 0.0 | 3.40 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.02 Other | | 0.5129 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19655 ave 19655 max 19655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19655 Ave neighs/atom = 169.44 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 : 11348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11348 -327.30287 -327.30287 15.131201 -77.646537 65.741691 57.298449 -327.30287 0 11400 -327.3029 -327.3029 -0.055642075 -0.070027992 0.054519784 -0.15141802 -327.3029 0 11500 -327.3029 -327.3029 -0.013800464 -0.015774373 -0.035014388 0.0093873683 -327.3029 0 11600 -327.3029 -327.3029 0.00064521382 0.0036063438 -0.0007604629 -0.00091023942 -327.3029 0 11700 -327.3029 -327.3029 -2.7700314e-05 -4.6152594e-05 -6.1982598e-06 -3.0750087e-05 -327.3029 0 11800 -327.3029 -327.3029 -1.2408355e-08 6.5740535e-08 -1.0938593e-07 6.4203256e-09 -327.3029 0 11875 -327.3029 -327.3029 -5.1383343e-10 -3.5453699e-09 4.0530416e-09 -2.049172e-09 -327.3029 0 Loop time of 4.71899 on 1 procs for 527 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 = -327.302874725 -327.302901994 -327.302901994 Force two-norm initial, final = 0.146959 8.61478e-12 Force max component initial, final = 0.0967203 5.04852e-12 Final line search alpha, max atom move = 1 5.04852e-12 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8745 | 3.8745 | 3.8745 | 0.0 | 82.10 Neigh | 0.068966 | 0.068966 | 0.068966 | 0.0 | 1.46 Comm | 0.18312 | 0.18312 | 0.18312 | 0.0 | 3.88 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.02 Other | | 0.5911 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19655 ave 19655 max 19655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19655 Ave neighs/atom = 169.44 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 : 11875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11875 -327.29365 -327.29365 15.538343 -76.545484 64.472801 58.687714 -327.29365 0 11900 -327.29367 -327.29367 -4.3416496 3.2965664 -2.9226871 -13.398828 -327.29367 0 12000 -327.29367 -327.29367 0.51587355 0.61244491 2.1700581 -1.2348824 -327.29367 0 12100 -327.29367 -327.29367 0.13327668 0.43091623 0.068160517 -0.099246703 -327.29367 0 12200 -327.29367 -327.29367 -0.071185403 0.083913755 -0.18283005 -0.11463992 -327.29367 0 12300 -327.29367 -327.29367 -2.0673416e-05 0.00011603297 8.1607021e-05 -0.00025966024 -327.29367 0 12400 -327.29367 -327.29367 -5.2524727e-08 1.5367942e-06 -1.9983389e-06 3.0397055e-07 -327.29367 0 12500 -327.29367 -327.29367 -2.0112007e-09 -1.4585044e-09 -1.9569368e-09 -2.6181608e-09 -327.29367 0 12510 -327.29367 -327.29367 5.8265865e-10 1.2121638e-09 9.7075629e-10 -4.3494413e-10 -327.29367 0 Loop time of 5.56115 on 1 procs for 635 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 = -327.293645329 -327.293673461 -327.293673461 Force two-norm initial, final = 0.146111 3.0333e-12 Force max component initial, final = 0.0953502 1.51006e-12 Final line search alpha, max atom move = 1 1.51006e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7676 | 4.7676 | 4.7676 | 0.0 | 85.73 Neigh | 0.075679 | 0.075679 | 0.075679 | 0.0 | 1.36 Comm | 0.18652 | 0.18652 | 0.18652 | 0.0 | 3.35 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0013413 | 0.0013413 | 0.0013413 | 0.0 | 0.02 Other | | 0.5298 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19679 ave 19679 max 19679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19679 Ave neighs/atom = 169.647 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 : 12510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12510 -327.2843 -327.2843 -18.18566 -95.095731 -7.3978852 47.936636 -327.2843 0 12600 -327.28432 -327.28432 0.84920884 2.675246 -0.30397746 0.17635801 -327.28432 0 12700 -327.28432 -327.28432 -0.016130717 -0.04746955 -0.068761243 0.06783864 -327.28432 0 12800 -327.28432 -327.28432 -0.0064091641 -0.040125298 0.046742643 -0.025844837 -327.28432 0 12815 -327.28432 -327.28432 0.001246512 0.0080282671 -0.00014876724 -0.0041399639 -327.28432 0 Loop time of 2.71067 on 1 procs for 305 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 = -327.2842959 -327.2843163 -327.2843163 Force two-norm initial, final = 0.134216 1.46431e-05 Force max component initial, final = 0.11846 1.00011e-05 Final line search alpha, max atom move = 1 1.00011e-05 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2971 | 2.2971 | 2.2971 | 0.0 | 84.74 Neigh | 0.052359 | 0.052359 | 0.052359 | 0.0 | 1.93 Comm | 0.031596 | 0.031596 | 0.031596 | 0.0 | 1.17 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.00 Modify | 0.020998 | 0.020998 | 0.020998 | 0.0 | 0.77 Other | | 0.3085 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19679 ave 19679 max 19679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19679 Ave neighs/atom = 169.647 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12815 -327.27485 -327.27485 15.866413 -74.06125 61.037584 60.622905 -327.27485 0 12900 -327.27488 -327.27488 -0.49379385 -2.0110795 -0.30078709 0.83048504 -327.27488 0 13000 -327.27488 -327.27488 0.1426793 0.51097845 -0.32890834 0.2459678 -327.27488 0 13100 -327.27488 -327.27488 0.53543396 0.40140351 0.89189952 0.31299885 -327.27488 0 13200 -327.27488 -327.27488 0.088353383 0.15346397 0.065777589 0.045818586 -327.27488 0 13300 -327.27488 -327.27488 0.0028776349 -0.0039622146 0.0022205249 0.010374594 -327.27488 0 13400 -327.27488 -327.27488 0.001165734 0.0020535613 0.0013690068 7.4633851e-05 -327.27488 0 13500 -327.27488 -327.27488 3.9451815e-05 5.8490611e-05 -5.0318486e-05 0.00011018332 -327.27488 0 13559 -327.27488 -327.27488 1.7032473e-08 -3.5155263e-07 1.9237458e-07 2.1027548e-07 -327.27488 0 Loop time of 6.57958 on 1 procs for 744 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.274852658 -327.274881828 -327.274881828 Force two-norm initial, final = 0.143128 7.07925e-10 Force max component initial, final = 0.0922555 4.37947e-10 Final line search alpha, max atom move = 1 4.37947e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6019 | 5.6019 | 5.6019 | 0.0 | 85.14 Neigh | 0.071404 | 0.071404 | 0.071404 | 0.0 | 1.09 Comm | 0.20999 | 0.20999 | 0.20999 | 0.0 | 3.19 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0016267 | 0.0016267 | 0.0016267 | 0.0 | 0.02 Other | | 0.6944 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19679 ave 19679 max 19679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19679 Ave neighs/atom = 169.647 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 : 13559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13559 -327.26531 -327.26531 16.073749 -72.619865 59.592377 61.248737 -327.26531 0 13600 -327.26534 -327.26534 -1.0813642 -0.16501172 -3.9878841 0.90880325 -327.26534 0 13700 -327.26534 -327.26534 0.46593871 0.87500438 0.60321149 -0.08039976 -327.26534 0 13800 -327.26534 -327.26534 0.30047032 0.46543251 0.55635186 -0.1203734 -327.26534 0 13900 -327.26534 -327.26534 0.18854023 0.10908106 0.38420216 0.072337464 -327.26534 0 14000 -327.26534 -327.26534 0.0065486405 0.0047980556 0.0096393543 0.0052085117 -327.26534 0 14100 -327.26534 -327.26534 0.00055646094 -0.0028088865 0.0015551952 0.0029230741 -327.26534 0 14200 -327.26534 -327.26534 0.00012639455 4.4567394e-05 0.00018883714 0.0001457791 -327.26534 0 14250 -327.26534 -327.26534 6.9905819e-06 8.1295235e-06 -1.9634307e-06 1.4805653e-05 -327.26534 0 Loop time of 6.05221 on 1 procs for 691 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 = -327.265313242 -327.265342653 -327.265342653 Force two-norm initial, final = 0.141474 2.5533e-08 Force max component initial, final = 0.0904615 1.84429e-08 Final line search alpha, max atom move = 1 1.84429e-08 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3033 | 5.3033 | 5.3033 | 0.0 | 87.63 Neigh | 0.068704 | 0.068704 | 0.068704 | 0.0 | 1.14 Comm | 0.15136 | 0.15136 | 0.15136 | 0.0 | 2.50 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0014696 | 0.0014696 | 0.0014696 | 0.0 | 0.02 Other | | 0.5271 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 10 Dangerous builds = 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 : 14250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14250 -327.25571 -327.25571 16.219593 -71.064751 58.096969 61.626561 -327.25571 0 14300 -327.25574 -327.25574 0.81622163 0.60019273 0.16630061 1.6821716 -327.25574 0 14400 -327.25574 -327.25574 0.066839319 -0.16704507 0.059511529 0.3080515 -327.25574 0 14500 -327.25574 -327.25574 0.0039729297 0.0033657613 0.0010463223 0.0075067056 -327.25574 0 14562 -327.25574 -327.25574 -0.00126501 -0.0015466037 -0.00085863886 -0.0013897874 -327.25574 0 Loop time of 2.75976 on 1 procs for 312 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.255707084 -327.255736545 -327.255736545 Force two-norm initial, final = 0.139545 2.92417e-06 Force max component initial, final = 0.0885257 1.92674e-06 Final line search alpha, max atom move = 1 1.92674e-06 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3419 | 2.3419 | 2.3419 | 0.0 | 84.86 Neigh | 0.04748 | 0.04748 | 0.04748 | 0.0 | 1.72 Comm | 0.11742 | 0.11742 | 0.11742 | 0.0 | 4.25 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.02 Other | | 0.2522 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 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 : 14562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14562 -327.24607 -327.24607 16.303316 -69.410355 56.55364 61.766662 -327.24607 0 14600 -327.2461 -327.2461 0.15764156 1.8742904 -2.9345715 1.5332057 -327.2461 0 14700 -327.2461 -327.2461 -0.035809389 -0.098348176 0.015678105 -0.024758097 -327.2461 0 14800 -327.2461 -327.2461 0.001531369 0.0026585662 0.00039432985 0.0015412109 -327.2461 0 14900 -327.2461 -327.2461 -1.0537646e-05 -0.00016450056 9.895578e-05 3.3931843e-05 -327.2461 0 15000 -327.2461 -327.2461 -1.2246448e-08 -6.4493629e-09 -4.9075488e-08 1.8785508e-08 -327.2461 0 15100 -327.2461 -327.2461 -8.3592379e-10 -1.6794199e-09 1.0087288e-09 -1.8370802e-09 -327.2461 0 15119 -327.2461 -327.2461 -1.711564e-09 -1.6272565e-09 2.0036939e-10 -3.707805e-09 -327.2461 0 Loop time of 4.93871 on 1 procs for 557 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 = -327.246070668 -327.246099983 -327.246099983 Force two-norm initial, final = 0.137354 5.31822e-12 Force max component initial, final = 0.0864663 4.61885e-12 Final line search alpha, max atom move = 1 4.61885e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2108 | 4.2108 | 4.2108 | 0.0 | 85.26 Neigh | 0.051743 | 0.051743 | 0.051743 | 0.0 | 1.05 Comm | 0.15241 | 0.15241 | 0.15241 | 0.0 | 3.09 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.02 Other | | 0.5224 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15119 -327.23644 -327.23644 16.33073 -67.656865 54.967896 61.681159 -327.23644 0 15200 -327.23647 -327.23647 -0.28261837 -0.83526587 -0.18035187 0.16776262 -327.23647 0 15300 -327.23647 -327.23647 0.0025584735 0.028893107 0.023512216 -0.044729902 -327.23647 0 15400 -327.23647 -327.23647 0.016438263 0.095785985 -0.02266404 -0.023807157 -327.23647 0 15500 -327.23647 -327.23647 -0.0033400575 -0.0023019598 -0.0045228233 -0.0031953894 -327.23647 0 15600 -327.23647 -327.23647 -2.1737892e-09 1.3624799e-07 -1.059878e-07 -3.6781555e-08 -327.23647 0 15695 -327.23647 -327.23647 -5.4794591e-09 -6.1901086e-09 -3.3340085e-09 -6.9142603e-09 -327.23647 0 Loop time of 5.06044 on 1 procs for 576 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 = -327.236439132 -327.236468108 -327.236468108 Force two-norm initial, final = 0.134908 1.32947e-11 Force max component initial, final = 0.0842833 8.6133e-12 Final line search alpha, max atom move = 1 8.6133e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3955 | 4.3955 | 4.3955 | 0.0 | 86.86 Neigh | 0.029101 | 0.029101 | 0.029101 | 0.0 | 0.58 Comm | 0.24534 | 0.24534 | 0.24534 | 0.0 | 4.85 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.02 Other | | 0.3891 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 12 Dangerous builds = 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 : 15695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15695 -327.22685 -327.22685 16.300119 -65.813803 53.340079 61.374081 -327.22685 0 15700 -327.22687 -327.22687 10.790834 -2.9672657 22.837329 12.502439 -327.22687 0 15800 -327.22687 -327.22687 -1.006133 0.78923464 -1.5909942 -2.2166393 -327.22687 0 15900 -327.22687 -327.22687 -0.00048326414 0.00059017232 -0.010542732 0.0085027675 -327.22687 0 16000 -327.22687 -327.22687 0.00016472853 6.0567243e-05 -0.0001538755 0.00058749386 -327.22687 0 16034 -327.22687 -327.22687 6.6311106e-05 0.00014782328 -2.5818123e-05 7.6928157e-05 -327.22687 0 Loop time of 3.0528 on 1 procs for 339 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 = -327.226846234 -327.226874691 -327.226874691 Force two-norm initial, final = 0.132214 2.10464e-07 Force max component initial, final = 0.0819886 1.84165e-07 Final line search alpha, max atom move = 1 1.84165e-07 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5454 | 2.5454 | 2.5454 | 0.0 | 83.38 Neigh | 0.093306 | 0.093306 | 0.093306 | 0.0 | 3.06 Comm | 0.185 | 0.185 | 0.185 | 0.0 | 6.06 Output | 0.020514 | 0.020514 | 0.020514 | 0.0 | 0.67 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.02 Other | | 0.2078 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 16 Dangerous builds = 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 : 16034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16034 -327.21732 -327.21732 16.214946 -63.884221 51.673794 60.855265 -327.21732 0 16100 -327.21735 -327.21735 0.59890532 -2.8246225 2.7438882 1.8774502 -327.21735 0 16200 -327.21735 -327.21735 -0.084941858 -0.3884477 0.17280419 -0.039182059 -327.21735 0 16300 -327.21735 -327.21735 -0.012912247 -0.046132265 -0.015508399 0.022903923 -327.21735 0 16381 -327.21735 -327.21735 0.0028908125 0.0027009499 0.011765016 -0.0057935287 -327.21735 0 Loop time of 3.10092 on 1 procs for 347 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 = -327.217324342 -327.217352112 -327.217352112 Force two-norm initial, final = 0.12928 2.0639e-05 Force max component initial, final = 0.0795861 1.46565e-05 Final line search alpha, max atom move = 1 1.46565e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4891 | 2.4891 | 2.4891 | 0.0 | 80.27 Neigh | 0.15701 | 0.15701 | 0.15701 | 0.0 | 5.06 Comm | 0.17074 | 0.17074 | 0.17074 | 0.0 | 5.51 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.02 Other | | 0.2833 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 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 : 16381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16381 -327.2079 -327.2079 16.080041 -61.870344 49.983409 60.12706 -327.2079 0 16400 -327.20793 -327.20793 -4.2099927 -5.5392562 -2.8937768 -4.1969452 -327.20793 0 16500 -327.20793 -327.20793 -1.2428391 -2.0369191 -0.57658885 -1.1150094 -327.20793 0 16600 -327.20793 -327.20793 0.22402434 -0.36963773 0.67432283 0.36738791 -327.20793 0 16700 -327.20793 -327.20793 0.026051153 -0.13786317 0.41615563 -0.200139 -327.20793 0 16800 -327.20793 -327.20793 -0.04865481 -0.070122073 -0.0070676827 -0.068774676 -327.20793 0 16869 -327.20793 -327.20793 0.00027167681 -0.0022139993 0.0025224453 0.0005065844 -327.20793 0 Loop time of 4.29538 on 1 procs for 488 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 = -327.207904445 -327.207931343 -327.207931343 Force two-norm initial, final = 0.126113 6.42309e-06 Force max component initial, final = 0.0770786 3.14244e-06 Final line search alpha, max atom move = 1 3.14244e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8439 | 3.8439 | 3.8439 | 0.0 | 89.49 Neigh | 0.050027 | 0.050027 | 0.050027 | 0.0 | 1.16 Comm | 0.082783 | 0.082783 | 0.082783 | 0.0 | 1.93 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.02 Other | | 0.3174 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16869 -327.19862 -327.19862 15.889548 -59.787214 48.239143 59.216715 -327.19862 0 16900 -327.19864 -327.19864 -1.2596841 -2.317955 -0.48923068 -0.9718667 -327.19864 0 17000 -327.19864 -327.19864 0.0032889003 0.0007029037 -0.041347159 0.050510956 -327.19864 0 17100 -327.19864 -327.19864 0.022084526 0.027468215 0.025944647 0.012840717 -327.19864 0 17200 -327.19864 -327.19864 7.7696882e-05 0.00048726646 0.00033312591 -0.00058730172 -327.19864 0 17300 -327.19864 -327.19864 7.3375606e-08 8.8489177e-08 1.5109072e-07 -1.9453079e-08 -327.19864 0 17317 -327.19864 -327.19864 -2.2633842e-08 -6.8050255e-08 -1.970582e-08 1.9854549e-08 -327.19864 0 Loop time of 4.0018 on 1 procs for 448 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 = -327.19861599 -327.198641939 -327.198641939 Force two-norm initial, final = 0.122726 1.1248e-10 Force max component initial, final = 0.0744846 8.47837e-11 Final line search alpha, max atom move = 1 8.47837e-11 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3831 | 3.3831 | 3.3831 | 0.0 | 84.54 Neigh | 0.073703 | 0.073703 | 0.073703 | 0.0 | 1.84 Comm | 0.12137 | 0.12137 | 0.12137 | 0.0 | 3.03 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.02 Other | | 0.4225 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 16 Dangerous builds = 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 : 17317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17317 -327.18949 -327.18949 15.653349 -57.624053 46.470676 58.113422 -327.18949 0 17400 -327.18951 -327.18951 0.2987098 -0.53392427 0.16910544 1.2609482 -327.18951 0 17500 -327.18951 -327.18951 0.32631181 -0.095500815 0.022981214 1.051455 -327.18951 0 17600 -327.18951 -327.18951 0.20199095 0.35356096 0.36040055 -0.10798865 -327.18951 0 17700 -327.18951 -327.18951 -0.0087394895 -0.00511302 -0.15081242 0.12970698 -327.18951 0 17800 -327.18951 -327.18951 1.6209576e-05 0.00022202327 -0.00013648602 -3.6908526e-05 -327.18951 0 17836 -327.18951 -327.18951 1.6122033e-06 9.7915655e-06 1.7105879e-05 -2.2060835e-05 -327.18951 0 Loop time of 4.55178 on 1 procs for 519 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 = -327.189487199 -327.189512035 -327.189512035 Force two-norm initial, final = 0.119117 3.93667e-08 Force max component initial, final = 0.0724005 2.74841e-08 Final line search alpha, max atom move = 1 2.74841e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8895 | 3.8895 | 3.8895 | 0.0 | 85.45 Neigh | 0.005795 | 0.005795 | 0.005795 | 0.0 | 0.13 Comm | 0.10021 | 0.10021 | 0.10021 | 0.0 | 2.20 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.0013263 | 0.0013263 | 0.0013263 | 0.0 | 0.03 Other | | 0.5548 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19650 ave 19650 max 19650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19650 Ave neighs/atom = 169.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17836 -327.18054 -327.18054 15.371681 -55.394814 44.676405 56.833451 -327.18054 0 17900 -327.18057 -327.18057 1.1902211 0.64014182 0.21571883 2.7148025 -327.18057 0 18000 -327.18057 -327.18057 -0.24889546 -0.092971163 0.30007833 -0.95379356 -327.18057 0 18100 -327.18057 -327.18057 0.12856966 0.10304033 -0.022549999 0.30521865 -327.18057 0 18200 -327.18057 -327.18057 0.0050637618 0.053516544 -0.03918296 0.00085770156 -327.18057 0 18300 -327.18057 -327.18057 7.1765313e-05 4.9292656e-05 6.6454345e-05 9.9548937e-05 -327.18057 0 18400 -327.18057 -327.18057 1.0512496e-06 -1.368382e-05 9.5578116e-06 7.2797577e-06 -327.18057 0 18482 -327.18057 -327.18057 1.4376235e-07 -9.0497965e-07 -1.4934816e-06 2.8297483e-06 -327.18057 0 Loop time of 5.70507 on 1 procs for 646 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 = -327.180544735 -327.180568354 -327.180568354 Force two-norm initial, final = 0.115307 4.17752e-09 Force max component initial, final = 0.070807 3.52545e-09 Final line search alpha, max atom move = 1 3.52545e-09 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0405 | 5.0405 | 5.0405 | 0.0 | 88.35 Neigh | 0.04727 | 0.04727 | 0.04727 | 0.0 | 0.83 Comm | 0.21253 | 0.21253 | 0.21253 | 0.0 | 3.73 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.0013211 | 0.0013211 | 0.0013211 | 0.0 | 0.02 Other | | 0.4032 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18482 -327.17181 -327.17181 15.046518 -53.101521 42.855977 55.385098 -327.17181 0 18500 -327.17183 -327.17183 0.60974769 8.5945766 10.980614 -17.745948 -327.17183 0 18600 -327.17184 -327.17184 0.050438378 -0.057531005 -0.11614026 0.3249864 -327.17184 0 18700 -327.17184 -327.17184 0.070662692 0.30348638 -0.13760731 0.046109011 -327.17184 0 18800 -327.17184 -327.17184 0.02753375 0.10695505 0.092225526 -0.11657932 -327.17184 0 18887 -327.17184 -327.17184 -0.0034160948 -0.0043209374 -0.0026656647 -0.0032616823 -327.17184 0 Loop time of 3.82195 on 1 procs for 405 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 = -327.1718139 -327.17183621 -327.17183621 Force two-norm initial, final = 0.111301 8.65779e-06 Force max component initial, final = 0.0690036 5.38368e-06 Final line search alpha, max atom move = 1 5.38368e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1453 | 3.1453 | 3.1453 | 0.0 | 82.30 Neigh | 0.068532 | 0.068532 | 0.068532 | 0.0 | 1.79 Comm | 0.15433 | 0.15433 | 0.15433 | 0.0 | 4.04 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.02 Other | | 0.4528 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18887 -327.16332 -327.16332 14.676707 -50.752577 41.008918 53.77378 -327.16332 0 18900 -327.16334 -327.16334 -0.33743572 -8.0268326 4.8322155 2.1823099 -327.16334 0 19000 -327.16334 -327.16334 -1.3903602 -2.6545272 -1.0117032 -0.50485005 -327.16334 0 19100 -327.16334 -327.16334 -0.54886307 -0.9021302 -0.55434704 -0.19011197 -327.16334 0 19200 -327.16334 -327.16334 -0.075066997 -0.17495914 -0.37461142 0.32436957 -327.16334 0 19300 -327.16334 -327.16334 0.0026604281 -0.0094398383 0.0060760635 0.011345059 -327.16334 0 19373 -327.16334 -327.16334 -0.0001425638 0.0015030962 -0.00081179724 -0.0011189903 -327.16334 0 Loop time of 4.35399 on 1 procs for 486 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 = -327.163318596 -327.163339524 -327.163339524 Force two-norm initial, final = 0.107109 2.79428e-06 Force max component initial, final = 0.0669971 1.87281e-06 Final line search alpha, max atom move = 1 1.87281e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8968 | 3.8968 | 3.8968 | 0.0 | 89.50 Neigh | 0.0086925 | 0.0086925 | 0.0086925 | 0.0 | 0.20 Comm | 0.14268 | 0.14268 | 0.14268 | 0.0 | 3.28 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.02 Other | | 0.3045 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 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 : 19373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19373 -327.15508 -327.15508 14.274595 -48.337496 39.144401 52.016881 -327.15508 0 19400 -327.1551 -327.1551 -1.1917775 -1.2634819 1.1379469 -3.4497975 -327.1551 0 19500 -327.1551 -327.1551 -0.23911226 -0.87407174 0.61886438 -0.46212942 -327.1551 0 19600 -327.1551 -327.1551 -0.20281627 -0.41547687 -0.1774373 -0.015534641 -327.1551 0 19700 -327.1551 -327.1551 0.18671874 0.043333086 0.32411862 0.19270451 -327.1551 0 19800 -327.1551 -327.1551 -0.00031861164 0.0016972918 0.0016274569 -0.0042805837 -327.1551 0 19900 -327.1551 -327.1551 -0.00046979754 -0.00039400981 -0.00049296379 -0.000522419 -327.1551 0 20000 -327.1551 -327.1551 -6.3262613e-06 -5.9251646e-06 -1.4964816e-05 1.9111964e-06 -327.1551 0 20094 -327.1551 -327.1551 8.9753699e-08 1.1283039e-07 1.4550164e-07 1.0929071e-08 -327.1551 0 Loop time of 6.2699 on 1 procs for 721 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 = -327.155081351 -327.155100837 -327.155100837 Force two-norm initial, final = 0.10274 2.59668e-10 Force max component initial, final = 0.0648092 1.81283e-10 Final line search alpha, max atom move = 1 1.81283e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5717 | 5.5717 | 5.5717 | 0.0 | 88.86 Neigh | 0.0058234 | 0.0058234 | 0.0058234 | 0.0 | 0.09 Comm | 0.17734 | 0.17734 | 0.17734 | 0.0 | 2.83 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.00 Modify | 0.04223 | 0.04223 | 0.04223 | 0.0 | 0.67 Other | | 0.4725 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 8 Dangerous builds = 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 : 20094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20094 -327.14712 -327.14712 13.832604 -45.877619 37.258789 50.116641 -327.14712 0 20100 -327.14714 -327.14714 -4.0882043 -4.4628735 -1.679803 -6.1219364 -327.14714 0 20200 -327.14714 -327.14714 0.61065622 0.47667828 -0.7076204 2.0629108 -327.14714 0 20300 -327.14714 -327.14714 -0.0059849008 0.052834955 -0.046677588 -0.024112069 -327.14714 0 20400 -327.14714 -327.14714 -0.0018699128 -0.0051630034 -0.00018256394 -0.00026417114 -327.14714 0 20500 -327.14714 -327.14714 -3.1752386e-05 0.00014268294 -0.00022250174 -1.5438352e-05 -327.14714 0 20600 -327.14714 -327.14714 4.0301287e-08 1.5349045e-07 -3.1611559e-08 -9.7502775e-10 -327.14714 0 20690 -327.14714 -327.14714 2.6241504e-09 6.5916477e-09 2.5156484e-10 1.0292388e-09 -327.14714 0 Loop time of 5.24643 on 1 procs for 596 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 = -327.147123325 -327.147141328 -327.147141328 Force two-norm initial, final = 0.0982088 1.31714e-11 Force max component initial, final = 0.0624425 8.21319e-12 Final line search alpha, max atom move = 1 8.21319e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6004 | 4.6004 | 4.6004 | 0.0 | 87.69 Neigh | 0.041574 | 0.041574 | 0.041574 | 0.0 | 0.79 Comm | 0.20691 | 0.20691 | 0.20691 | 0.0 | 3.94 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.0012844 | 0.0012844 | 0.0012844 | 0.0 | 0.02 Other | | 0.396 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20690 -327.13946 -327.13946 13.355942 -43.367855 35.354128 48.081553 -327.13946 0 20700 -327.13948 -327.13948 6.5488856 4.2281097 13.089608 2.3289387 -327.13948 0 20800 -327.13948 -327.13948 -0.25748235 0.57868203 -0.53150846 -0.81962062 -327.13948 0 20900 -327.13948 -327.13948 -0.074444775 -0.19874872 0.0040056839 -0.028591293 -327.13948 0 21000 -327.13948 -327.13948 -0.0025946919 -0.003634557 -0.0015069229 -0.0026425957 -327.13948 0 21067 -327.13948 -327.13948 -0.00027278627 -0.0010011916 3.5275912e-05 0.00014755685 -327.13948 0 Loop time of 3.36873 on 1 procs for 377 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.13946434 -327.139480838 -327.139480838 Force two-norm initial, final = 0.0935194 1.35621e-06 Force max component initial, final = 0.0599078 1.2475e-06 Final line search alpha, max atom move = 1 1.2475e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8378 | 2.8378 | 2.8378 | 0.0 | 84.24 Neigh | 0.065221 | 0.065221 | 0.065221 | 0.0 | 1.94 Comm | 0.1166 | 0.1166 | 0.1166 | 0.0 | 3.46 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.00 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.02 Other | | 0.3482 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21067 -327.13212 -327.13212 12.846682 -40.814318 33.432973 45.921391 -327.13212 0 21100 -327.13214 -327.13214 -2.3559734 0.039673592 -1.043992 -6.0636017 -327.13214 0 21200 -327.13214 -327.13214 -0.47746241 -0.26565361 -0.88344403 -0.28328958 -327.13214 0 21300 -327.13214 -327.13214 -0.057032983 0.57170307 -0.53268964 -0.21011238 -327.13214 0 21400 -327.13214 -327.13214 0.1311593 0.012918828 0.19811711 0.18244197 -327.13214 0 21500 -327.13214 -327.13214 0.0051827278 -0.0084452177 0.037112459 -0.013119058 -327.13214 0 21600 -327.13214 -327.13214 -0.026890367 -0.024588026 -0.037646334 -0.018436741 -327.13214 0 21684 -327.13214 -327.13214 -0.002934942 0.00012273281 -0.0058203601 -0.0031071987 -327.13214 0 Loop time of 5.38657 on 1 procs for 617 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.132122901 -327.132137886 -327.132137886 Force two-norm initial, final = 0.0886847 1.27415e-05 Force max component initial, final = 0.0572171 7.25201e-06 Final line search alpha, max atom move = 1 7.25201e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7418 | 4.7418 | 4.7418 | 0.0 | 88.03 Neigh | 0.026225 | 0.026225 | 0.026225 | 0.0 | 0.49 Comm | 0.20144 | 0.20144 | 0.20144 | 0.0 | 3.74 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.00 Modify | 0.021727 | 0.021727 | 0.021727 | 0.0 | 0.40 Other | | 0.3951 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 8 Dangerous builds = 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 : 21684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21684 -327.12512 -327.12512 12.304864 -38.217289 31.49094 43.64094 -327.12512 0 21700 -327.12513 -327.12513 0.041953124 -0.68900524 -0.10356729 0.91843191 -327.12513 0 21800 -327.12513 -327.12513 -0.016828123 -0.0030295914 -0.047003458 -0.0004513184 -327.12513 0 21880 -327.12513 -327.12513 0.00061230481 0.00013011813 0.0015662191 0.00014057718 -327.12513 0 Loop time of 1.73659 on 1 procs for 196 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 = -327.125116232 -327.125129696 -327.125129696 Force two-norm initial, final = 0.083706 5.04398e-06 Force max component initial, final = 0.0543764 1.95149e-06 Final line search alpha, max atom move = 1 1.95149e-06 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3645 | 1.3645 | 1.3645 | 0.0 | 78.58 Neigh | 0.0057628 | 0.0057628 | 0.0057628 | 0.0 | 0.33 Comm | 0.12352 | 0.12352 | 0.12352 | 0.0 | 7.11 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.020723 | 0.020723 | 0.020723 | 0.0 | 1.19 Other | | 0.222 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 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 : 21880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21880 -327.11846 -327.11846 11.741307 -35.583622 29.54888 41.258664 -327.11846 0 21900 -327.11847 -327.11847 1.851008 2.1034624 1.3639636 2.0855981 -327.11847 0 22000 -327.11847 -327.11847 0.040686034 -0.090514009 0.35159838 -0.13902627 -327.11847 0 22100 -327.11847 -327.11847 0.0035909318 -0.0034574715 0.011612511 0.0026177562 -327.11847 0 22200 -327.11847 -327.11847 -7.453817e-06 5.3767531e-05 -4.9615563e-05 -2.651342e-05 -327.11847 0 22300 -327.11847 -327.11847 9.9714968e-09 2.0883528e-08 6.8189004e-08 -5.9158042e-08 -327.11847 0 22400 -327.11847 -327.11847 -8.9500304e-09 -8.3148897e-09 5.5446803e-09 -2.4079882e-08 -327.11847 0 22449 -327.11847 -327.11847 -2.1662474e-09 -9.8533451e-10 -1.5654302e-09 -3.9479773e-09 -327.11847 0 Loop time of 4.97133 on 1 procs for 569 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 = -327.118460223 -327.118472219 -327.118472219 Force two-norm initial, final = 0.0786153 7.01767e-12 Force max component initial, final = 0.0514088 4.91919e-12 Final line search alpha, max atom move = 1 4.91919e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3983 | 4.3983 | 4.3983 | 0.0 | 88.47 Neigh | 0.0029159 | 0.0029159 | 0.0029159 | 0.0 | 0.06 Comm | 0.12538 | 0.12538 | 0.12538 | 0.0 | 2.52 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0012019 | 0.0012019 | 0.0012019 | 0.0 | 0.02 Other | | 0.4433 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 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 : 22449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22449 -327.11217 -327.11217 11.147719 -32.915395 27.585858 38.772693 -327.11217 0 22500 -327.11218 -327.11218 0.20939098 -0.074859632 -0.34321077 1.0462433 -327.11218 0 22600 -327.11218 -327.11218 -0.054263537 -0.37751558 0.40754601 -0.19282104 -327.11218 0 22700 -327.11218 -327.11218 -0.019557004 -0.12877293 0.031730749 0.038371171 -327.11218 0 22800 -327.11218 -327.11218 0.00079321302 0.00044389873 0.0018036909 0.00013204943 -327.11218 0 22900 -327.11218 -327.11218 3.2877322e-06 4.0266327e-06 2.2676237e-06 3.5689402e-06 -327.11218 0 23000 -327.11218 -327.11218 -1.0691081e-08 -5.652393e-09 1.5918233e-08 -4.2339083e-08 -327.11218 0 23100 -327.11218 -327.11218 1.9379911e-09 -2.0951635e-09 -1.5471104e-09 9.4562471e-09 -327.11218 0 23186 -327.11218 -327.11218 -1.387525e-09 -5.7855597e-10 -4.2263229e-09 6.4230382e-10 -327.11218 0 Loop time of 6.45768 on 1 procs for 737 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 = -327.1121696 -327.112180155 -327.112180155 Force two-norm initial, final = 0.0734011 5.77374e-12 Force max component initial, final = 0.0483118 5.2661e-12 Final line search alpha, max atom move = 1 5.2661e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.582 | 5.582 | 5.582 | 0.0 | 86.44 Neigh | 0.067959 | 0.067959 | 0.067959 | 0.0 | 1.05 Comm | 0.19719 | 0.19719 | 0.19719 | 0.0 | 3.05 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0015452 | 0.0015452 | 0.0015452 | 0.0 | 0.02 Other | | 0.6087 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 8 Dangerous builds = 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 : 23186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23186 -327.10626 -327.10626 10.530989 -30.215548 25.613783 36.194734 -327.10626 0 23200 -327.10627 -327.10627 -0.7220606 -1.7131251 2.6113125 -3.0643692 -327.10627 0 23300 -327.10627 -327.10627 -0.055996578 -0.031306608 -0.083402508 -0.053280617 -327.10627 0 23400 -327.10627 -327.10627 0.00097543597 0.0017046394 -0.0014666921 0.0026883606 -327.10627 0 23408 -327.10627 -327.10627 -0.0016350493 -0.0006760025 -0.0023824829 -0.0018466623 -327.10627 0 Loop time of 2.02518 on 1 procs for 222 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 = -327.106257813 -327.106266977 -327.106266977 Force two-norm initial, final = 0.0680814 4.98872e-06 Force max component initial, final = 0.0451001 2.96866e-06 Final line search alpha, max atom move = 1 2.96866e-06 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7979 | 1.7979 | 1.7979 | 0.0 | 88.78 Neigh | 0.0043309 | 0.0043309 | 0.0043309 | 0.0 | 0.21 Comm | 0.068143 | 0.068143 | 0.068143 | 0.0 | 3.36 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.020812 | 0.020812 | 0.020812 | 0.0 | 1.03 Other | | 0.1338 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 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 : 23408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23408 -327.10074 -327.10074 9.8909555 -27.487954 23.629988 33.530833 -327.10074 0 23500 -327.10074 -327.10074 -0.18839999 -0.094537683 -0.6237518 0.15308953 -327.10074 0 23600 -327.10074 -327.10074 -0.11212459 0.17798826 -0.21748999 -0.29687205 -327.10074 0 23700 -327.10074 -327.10074 -0.091427988 -0.074594368 -0.15554152 -0.044148075 -327.10074 0 23800 -327.10074 -327.10074 0.012605765 0.0056060203 0.018104669 0.014106604 -327.10074 0 23900 -327.10074 -327.10074 8.132127e-06 -7.0263408e-05 9.6129363e-05 -1.4695743e-06 -327.10074 0 24000 -327.10074 -327.10074 1.1238171e-06 1.6214924e-06 1.687414e-06 6.2544803e-08 -327.10074 0 24025 -327.10074 -327.10074 -1.4278581e-07 -1.2879641e-07 -1.2059944e-07 -1.7896157e-07 -327.10074 0 Loop time of 5.36231 on 1 procs for 617 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 = -327.100737116 -327.100744953 -327.100744953 Force two-norm initial, final = 0.0626632 3.3969e-10 Force max component initial, final = 0.0417813 2.22995e-10 Final line search alpha, max atom move = 1 2.22995e-10 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.66 | 4.66 | 4.66 | 0.0 | 86.90 Neigh | 0.021857 | 0.021857 | 0.021857 | 0.0 | 0.41 Comm | 0.082202 | 0.082202 | 0.082202 | 0.0 | 1.53 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0013456 | 0.0013456 | 0.0013456 | 0.0 | 0.03 Other | | 0.5967 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 2 Dangerous builds = 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 : 24025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24025 -327.09562 -327.09562 9.2345806 -24.733561 21.642831 30.794472 -327.09562 0 24100 -327.09563 -327.09563 -0.13789725 -0.35651305 -0.10282859 0.045649887 -327.09563 0 24200 -327.09563 -327.09563 -0.17767049 -0.25001214 -0.36432694 0.081327604 -327.09563 0 24300 -327.09563 -327.09563 -0.056865752 0.097229454 0.01170482 -0.27953153 -327.09563 0 24400 -327.09563 -327.09563 -0.010392853 -0.063944838 0.060759745 -0.027993467 -327.09563 0 24454 -327.09563 -327.09563 -0.010831217 -0.00043012857 -0.012700687 -0.019362836 -327.09563 0 Loop time of 3.71523 on 1 procs for 429 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.095618581 -327.09562517 -327.09562517 Force two-norm initial, final = 0.0571644 3.20872e-05 Force max component initial, final = 0.038372 2.41273e-05 Final line search alpha, max atom move = 1 2.41273e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2279 | 3.2279 | 3.2279 | 0.0 | 86.88 Neigh | 0.0014739 | 0.0014739 | 0.0014739 | 0.0 | 0.04 Comm | 0.082539 | 0.082539 | 0.082539 | 0.0 | 2.22 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.02 Other | | 0.4023 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 2 Dangerous builds = 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 : 24454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24454 -327.09102 -327.09102 42.221365 27.82394 58.798961 40.041194 -327.09102 0 24500 -327.09103 -327.09103 0.12119979 1.1385128 -1.0052126 0.23029916 -327.09103 0 24600 -327.09103 -327.09103 -0.69690153 -0.94791986 -0.60690161 -0.53588312 -327.09103 0 24700 -327.09103 -327.09103 -0.22511737 -0.25288707 -0.11931688 -0.30314816 -327.09103 0 24800 -327.09103 -327.09103 -0.23062877 -0.22154209 -0.20987949 -0.26046474 -327.09103 0 24900 -327.09103 -327.09103 -0.00010475555 -0.00010411558 -0.00011027746 -9.9873606e-05 -327.09103 0 25000 -327.09103 -327.09103 -2.9371874e-06 1.9399868e-06 -9.0796711e-06 -1.6718779e-06 -327.09103 0 25047 -327.09103 -327.09103 2.289186e-09 5.2217377e-08 1.5210995e-08 -6.0560814e-08 -327.09103 0 Loop time of 5.18655 on 1 procs for 593 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 = -327.091015044 -327.091026664 -327.091026664 Force two-norm initial, final = 0.096255 2.72771e-10 Force max component initial, final = 0.0732682 7.54659e-11 Final line search alpha, max atom move = 1 7.54659e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4545 | 4.4545 | 4.4545 | 0.0 | 85.89 Neigh | 0.026308 | 0.026308 | 0.026308 | 0.0 | 0.51 Comm | 0.14203 | 0.14203 | 0.14203 | 0.0 | 2.74 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 0.02 Other | | 0.5623 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25047 -327.08695 -327.08695 7.3846291 -19.683709 16.944077 24.893519 -327.08695 0 25100 -327.08695 -327.08695 0.040410702 0.10383413 0.79241042 -0.77501245 -327.08695 0 25200 -327.08695 -327.08695 0.00063001713 -0.0067300863 -0.047565717 0.056185855 -327.08695 0 25300 -327.08695 -327.08695 0.00089948657 0.001015056 0.0011117621 0.00057164163 -327.08695 0 25346 -327.08695 -327.08695 -0.00020507538 -0.00028225144 -0.00012610894 -0.00020686576 -327.08695 0 Loop time of 2.62342 on 1 procs for 299 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 = -327.086948361 -327.086952669 -327.086952669 Force two-norm initial, final = 0.0456777 6.39291e-07 Force max component initial, final = 0.0310206 3.5173e-07 Final line search alpha, max atom move = 1 3.5173e-07 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2909 | 2.2909 | 2.2909 | 0.0 | 87.33 Neigh | 0.0014451 | 0.0014451 | 0.0014451 | 0.0 | 0.06 Comm | 0.014137 | 0.014137 | 0.014137 | 0.0 | 0.54 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.03 Other | | 0.3161 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 25346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25346 -327.0833 -327.0833 6.6863633 -16.87057 14.950142 21.979518 -327.0833 0 25400 -327.0833 -327.0833 -1.7751083 -1.8156273 -2.6749762 -0.83472132 -327.0833 0 25500 -327.0833 -327.0833 0.27266831 0.63633599 0.40750785 -0.22583892 -327.0833 0 25600 -327.0833 -327.0833 -0.22895368 -0.11708385 -0.25068343 -0.31909377 -327.0833 0 25700 -327.0833 -327.0833 0.00087670826 0.0068088544 -0.0069522107 0.002773481 -327.0833 0 25800 -327.0833 -327.0833 -8.5016481e-05 -0.0001148097 -5.1946195e-05 -8.8293551e-05 -327.0833 0 25900 -327.0833 -327.0833 -0.00012120874 -0.00012670036 -0.00010736102 -0.00012956484 -327.0833 0 26000 -327.0833 -327.0833 -4.3151782e-08 -7.1001741e-07 5.6932942e-07 1.1232649e-08 -327.0833 0 26038 -327.0833 -327.0833 -5.6452355e-08 2.4789226e-08 -1.2121881e-07 -7.2927477e-08 -327.0833 0 Loop time of 6.04859 on 1 procs for 692 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 = -327.083300391 -327.083303751 -327.083303751 Force two-norm initial, final = 0.0399851 1.90302e-10 Force max component initial, final = 0.0273896 1.51056e-10 Final line search alpha, max atom move = 1 1.51056e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.311 | 5.311 | 5.311 | 0.0 | 87.81 Neigh | 0.017875 | 0.017875 | 0.017875 | 0.0 | 0.30 Comm | 0.14467 | 0.14467 | 0.14467 | 0.0 | 2.39 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0015347 | 0.0015347 | 0.0015347 | 0.0 | 0.03 Other | | 0.5733 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 2 Dangerous builds = 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 : 26038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26038 -327.08009 -327.08009 39.867409 35.982975 52.433654 31.185596 -327.08009 0 26100 -327.0801 -327.0801 -0.73337004 0.13252243 -1.9041795 -0.42845299 -327.0801 0 26200 -327.0801 -327.0801 -0.32823796 -0.6599698 -0.17463638 -0.1501077 -327.0801 0 26300 -327.0801 -327.0801 -0.073881861 -0.16477386 -0.090488732 0.033617006 -327.0801 0 26374 -327.0801 -327.0801 0.014705306 -0.042672009 -0.0040338513 0.090821779 -327.0801 0 Loop time of 2.99306 on 1 procs for 336 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 = -327.080090635 -327.080099783 -327.080099783 Force two-norm initial, final = 0.0891528 0.000125637 Force max component initial, final = 0.0653402 0.000113181 Final line search alpha, max atom move = 1 0.000113181 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5976 | 2.5976 | 2.5976 | 0.0 | 86.79 Neigh | 0.0043671 | 0.0043671 | 0.0043671 | 0.0 | 0.15 Comm | 0.093846 | 0.093846 | 0.093846 | 0.0 | 3.14 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.02 Other | | 0.2964 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26374 -327.07753 -327.07753 4.7856096 -11.767962 10.241251 15.88354 -327.07753 0 26400 -327.07753 -327.07753 0.18413953 0.1068489 -0.027594038 0.47316373 -327.07753 0 26500 -327.07753 -327.07753 -0.068984938 -0.14815211 0.025381097 -0.084183799 -327.07753 0 26600 -327.07753 -327.07753 -0.070889065 -0.0034620602 -0.21796594 0.0087608024 -327.07753 0 26700 -327.07753 -327.07753 0.047512839 0.083858865 0.015038379 0.043641273 -327.07753 0 26766 -327.07753 -327.07753 0.00024013103 0.0030636362 0.003316059 -0.0056593021 -327.07753 0 Loop time of 3.39439 on 1 procs for 392 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 = -327.077532368 -327.077534123 -327.077534123 Force two-norm initial, final = 0.028289 1.2408e-05 Force max component initial, final = 0.0197941 7.0526e-06 Final line search alpha, max atom move = 1 7.0526e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9881 | 2.9881 | 2.9881 | 0.0 | 88.03 Neigh | 0.0017622 | 0.0017622 | 0.0017622 | 0.0 | 0.05 Comm | 0.15945 | 0.15945 | 0.15945 | 0.0 | 4.70 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.017107 | 0.017107 | 0.017107 | 0.0 | 0.50 Other | | 0.2279 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 2 Dangerous builds = 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 : 26766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26766 -327.07564 -327.07564 71.334954 63.462875 43.037885 107.5041 -327.07564 0 26800 -327.07568 -327.07568 1.481876 -1.3631608 3.1621988 2.6465902 -327.07568 0 26900 -327.07569 -327.07569 0.9073768 1.0161296 -1.8338141 3.5398149 -327.07569 0 27000 -327.07569 -327.07569 0.38503607 2.5445179 0.064259197 -1.4536689 -327.07569 0 27100 -327.07569 -327.07569 0.52562289 -0.14043979 0.60914078 1.1081677 -327.07569 0 27200 -327.07569 -327.07569 -0.11414992 0.0016812437 -0.20731282 -0.1368182 -327.07569 0 27300 -327.07569 -327.07569 -0.0039926636 0.0025889672 -0.0067793174 -0.0077876407 -327.07569 0 27400 -327.07569 -327.07569 -0.00021329068 -0.00023480829 -0.00023033146 -0.00017473228 -327.07569 0 27500 -327.07569 -327.07569 -3.066991e-05 -2.4331362e-05 -3.706692e-05 -3.0611448e-05 -327.07569 0 27551 -327.07569 -327.07569 -8.9989114e-10 1.3952852e-09 -1.3864405e-08 9.7694463e-09 -327.07569 0 Loop time of 6.99891 on 1 procs for 785 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 = -327.075635391 -327.075693444 -327.075693444 Force two-norm initial, final = 0.165666 5.43487e-11 Force max component initial, final = 0.133972 1.72792e-11 Final line search alpha, max atom move = 1 1.72792e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9299 | 5.9299 | 5.9299 | 0.0 | 84.73 Neigh | 0.079094 | 0.079094 | 0.079094 | 0.0 | 1.13 Comm | 0.30074 | 0.30074 | 0.30074 | 0.0 | 4.30 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0016646 | 0.0016646 | 0.0016646 | 0.0 | 0.02 Other | | 0.6872 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 27551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27551 -327.07437 -327.07437 2.5043379 -6.5233137 5.7352798 8.3010476 -327.07437 0 27600 -327.07437 -327.07437 0.16742988 1.3114562 -0.36252216 -0.44664446 -327.07437 0 27700 -327.07437 -327.07437 0.11322752 0.17903566 -0.010689341 0.17133625 -327.07437 0 27800 -327.07437 -327.07437 0.018930488 0.10916123 -0.075980942 0.023611178 -327.07437 0 27822 -327.07437 -327.07437 0.031693075 0.04716177 0.041077218 0.0068402369 -327.07437 0 Loop time of 2.33123 on 1 procs for 271 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 = -327.074365899 -327.0743666 -327.0743666 Force two-norm initial, final = 0.0153759 9.43725e-05 Force max component initial, final = 0.0103455 5.87778e-05 Final line search alpha, max atom move = 1 5.87778e-05 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9307 | 1.9307 | 1.9307 | 0.0 | 82.82 Neigh | 0.017786 | 0.017786 | 0.017786 | 0.0 | 0.76 Comm | 0.091129 | 0.091129 | 0.091129 | 0.0 | 3.91 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.03 Other | | 0.2909 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 27822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27822 -327.07348 -327.07348 1.8158666 -3.6288075 3.7997547 5.2766525 -327.07348 0 27900 -327.07348 -327.07348 0.41630565 0.437598 0.11335143 0.69796752 -327.07348 0 28000 -327.07348 -327.07348 0.10870941 0.17359679 0.029804428 0.12272701 -327.07348 0 28100 -327.07348 -327.07348 0.00083832892 0.0037270674 -0.0024706448 0.0012585641 -327.07348 0 28179 -327.07348 -327.07348 3.3047228e-05 0.00063260919 0.0007120189 -0.0012454864 -327.07348 0 Loop time of 3.16078 on 1 procs for 357 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 = -327.073477185 -327.073477606 -327.073477606 Force two-norm initial, final = 0.00965771 2.23213e-06 Force max component initial, final = 0.00657628 1.55225e-06 Final line search alpha, max atom move = 1 1.55225e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6948 | 2.6948 | 2.6948 | 0.0 | 85.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13159 | 0.13159 | 0.13159 | 0.0 | 4.16 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.00 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.02 Other | | 0.3335 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28179 -327.07303 -327.07303 1.0616476 -0.82558664 1.7823492 2.2281801 -327.07303 0 28200 -327.07303 -327.07303 -0.014711643 -0.075803765 -0.069709928 0.10137876 -327.07303 0 28300 -327.07303 -327.07303 -0.014435864 -0.027680033 -0.012807361 -0.0028201981 -327.07303 0 28400 -327.07303 -327.07303 -1.0234439e-05 2.0762272e-05 -3.518931e-05 -1.6276278e-05 -327.07303 0 28500 -327.07303 -327.07303 -3.3025363e-07 -3.6359282e-06 3.6193875e-06 -9.7422015e-07 -327.07303 0 28600 -327.07303 -327.07303 -7.0252135e-09 -1.2638361e-08 -9.0495806e-09 6.1230075e-10 -327.07303 0 28670 -327.07303 -327.07303 1.5781323e-08 8.5467189e-09 1.096422e-08 2.783303e-08 -327.07303 0 Loop time of 4.29041 on 1 procs for 491 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.073027592 -327.073027865 -327.073027865 Force two-norm initial, final = 0.00428019 4.12903e-11 Force max component initial, final = 0.00277698 3.46883e-11 Final line search alpha, max atom move = 1 3.46883e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6311 | 3.6311 | 3.6311 | 0.0 | 84.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12648 | 0.12648 | 0.12648 | 0.0 | 2.95 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.021733 | 0.021733 | 0.021733 | 0.0 | 0.51 Other | | 0.5109 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28670 -327.07302 -327.07302 0.33854929 2.0234977 -0.19501301 -0.81283684 -327.07302 0 28700 -327.07302 -327.07302 -0.046494968 -0.051428244 -0.0038219007 -0.084234759 -327.07302 0 28800 -327.07302 -327.07302 0.00048154844 0.0044956843 -0.00085699869 -0.0021940403 -327.07302 0 28805 -327.07302 -327.07302 0.007339617 0.0065208896 0.0052158706 0.010282091 -327.07302 0 Loop time of 1.15848 on 1 procs for 135 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 = -327.073017471 -327.073017732 -327.073017732 Force two-norm initial, final = 0.00346888 2.43415e-05 Force max component initial, final = 0.00252189 1.28146e-05 Final line search alpha, max atom move = 1 1.28146e-05 Iterations, force evaluations = 135 270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.033 | 1.033 | 1.033 | 0.0 | 89.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02703 | 0.02703 | 0.02703 | 0.0 | 2.33 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.02 Other | | 0.09806 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28805 -327.07345 -327.07345 -0.37580028 4.8772752 -2.1652418 -3.8394343 -327.07345 0 28900 -327.07345 -327.07345 0.43042404 0.55418564 0.24772126 0.48936523 -327.07345 0 29000 -327.07345 -327.07345 -0.073418346 0.099173091 0.050384671 -0.3698128 -327.07345 0 29100 -327.07345 -327.07345 -0.029845972 0.027934457 -0.15877494 0.041302567 -327.07345 0 29163 -327.07345 -327.07345 0.022624872 0.050061156 0.042646036 -0.024832577 -327.07345 0 Loop time of 3.14039 on 1 procs for 358 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.073446126 -327.073446511 -327.073446511 Force two-norm initial, final = 0.00861291 8.81685e-05 Force max component initial, final = 0.00607855 6.23911e-05 Final line search alpha, max atom move = 1 6.23911e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.682 | 2.682 | 2.682 | 0.0 | 85.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1372 | 0.1372 | 0.1372 | 0.0 | 4.37 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.02 Other | | 0.3203 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29163 -327.07431 -327.07431 -1.0789504 7.7631899 -4.1012426 -6.8987986 -327.07431 0 29200 -327.07431 -327.07431 -0.55854804 -0.66085971 0.071257077 -1.0860415 -327.07431 0 29300 -327.07431 -327.07431 0.048496156 -0.013198762 0.026289086 0.13239815 -327.07431 0 29365 -327.07431 -327.07431 0.011953205 0.014528299 0.0060401548 0.01529116 -327.07431 0 Loop time of 1.74902 on 1 procs for 202 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 = -327.074311812 -327.074312451 -327.074312451 Force two-norm initial, final = 0.0143427 3.84483e-05 Force max component initial, final = 0.00967527 1.90574e-05 Final line search alpha, max atom move = 1 1.90574e-05 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5032 | 1.5032 | 1.5032 | 0.0 | 85.94 Neigh | 0.0014482 | 0.0014482 | 0.0014482 | 0.0 | 0.08 Comm | 0.050645 | 0.050645 | 0.050645 | 0.0 | 2.90 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.02 Other | | 0.1932 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 2 Dangerous builds = 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 : 29365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29365 -327.07589 -327.07589 65.364777 82.810935 28.596807 84.686588 -327.07589 0 29400 -327.07593 -327.07593 2.6907732 1.2208043 1.2356104 5.615905 -327.07593 0 29500 -327.07594 -327.07594 -0.72037085 -1.1356596 -0.45933154 -0.56612145 -327.07594 0 29600 -327.07594 -327.07594 0.65022224 -0.24081636 -0.17346176 2.3649448 -327.07594 0 29700 -327.07594 -327.07594 -0.3898178 -0.8513989 -0.49593376 0.17787927 -327.07594 0 29800 -327.07594 -327.07594 0.31273945 0.7702139 0.61118778 -0.44318334 -327.07594 0 29867 -327.07594 -327.07594 0.0032081568 -0.0029199259 -0.0037558027 0.016300199 -327.07594 0 Loop time of 4.52509 on 1 procs for 502 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 = -327.075890777 -327.075941689 -327.075941689 Force two-norm initial, final = 0.152821 3.09796e-05 Force max component initial, final = 0.105545 2.03156e-05 Final line search alpha, max atom move = 1 2.03156e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7902 | 3.7902 | 3.7902 | 0.0 | 83.76 Neigh | 0.12068 | 0.12068 | 0.12068 | 0.0 | 2.67 Comm | 0.15035 | 0.15035 | 0.15035 | 0.0 | 3.32 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.02 Other | | 0.4626 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 29867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29867 -327.07802 -327.07802 -3.3265613 12.823314 -8.5792801 -14.223717 -327.07802 0 29900 -327.07802 -327.07802 -0.27034778 -0.61954316 0.051769283 -0.24326947 -327.07802 0 30000 -327.07802 -327.07802 -0.15067131 -0.19413374 -0.30183015 0.043949943 -327.07802 0 30100 -327.07802 -327.07802 -0.078275767 -0.11130602 -0.099098489 -0.024422793 -327.07802 0 30180 -327.07802 -327.07802 0.0032795052 -0.0088190659 -0.0085903266 0.027247908 -327.07802 0 Loop time of 2.73991 on 1 procs for 313 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 = -327.078022918 -327.078024536 -327.078024536 Force two-norm initial, final = 0.0267198 4.30253e-05 Force max component initial, final = 0.0177281 3.39613e-05 Final line search alpha, max atom move = 0.5 1.69807e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4333 | 2.4333 | 2.4333 | 0.0 | 88.81 Neigh | 0.0043819 | 0.0043819 | 0.0043819 | 0.0 | 0.16 Comm | 0.10887 | 0.10887 | 0.10887 | 0.0 | 3.97 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.03 Other | | 0.1926 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 30180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30180 -327.08074 -327.08074 -38.398399 -34.91352 -50.727258 -29.554419 -327.08074 0 30200 -327.08075 -327.08075 -0.75795677 -1.2845859 -0.95703038 -0.032254072 -327.08075 0 30300 -327.08075 -327.08075 0.32064237 0.21705563 0.67068827 0.074183199 -327.08075 0 30400 -327.08075 -327.08075 -0.066774178 0.02499718 0.0020643604 -0.22738407 -327.08075 0 30500 -327.08075 -327.08075 5.1171186e-05 -0.098937038 -0.044959547 0.1440501 -327.08075 0 30600 -327.08075 -327.08075 -0.0003370136 -0.0061772609 0.0060189531 -0.00085273303 -327.08075 0 30697 -327.08075 -327.08075 1.5863746e-07 3.7018416e-07 -9.2792083e-07 1.0336491e-06 -327.08075 0 Loop time of 4.76583 on 1 procs for 517 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.080738228 -327.080747096 -327.080747096 Force two-norm initial, final = 0.0860477 1.08997e-08 Force max component initial, final = 0.0632252 2.30134e-09 Final line search alpha, max atom move = 1 2.30134e-09 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2558 | 4.2558 | 4.2558 | 0.0 | 89.30 Neigh | 0.045116 | 0.045116 | 0.045116 | 0.0 | 0.95 Comm | 0.04542 | 0.04542 | 0.04542 | 0.0 | 0.95 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.00 Modify | 0.033737 | 0.033737 | 0.033737 | 0.0 | 0.71 Other | | 0.3856 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 30697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30697 -327.08388 -327.08388 -5.1928568 17.890371 -13.19801 -20.270932 -327.08388 0 30700 -327.08388 -327.08388 1.2686606 -4.3827599 13.001406 -4.8126644 -327.08388 0 30800 -327.08389 -327.08389 -0.48657068 -1.0291488 -0.37397271 -0.056590505 -327.08389 0 30900 -327.08389 -327.08389 -0.010573449 0.03891224 0.027511537 -0.098144124 -327.08389 0 31000 -327.08389 -327.08389 0.01879223 0.0017357938 0.012473144 0.042167753 -327.08389 0 31100 -327.08389 -327.08389 -0.00028620607 -0.0010457053 0.0089858725 -0.0087987855 -327.08389 0 Loop time of 3.34867 on 1 procs for 403 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.083882196 -327.083885347 -327.083885347 Force two-norm initial, final = 0.0382653 1.57883e-05 Force max component initial, final = 0.0252642 1.11994e-05 Final line search alpha, max atom move = 1 1.11994e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8407 | 2.8407 | 2.8407 | 0.0 | 84.83 Neigh | 0.024763 | 0.024763 | 0.024763 | 0.0 | 0.74 Comm | 0.15756 | 0.15756 | 0.15756 | 0.0 | 4.71 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.00 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.03 Other | | 0.3247 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 31100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31100 -327.08743 -327.08743 -5.8640591 20.658322 -15.139555 -23.110944 -327.08743 0 31200 -327.08743 -327.08743 0.20231627 0.46164847 0.2474383 -0.10213797 -327.08743 0 31300 -327.08743 -327.08743 0.029000862 0.21352379 0.0089762085 -0.13549741 -327.08743 0 31400 -327.08743 -327.08743 0.034013525 0.0049023088 0.0221877 0.074950566 -327.08743 0 31500 -327.08743 -327.08743 0.0041701229 0.016144509 -0.0010388556 -0.0025952848 -327.08743 0 31600 -327.08743 -327.08743 -6.400123e-05 -5.3934147e-05 -5.5648033e-05 -8.2421512e-05 -327.08743 0 31700 -327.08743 -327.08743 -4.0554581e-07 -2.5317007e-06 -1.9022922e-06 3.2173554e-06 -327.08743 0 31761 -327.08743 -327.08743 6.1923512e-09 5.7383408e-09 6.6833272e-09 6.1553855e-09 -327.08743 0 Loop time of 5.49317 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 = -327.087430218 -327.087434271 -327.087434271 Force two-norm initial, final = 0.0438566 1.9558e-11 Force max component initial, final = 0.0288036 8.32958e-12 Final line search alpha, max atom move = 1 8.32958e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5822 | 4.5822 | 4.5822 | 0.0 | 83.42 Neigh | 0.004416 | 0.004416 | 0.004416 | 0.0 | 0.08 Comm | 0.20654 | 0.20654 | 0.20654 | 0.0 | 3.76 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0014131 | 0.0014131 | 0.0014131 | 0.0 | 0.03 Other | | 0.6984 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 31761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31761 -327.0915 -327.0915 -40.686283 -26.879423 -56.969688 -38.209739 -327.0915 0 31800 -327.09151 -327.09151 0.309292 0.53501453 0.67762928 -0.28476782 -327.09151 0 31900 -327.09151 -327.09151 0.091642622 0.53535727 -0.016480644 -0.24394875 -327.09151 0 32000 -327.09151 -327.09151 0.085291643 0.12361451 0.31676556 -0.18450513 -327.09151 0 32100 -327.09151 -327.09151 -0.32767078 -0.32589565 -0.30083037 -0.35628633 -327.09151 0 32200 -327.09151 -327.09151 0.0026646954 0.0034186378 0.0042840107 0.00029143788 -327.09151 0 32255 -327.09151 -327.09151 -1.8273046e-05 -1.039965e-05 -1.4722619e-05 -2.9696868e-05 -327.09151 0 Loop time of 4.08304 on 1 procs for 494 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 = -327.091497106 -327.091508299 -327.091508299 Force two-norm initial, final = 0.0929165 4.01152e-07 Force max component initial, final = 0.0710021 8.81537e-08 Final line search alpha, max atom move = 1 8.81537e-08 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4526 | 3.4526 | 3.4526 | 0.0 | 84.56 Neigh | 0.024786 | 0.024786 | 0.024786 | 0.0 | 0.61 Comm | 0.10479 | 0.10479 | 0.10479 | 0.0 | 2.57 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.017319 | 0.017319 | 0.017319 | 0.0 | 0.42 Other | | 0.4834 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 32255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32255 -327.09607 -327.09607 -7.6567044 25.614752 -19.755759 -28.829106 -327.09607 0 32300 -327.09607 -327.09607 0.46120003 -1.5627001 2.2149468 0.73135341 -327.09607 0 32400 -327.09607 -327.09607 -0.033413423 0.078359442 0.029267126 -0.20786684 -327.09607 0 32500 -327.09607 -327.09607 0.023536687 0.10652447 -0.021235926 -0.014678479 -327.09607 0 32600 -327.09607 -327.09607 0.0004670318 -0.00067008804 0.0024761334 -0.00040494993 -327.09607 0 32700 -327.09607 -327.09607 -7.0812739e-07 -3.1464001e-06 -4.8672058e-07 1.5087385e-06 -327.09607 0 32706 -327.09607 -327.09607 1.0255094e-07 -1.1883192e-07 -1.3447553e-06 1.77124e-06 -327.09607 0 Loop time of 3.71726 on 1 procs for 451 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.096067048 -327.096073276 -327.096073276 Force two-norm initial, final = 0.0550549 2.79928e-09 Force max component initial, final = 0.0359286 2.20744e-09 Final line search alpha, max atom move = 1 2.20744e-09 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1631 | 3.1631 | 3.1631 | 0.0 | 85.09 Neigh | 0.042662 | 0.042662 | 0.042662 | 0.0 | 1.15 Comm | 0.098684 | 0.098684 | 0.098684 | 0.0 | 2.65 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.017234 | 0.017234 | 0.017234 | 0.0 | 0.46 Other | | 0.3954 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 32706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32706 -327.10102 -327.10102 -8.2854583 28.317549 -21.697598 -31.476325 -327.10102 0 32800 -327.10103 -327.10103 0.10758068 -0.070085378 0.26318002 0.12964739 -327.10103 0 32900 -327.10103 -327.10103 -4.0853748e-05 0.0004645065 -0.00046598036 -0.00012108739 -327.10103 0 33000 -327.10103 -327.10103 4.1734877e-05 0.00045824079 -0.00026124523 -7.1790929e-05 -327.10103 0 33100 -327.10103 -327.10103 3.0391172e-07 2.5568466e-06 1.8250542e-06 -3.4701656e-06 -327.10103 0 33200 -327.10103 -327.10103 -1.9718892e-08 8.7733678e-09 -6.9925097e-08 1.9950518e-09 -327.10103 0 33233 -327.10103 -327.10103 7.7758679e-09 7.9816075e-09 1.0809469e-08 4.5365274e-09 -327.10103 0 Loop time of 4.33744 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.101017747 -327.101025164 -327.101025164 Force two-norm initial, final = 0.0604332 2.11714e-11 Force max component initial, final = 0.0392275 1.34714e-11 Final line search alpha, max atom move = 1 1.34714e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6604 | 3.6604 | 3.6604 | 0.0 | 84.39 Neigh | 0.0058224 | 0.0058224 | 0.0058224 | 0.0 | 0.13 Comm | 0.20786 | 0.20786 | 0.20786 | 0.0 | 4.79 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.03 Other | | 0.4621 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 33233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33233 -327.10634 -327.10634 -8.8940257 30.992875 -23.629977 -34.044975 -327.10634 0 33300 -327.10635 -327.10635 0.2567308 -0.4570099 0.14855254 1.0786498 -327.10635 0 33400 -327.10635 -327.10635 -0.28524336 -0.60822301 0.10239949 -0.34990656 -327.10635 0 33500 -327.10635 -327.10635 -0.0048647487 -0.042428404 0.087631071 -0.059796913 -327.10635 0 33600 -327.10635 -327.10635 -0.016729202 -0.015429614 -0.020294252 -0.01446374 -327.10635 0 33686 -327.10635 -327.10635 -2.1391074e-05 -1.4417742e-06 -6.2241146e-05 -4.9030168e-07 -327.10635 0 Loop time of 3.73685 on 1 procs for 453 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.106343908 -327.106352588 -327.106352588 Force two-norm initial, final = 0.0657196 3.32274e-07 Force max component initial, final = 0.0424283 8.99947e-08 Final line search alpha, max atom move = 1 8.99947e-08 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2523 | 3.2523 | 3.2523 | 0.0 | 87.03 Neigh | 0.026135 | 0.026135 | 0.026135 | 0.0 | 0.70 Comm | 0.10279 | 0.10279 | 0.10279 | 0.0 | 2.75 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.00 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.03 Other | | 0.3546 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 33686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33686 -327.11203 -327.11203 -9.4804048 33.637874 -25.551806 -36.527282 -327.11203 0 33700 -327.11204 -327.11204 0.98720561 7.1085883 -2.2032546 -1.9437169 -327.11204 0 33800 -327.11204 -327.11204 0.056713769 0.10679283 0.020646778 0.042701701 -327.11204 0 33900 -327.11204 -327.11204 0.028353908 0.049586996 0.020851252 0.014623475 -327.11204 0 34000 -327.11204 -327.11204 0.0042643762 0.0081350064 0.0047758906 -0.00011776845 -327.11204 0 34100 -327.11204 -327.11204 -0.0001992827 -0.0033139322 -0.018298747 0.021014831 -327.11204 0 34200 -327.11204 -327.11204 -4.3386632e-07 6.5233443e-07 -1.8909074e-06 -6.3026048e-08 -327.11204 0 34246 -327.11204 -327.11204 -1.2182523e-07 -1.4504794e-07 -1.1991448e-07 -1.0051327e-07 -327.11204 0 Loop time of 4.64298 on 1 procs for 560 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.112032992 -327.112042995 -327.112042995 Force two-norm initial, final = 0.0709045 2.87337e-10 Force max component initial, final = 0.0455214 1.80757e-10 Final line search alpha, max atom move = 1 1.80757e-10 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0139 | 4.0139 | 4.0139 | 0.0 | 86.45 Neigh | 0.027626 | 0.027626 | 0.027626 | 0.0 | 0.60 Comm | 0.15296 | 0.15296 | 0.15296 | 0.0 | 3.29 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.021455 | 0.021455 | 0.021455 | 0.0 | 0.46 Other | | 0.4268 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 34246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34246 -327.11807 -327.11807 -10.042504 36.24959 -27.461686 -38.915415 -327.11807 0 34300 -327.11808 -327.11808 1.1658335 2.5764222 0.61396343 0.30711492 -327.11808 0 34400 -327.11808 -327.11808 -0.1338268 0.03607272 0.12096665 -0.55851976 -327.11808 0 34500 -327.11808 -327.11808 -0.0838548 -0.54908236 0.060434957 0.237083 -327.11808 0 34600 -327.11808 -327.11808 7.5833751e-05 0.0012377814 0.0012575445 -0.0022678246 -327.11808 0 34700 -327.11808 -327.11808 -0.0040667593 0.0083141007 -0.01203878 -0.0084755982 -327.11808 0 34800 -327.11808 -327.11808 -0.00014005229 -0.00021830177 -3.2864233e-05 -0.00016899087 -327.11808 0 34895 -327.11808 -327.11808 1.2594063e-07 1.7003864e-06 -2.6056716e-07 -1.0619973e-06 -327.11808 0 Loop time of 5.37597 on 1 procs for 649 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 = -327.118071263 -327.118082637 -327.118082637 Force two-norm initial, final = 0.0759787 2.60564e-09 Force max component initial, final = 0.0484971 2.11898e-09 Final line search alpha, max atom move = 1 2.11898e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5473 | 4.5473 | 4.5473 | 0.0 | 84.59 Neigh | 0.06433 | 0.06433 | 0.06433 | 0.0 | 1.20 Comm | 0.16901 | 0.16901 | 0.16901 | 0.0 | 3.14 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.001394 | 0.001394 | 0.001394 | 0.0 | 0.03 Other | | 0.5937 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 34895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34895 -327.12444 -327.12444 -10.57834 38.824983 -29.358533 -41.20147 -327.12444 0 34900 -327.12445 -327.12445 -14.698444 -5.2718274 -31.485169 -7.3383365 -327.12445 0 35000 -327.12446 -327.12446 -0.041309061 0.082472968 0.030152983 -0.23655314 -327.12446 0 35100 -327.12446 -327.12446 0.014106528 0.0047390661 0.021697646 0.015882871 -327.12446 0 35200 -327.12446 -327.12446 0.00029740614 0.0022374564 -0.0010290767 -0.00031616126 -327.12446 0 35300 -327.12446 -327.12446 -4.3331263e-06 -5.736923e-06 -1.8657678e-06 -5.396688e-06 -327.12446 0 35400 -327.12446 -327.12446 3.1492244e-08 5.7668553e-08 9.2564034e-08 -5.5755855e-08 -327.12446 0 35415 -327.12446 -327.12446 -1.6287396e-09 -5.540271e-10 -1.5625156e-10 -4.1759402e-09 -327.12446 0 Loop time of 4.29766 on 1 procs for 520 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.124443772 -327.12445655 -327.12445655 Force two-norm initial, final = 0.0809329 9.0506e-12 Force max component initial, final = 0.0513455 5.20412e-12 Final line search alpha, max atom move = 1 5.20412e-12 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8232 | 3.8232 | 3.8232 | 0.0 | 88.96 Neigh | 0.027663 | 0.027663 | 0.027663 | 0.0 | 0.64 Comm | 0.073537 | 0.073537 | 0.073537 | 0.0 | 1.71 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.03 Other | | 0.372 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 35415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35415 -327.13113 -327.13113 -11.085823 41.360909 -31.240932 -43.377447 -327.13113 0 35500 -327.13115 -327.13115 -0.15967874 0.083964997 -0.31652064 -0.24648057 -327.13115 0 35600 -327.13115 -327.13115 0.04196796 0.061275924 0.032419876 0.03220808 -327.13115 0 35669 -327.13115 -327.13115 -0.0016980112 0.00027476615 -0.0031658014 -0.0022029984 -327.13115 0 Loop time of 2.12629 on 1 procs for 254 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.131134329 -327.131148531 -327.131148531 Force two-norm initial, final = 0.0857577 5.71474e-06 Force max component initial, final = 0.0540566 3.94522e-06 Final line search alpha, max atom move = 1 3.94522e-06 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8365 | 1.8365 | 1.8365 | 0.0 | 86.37 Neigh | 0.0058215 | 0.0058215 | 0.0058215 | 0.0 | 0.27 Comm | 0.11013 | 0.11013 | 0.11013 | 0.0 | 5.18 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.02 Other | | 0.1732 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 8 Dangerous builds = 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 : 35669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35669 -327.13813 -327.13813 -11.564561 43.854408 -33.11062 -45.437469 -327.13813 0 35700 -327.13814 -327.13814 -0.066802981 -0.92264506 1.8288858 -1.1066497 -327.13814 0 35800 -327.13814 -327.13814 0.027240375 0.095948311 0.048087327 -0.062314514 -327.13814 0 35900 -327.13814 -327.13814 0.030798505 -0.012218114 0.13573457 -0.031120945 -327.13814 0 36000 -327.13814 -327.13814 0.0013675689 0.0015991625 0.0020972407 0.00040630362 -327.13814 0 36065 -327.13814 -327.13814 -1.1408605e-05 4.7535964e-05 -8.866294e-05 6.9011603e-06 -327.13814 0 Loop time of 3.32257 on 1 procs for 396 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.138125485 -327.138141117 -327.138141117 Force two-norm initial, final = 0.0904474 1.33363e-07 Force max component initial, final = 0.0566231 1.1049e-07 Final line search alpha, max atom move = 1 1.1049e-07 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8907 | 2.8907 | 2.8907 | 0.0 | 87.00 Neigh | 0.048117 | 0.048117 | 0.048117 | 0.0 | 1.45 Comm | 0.11269 | 0.11269 | 0.11269 | 0.0 | 3.39 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.02 Other | | 0.2701 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 10 Dangerous builds = 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 : 36065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36065 -327.1454 -327.1454 -12.00736 46.301355 -34.956675 -47.366759 -327.1454 0 36100 -327.14541 -327.14541 -3.2985001 -3.0547231 -5.9619761 -0.87880101 -327.14541 0 36200 -327.14542 -327.14542 0.037604124 0.1139775 0.066769349 -0.067934481 -327.14542 0 36300 -327.14542 -327.14542 -0.0043694045 -0.0050991588 -0.0086058045 0.00059674971 -327.14542 0 36400 -327.14542 -327.14542 -2.4794708e-06 -1.2487242e-05 5.3681534e-05 -4.8632705e-05 -327.14542 0 36500 -327.14542 -327.14542 3.0968575e-10 -4.9560467e-09 3.1240753e-09 2.7610287e-09 -327.14542 0 36501 -327.14542 -327.14542 -1.8363323e-09 3.4416043e-08 -2.4624762e-08 -1.5300278e-08 -327.14542 0 Loop time of 3.63328 on 1 procs for 436 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.145398511 -327.145415562 -327.145415562 Force two-norm initial, final = 0.0949817 5.98534e-11 Force max component initial, final = 0.0590266 4.28861e-11 Final line search alpha, max atom move = 1 4.28861e-11 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.118 | 3.118 | 3.118 | 0.0 | 85.82 Neigh | 0.042608 | 0.042608 | 0.042608 | 0.0 | 1.17 Comm | 0.11457 | 0.11457 | 0.11457 | 0.0 | 3.15 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.00 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.02 Other | | 0.357 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 8 Dangerous builds = 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 : 36501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36501 -327.15293 -327.15293 -12.417153 48.698977 -36.786728 -49.163709 -327.15293 0 36600 -327.15295 -327.15295 -1.3716327 -2.6335594 0.12392806 -1.6052667 -327.15295 0 36700 -327.15295 -327.15295 -0.014002748 -0.0070976959 -0.033070092 -0.0018404543 -327.15295 0 36800 -327.15295 -327.15295 -0.0012694937 0.00088123555 -0.0041181658 -0.00057155073 -327.15295 0 36900 -327.15295 -327.15295 -2.5658455e-05 -0.00026744075 0.00021089223 -2.0426838e-05 -327.15295 0 36974 -327.15295 -327.15295 1.2432793e-08 4.3789367e-09 1.9103831e-08 1.3815612e-08 -327.15295 0 Loop time of 3.98441 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.152933373 -327.152951817 -327.152951817 Force two-norm initial, final = 0.099362 3.12744e-11 Force max component initial, final = 0.0612651 2.38064e-11 Final line search alpha, max atom move = 1 2.38064e-11 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2393 | 3.2393 | 3.2393 | 0.0 | 81.30 Neigh | 0.10965 | 0.10965 | 0.10965 | 0.0 | 2.75 Comm | 0.10047 | 0.10047 | 0.10047 | 0.0 | 2.52 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.02 Other | | 0.5338 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36974 -327.16071 -327.16071 -12.790134 51.043576 -38.596185 -50.817791 -327.16071 0 37000 -327.16073 -327.16073 0.023805721 0.70192857 0.17899646 -0.80950787 -327.16073 0 37100 -327.16073 -327.16073 -0.0067081955 -0.092271956 0.080058689 -0.0079113199 -327.16073 0 37200 -327.16073 -327.16073 0.056741519 0.11787029 0.0071090047 0.045245259 -327.16073 0 37300 -327.16073 -327.16073 0.00024884733 -0.0020327246 0.0020598499 0.00071941672 -327.16073 0 37400 -327.16073 -327.16073 7.4674554e-08 5.169728e-08 -2.2505173e-07 3.9737811e-07 -327.16073 0 37500 -327.16073 -327.16073 -3.5938451e-09 -7.5984976e-09 -8.7201634e-12 -3.1743177e-09 -327.16073 0 37543 -327.16073 -327.16073 -2.1041895e-09 -2.5903006e-09 -3.7447032e-09 2.243521e-11 -327.16073 0 Loop time of 4.72133 on 1 procs for 569 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.160708714 -327.160728508 -327.160728508 Force two-norm initial, final = 0.103575 8.09955e-12 Force max component initial, final = 0.0636069 4.66643e-12 Final line search alpha, max atom move = 1 4.66643e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9913 | 3.9913 | 3.9913 | 0.0 | 84.54 Neigh | 0.086245 | 0.086245 | 0.086245 | 0.0 | 1.83 Comm | 0.1247 | 0.1247 | 0.1247 | 0.0 | 2.64 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0011837 | 0.0011837 | 0.0011837 | 0.0 | 0.03 Other | | 0.5176 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37543 -327.1687 -327.1687 -13.124134 53.331422 -40.38317 -52.320652 -327.1687 0 37600 -327.16872 -327.16872 1.8189045 1.9559987 2.6146128 0.88610208 -327.16872 0 37700 -327.16872 -327.16872 0.47905508 1.5317026 -0.067927866 -0.026609482 -327.16872 0 37800 -327.16872 -327.16872 -0.70879509 -0.91212824 -0.4265656 -0.78769144 -327.16872 0 37900 -327.16872 -327.16872 0.055052608 0.52325007 -0.15057391 -0.20751833 -327.16872 0 37989 -327.16872 -327.16872 -0.0037894862 -0.0017584403 -0.009095586 -0.00051443215 -327.16872 0 Loop time of 3.748 on 1 procs for 446 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.168701838 -327.168722923 -327.168722923 Force two-norm initial, final = 0.107613 1.35552e-05 Force max component initial, final = 0.066457 1.13342e-05 Final line search alpha, max atom move = 1 1.13342e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1556 | 3.1556 | 3.1556 | 0.0 | 84.19 Neigh | 0.048375 | 0.048375 | 0.048375 | 0.0 | 1.29 Comm | 0.098989 | 0.098989 | 0.098989 | 0.0 | 2.64 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.02 Other | | 0.444 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 37989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37989 -327.17689 -327.17689 -13.420768 55.556919 -42.154857 -53.664366 -327.17689 0 38000 -327.17691 -327.17691 0.41131005 0.89685236 9.3805726 -9.0434948 -327.17691 0 38100 -327.17691 -327.17691 -0.080975171 -0.049645559 -0.050377919 -0.14290204 -327.17691 0 38200 -327.17691 -327.17691 0.013052842 0.017931825 0.013338561 0.0078881416 -327.17691 0 38300 -327.17691 -327.17691 1.7765465e-05 -6.4950304e-05 0.00010791088 1.0335821e-05 -327.17691 0 38321 -327.17691 -327.17691 -9.7602541e-07 -6.1099698e-06 6.1816143e-06 -2.9997207e-06 -327.17691 0 Loop time of 2.80868 on 1 procs for 332 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.176888683 -327.176910989 -327.176910989 Force two-norm initial, final = 0.111469 1.32213e-08 Force max component initial, final = 0.0692292 7.70297e-09 Final line search alpha, max atom move = 1 7.70297e-09 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3783 | 2.3783 | 2.3783 | 0.0 | 84.68 Neigh | 0.033452 | 0.033452 | 0.033452 | 0.0 | 1.19 Comm | 0.069635 | 0.069635 | 0.069635 | 0.0 | 2.48 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.02 Other | | 0.3265 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 38321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38321 -327.18524 -327.18524 -13.66653 57.721549 -43.882068 -54.83907 -327.18524 0 38400 -327.18527 -327.18527 1.2230475 -0.41937925 2.7960607 1.2924611 -327.18527 0 38500 -327.18527 -327.18527 0.086607881 0.21095704 -0.062465261 0.11133186 -327.18527 0 38600 -327.18527 -327.18527 -0.0051261894 -0.034369997 0.012909415 0.0060820142 -327.18527 0 38676 -327.18527 -327.18527 0.021025805 0.048672035 0.0016595167 0.012745865 -327.18527 0 Loop time of 3.01935 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 = energy tolerance Energy initial, next-to-last, final = -327.185243842 -327.185267265 -327.185267265 Force two-norm initial, final = 0.115122 6.31854e-05 Force max component initial, final = 0.0719256 6.0646e-05 Final line search alpha, max atom move = 1 6.0646e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4882 | 2.4882 | 2.4882 | 0.0 | 82.41 Neigh | 0.072779 | 0.072779 | 0.072779 | 0.0 | 2.41 Comm | 0.078692 | 0.078692 | 0.078692 | 0.0 | 2.61 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.00 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.02 Other | | 0.3789 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19599 ave 19599 max 19599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19599 Ave neighs/atom = 168.957 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 : 38676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38676 -327.19374 -327.19374 -13.849576 59.864666 -45.588328 -55.825067 -327.19374 0 38700 -327.19376 -327.19376 -4.4881356 -6.585627 -6.0193994 -0.85938056 -327.19376 0 38800 -327.19376 -327.19376 0.1469387 0.48225142 0.15163513 -0.19307043 -327.19376 0 38900 -327.19376 -327.19376 0.091363598 0.30097549 0.17598876 -0.20287346 -327.19376 0 39000 -327.19376 -327.19376 0.028724904 0.060662275 0.057291603 -0.031779166 -327.19376 0 39100 -327.19376 -327.19376 0.0025839204 0.0047590206 0.0041971861 -0.0012044456 -327.19376 0 39119 -327.19376 -327.19376 0.00096715423 0.0018573802 0.00065112005 0.00039296247 -327.19376 0 Loop time of 3.72771 on 1 procs for 443 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.1937405 -327.193764928 -327.193764928 Force two-norm initial, final = 0.118605 2.51198e-06 Force max component initial, final = 0.074595 2.31428e-06 Final line search alpha, max atom move = 1 2.31428e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2088 | 3.2088 | 3.2088 | 0.0 | 86.08 Neigh | 0.044441 | 0.044441 | 0.044441 | 0.0 | 1.19 Comm | 0.17658 | 0.17658 | 0.17658 | 0.0 | 4.74 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.02 Other | | 0.2968 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19599 ave 19599 max 19599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19599 Ave neighs/atom = 168.957 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 : 39119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39119 -327.20235 -327.20235 -14.02604 61.839491 -47.266482 -56.651128 -327.20235 0 39200 -327.20238 -327.20238 0.73885557 -1.0661836 1.8951844 1.387566 -327.20238 0 39300 -327.20238 -327.20238 -0.67154333 -1.4310834 0.091123738 -0.67467029 -327.20238 0 39400 -327.20238 -327.20238 -0.23364391 -0.4233327 -0.065126642 -0.21247238 -327.20238 0 39500 -327.20238 -327.20238 -0.039251896 -0.0043581333 -0.095542674 -0.017854881 -327.20238 0 39591 -327.20238 -327.20238 -0.0010756832 -0.0025772488 -0.00010359441 -0.00054620642 -327.20238 0 Loop time of 3.96412 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.202350439 -327.20237577 -327.20237577 Force two-norm initial, final = 0.12182 3.32694e-06 Force max component initial, final = 0.0770547 3.21118e-06 Final line search alpha, max atom move = 1 3.21118e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3692 | 3.3692 | 3.3692 | 0.0 | 84.99 Neigh | 0.049515 | 0.049515 | 0.049515 | 0.0 | 1.25 Comm | 0.15324 | 0.15324 | 0.15324 | 0.0 | 3.87 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.02 Other | | 0.3911 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19599 ave 19599 max 19599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19599 Ave neighs/atom = 168.957 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 : 39591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39591 -327.21104 -327.21104 -14.134717 63.779918 -48.911529 -57.272541 -327.21104 0 39600 -327.21106 -327.21106 8.4054401 -13.686208 20.266349 18.63618 -327.21106 0 39700 -327.21107 -327.21107 -0.084918474 -0.036585241 -0.26850756 0.050337384 -327.21107 0 39800 -327.21107 -327.21107 -0.049124847 -0.10444693 -0.0088060837 -0.034121529 -327.21107 0 39900 -327.21107 -327.21107 -0.014001657 0.015484709 -0.0043239609 -0.05316572 -327.21107 0 39907 -327.21107 -327.21107 0.025808689 -0.034607407 0.085202953 0.02683052 -327.21107 0 Loop time of 2.67068 on 1 procs for 316 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.211044109 -327.211070193 -327.211070193 Force two-norm initial, final = 0.124839 0.000124724 Force max component initial, final = 0.0794714 0.000106167 Final line search alpha, max atom move = 1 0.000106167 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2638 | 2.2638 | 2.2638 | 0.0 | 84.77 Neigh | 0.049495 | 0.049495 | 0.049495 | 0.0 | 1.85 Comm | 0.11349 | 0.11349 | 0.11349 | 0.0 | 4.25 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.03 Other | | 0.243 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19599 ave 19599 max 19599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19599 Ave neighs/atom = 168.957 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 : 39907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39907 -327.21979 -327.21979 -14.162496 65.611153 -50.434877 -57.663763 -327.21979 0 40000 -327.21982 -327.21982 -0.23213113 -0.54622088 -0.044342255 -0.10583024 -327.21982 0 40100 -327.21982 -327.21982 -0.012334788 -0.038791405 0.097412686 -0.095625646 -327.21982 0 40185 -327.21982 -327.21982 0.0047103052 0.0038380805 0.0081028047 0.0021900303 -327.21982 0 Loop time of 2.34718 on 1 procs for 278 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.219790483 -327.219817221 -327.219817221 Force two-norm initial, final = 0.127538 1.17751e-05 Force max component initial, final = 0.081752 1.00963e-05 Final line search alpha, max atom move = 1 1.00963e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0118 | 2.0118 | 2.0118 | 0.0 | 85.71 Neigh | 0.030532 | 0.030532 | 0.030532 | 0.0 | 1.30 Comm | 0.075017 | 0.075017 | 0.075017 | 0.0 | 3.20 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.02 Other | | 0.2292 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19599 ave 19599 max 19599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19599 Ave neighs/atom = 168.957 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 : 40185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40185 -327.22856 -327.22856 -14.184402 67.427996 -52.083454 -57.897749 -327.22856 0 40200 -327.22858 -327.22858 -0.55877073 3.4851657 -2.9236145 -2.2378634 -327.22858 0 40300 -327.22858 -327.22858 -0.45956311 -1.2339538 -0.20956247 0.06482692 -327.22858 0 40400 -327.22858 -327.22858 -0.10554459 0.20781189 0.12111378 -0.64555944 -327.22858 0 40500 -327.22858 -327.22858 -0.010843666 -0.079438311 -0.00066665086 0.047573964 -327.22858 0 40600 -327.22858 -327.22858 -0.013262722 -0.013129415 -0.01510048 -0.01155827 -327.22858 0 40646 -327.22858 -327.22858 -0.00037063933 0.0027574468 0.005035473 -0.0089048378 -327.22858 0 Loop time of 3.86249 on 1 procs for 461 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.228557379 -327.228584505 -327.228584505 Force two-norm initial, final = 0.13019 1.33252e-05 Force max component initial, final = 0.0840145 1.10955e-05 Final line search alpha, max atom move = 1 1.10955e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3724 | 3.3724 | 3.3724 | 0.0 | 87.31 Neigh | 0.10224 | 0.10224 | 0.10224 | 0.0 | 2.65 Comm | 0.079097 | 0.079097 | 0.079097 | 0.0 | 2.05 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.02 Other | | 0.3076 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40646 -327.23731 -327.23731 -14.134192 69.114762 -53.617271 -57.900066 -327.23731 0 40700 -327.23734 -327.23734 -0.57002115 -0.013948676 -0.22674781 -1.469367 -327.23734 0 40800 -327.23734 -327.23734 -0.027627365 0.0051505181 0.066218411 -0.15425102 -327.23734 0 40900 -327.23734 -327.23734 -0.052103435 -0.045721509 -0.060145226 -0.05044357 -327.23734 0 40968 -327.23734 -327.23734 0.0068551513 0.0037961984 0.012964676 0.0038045799 -327.23734 0 Loop time of 2.76194 on 1 procs for 322 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 = -327.237310954 -327.237338345 -327.237338345 Force two-norm initial, final = 0.132514 1.79387e-05 Force max component initial, final = 0.086115 1.61539e-05 Final line search alpha, max atom move = 1 1.61539e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2942 | 2.2942 | 2.2942 | 0.0 | 83.06 Neigh | 0.051511 | 0.051511 | 0.051511 | 0.0 | 1.87 Comm | 0.089895 | 0.089895 | 0.089895 | 0.0 | 3.25 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.021061 | 0.021061 | 0.021061 | 0.0 | 0.76 Other | | 0.3052 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40968 -327.24602 -327.24602 -14.013664 70.708924 -55.097023 -57.652894 -327.24602 0 41000 -327.24604 -327.24604 -3.2441482 -2.4625564 -2.2697789 -5.0001093 -327.24604 0 41100 -327.24604 -327.24604 0.14729255 0.43778139 -0.21950774 0.22360401 -327.24604 0 41200 -327.24604 -327.24604 -0.092237058 -0.10994088 -0.06857959 -0.098190706 -327.24604 0 41300 -327.24604 -327.24604 7.6001224e-05 8.1354763e-05 6.9232761e-05 7.7416148e-05 -327.24604 0 41400 -327.24604 -327.24604 -5.1725196e-10 -9.2978625e-09 9.4393904e-10 6.8021676e-09 -327.24604 0 41460 -327.24604 -327.24604 -4.1579239e-08 8.6533779e-10 -4.8815113e-08 -7.6787942e-08 -327.24604 0 Loop time of 4.12899 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.246016246 -327.246043713 -327.246043713 Force two-norm initial, final = 0.13457 1.13633e-10 Force max component initial, final = 0.0881 9.56755e-11 Final line search alpha, max atom move = 1 9.56755e-11 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4534 | 3.4534 | 3.4534 | 0.0 | 83.64 Neigh | 0.068975 | 0.068975 | 0.068975 | 0.0 | 1.67 Comm | 0.19922 | 0.19922 | 0.19922 | 0.0 | 4.82 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.03 Other | | 0.4062 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 16 Dangerous builds = 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 : 41460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41460 -327.25464 -327.25464 -13.847276 72.198814 -56.551774 -57.188869 -327.25464 0 41500 -327.25466 -327.25466 -0.3138448 1.7463696 -0.56912592 -2.1187781 -327.25466 0 41600 -327.25466 -327.25466 -0.50210016 -0.57477185 -0.63019112 -0.30133751 -327.25466 0 41700 -327.25466 -327.25466 0.12664109 0.0097997841 0.16528444 0.20483906 -327.25466 0 41800 -327.25466 -327.25466 0.00039472677 -0.024312158 0.087311949 -0.061815611 -327.25466 0 41900 -327.25466 -327.25466 -0.001634027 0.0052976231 -0.0058081206 -0.0043915835 -327.25466 0 42000 -327.25466 -327.25466 -4.3259726e-05 -7.6420821e-05 -6.1761813e-05 8.4034569e-06 -327.25466 0 42095 -327.25466 -327.25466 7.7305953e-08 -1.5646609e-07 -1.0815015e-07 4.9653409e-07 -327.25466 0 Loop time of 5.33407 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.254636934 -327.254664296 -327.254664296 Force two-norm initial, final = 0.136392 1.21361e-09 Force max component initial, final = 0.0899551 6.18658e-10 Final line search alpha, max atom move = 1 6.18658e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5149 | 4.5149 | 4.5149 | 0.0 | 84.64 Neigh | 0.071335 | 0.071335 | 0.071335 | 0.0 | 1.34 Comm | 0.23048 | 0.23048 | 0.23048 | 0.0 | 4.32 Output | 0.020664 | 0.020664 | 0.020664 | 0.0 | 0.39 Modify | 0.021669 | 0.021669 | 0.021669 | 0.0 | 0.41 Other | | 0.475 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42095 -327.26314 -327.26314 20.294606 93.283584 12.204208 -44.603974 -327.26314 0 42100 -327.26315 -327.26315 -10.975704 -4.6435606 -21.944075 -6.3394759 -327.26315 0 42200 -327.26316 -327.26316 1.8585067 1.4794886 0.82331731 3.2727141 -327.26316 0 42300 -327.26316 -327.26316 -0.46704039 -0.57075991 -0.41903151 -0.41132975 -327.26316 0 42400 -327.26316 -327.26316 0.035159313 0.027653667 0.064738287 0.013085984 -327.26316 0 42488 -327.26316 -327.26316 0.0026512539 0.0041485512 0.0020644936 0.0017407169 -327.26316 0 Loop time of 3.32205 on 1 procs for 393 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.263137754 -327.263162534 -327.263162534 Force two-norm initial, final = 0.130928 1.67782e-05 Force max component initial, final = 0.116224 5.16841e-06 Final line search alpha, max atom move = 1 5.16841e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.786 | 2.786 | 2.786 | 0.0 | 83.86 Neigh | 0.049933 | 0.049933 | 0.049933 | 0.0 | 1.50 Comm | 0.12137 | 0.12137 | 0.12137 | 0.0 | 3.65 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.00 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.02 Other | | 0.3638 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 42488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42488 -327.2716 -327.2716 20.318473 94.584784 10.15156 -43.780924 -327.2716 0 42500 -327.27161 -327.27161 0.52189253 3.0651682 -1.4745603 -0.02493032 -327.27161 0 42600 -327.27162 -327.27162 -0.05789084 0.26253892 -0.3064258 -0.12978565 -327.27162 0 42700 -327.27162 -327.27162 0.001344183 0.0067684353 -0.015085601 0.012349715 -327.27162 0 42800 -327.27162 -327.27162 -1.1418289e-05 -0.00012536721 -7.18041e-06 9.8292752e-05 -327.27162 0 42893 -327.27162 -327.27162 -1.7700807e-06 -2.3320321e-06 -2.3461442e-06 -6.3206593e-07 -327.27162 0 Loop time of 3.37601 on 1 procs for 405 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.271597288 -327.271616077 -327.271616077 Force two-norm initial, final = 0.13164 6.74822e-09 Force max component initial, final = 0.117843 2.92313e-09 Final line search alpha, max atom move = 1 2.92313e-09 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.813 | 2.813 | 2.813 | 0.0 | 83.32 Neigh | 0.066998 | 0.066998 | 0.066998 | 0.0 | 1.98 Comm | 0.17865 | 0.17865 | 0.17865 | 0.0 | 5.29 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.02 Other | | 0.3164 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 42893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42893 -327.27985 -327.27985 -13.235798 75.951089 -61.278154 -54.38033 -327.27985 0 42900 -327.27987 -327.27987 2.7949735 6.458989 1.3867589 0.53917268 -327.27987 0 43000 -327.27987 -327.27987 -0.094241804 0.16139229 -0.13112361 -0.3129941 -327.27987 0 43100 -327.27987 -327.27987 -0.018781364 -0.0039319648 -0.022573161 -0.029838966 -327.27987 0 43200 -327.27987 -327.27987 -0.0031831211 -0.00052358482 -0.0033655801 -0.0056601984 -327.27987 0 43300 -327.27987 -327.27987 0.00022251951 0.00021026713 0.00023827142 0.00021901999 -327.27987 0 43357 -327.27987 -327.27987 8.9845822e-09 1.0123948e-08 1.0756767e-08 6.0730314e-09 -327.27987 0 Loop time of 3.91447 on 1 procs for 464 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.279848074 -327.27987404 -327.27987404 Force two-norm initial, final = 0.14073 2.63542e-11 Force max component initial, final = 0.0946294 1.34025e-11 Final line search alpha, max atom move = 1 1.34025e-11 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3533 | 3.3533 | 3.3533 | 0.0 | 85.66 Neigh | 0.094776 | 0.094776 | 0.094776 | 0.0 | 2.42 Comm | 0.083985 | 0.083985 | 0.083985 | 0.0 | 2.15 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.02 Other | | 0.3813 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 43357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43357 -327.28786 -327.28786 -12.805012 76.998139 -62.502439 -52.910736 -327.28786 0 43400 -327.28797 -327.28797 -0.95931276 -0.0067847442 -5.5058252 2.6346717 -327.28797 0 43500 -327.28797 -327.28797 -1.7489617 -1.5995259 -1.4653669 -2.1819924 -327.28797 0 43600 -327.28797 -327.28797 -1.2940223 -1.402142 -1.1064315 -1.3734935 -327.28797 0 43700 -327.28798 -327.28798 0.93662306 1.0576411 1.3726743 0.37955376 -327.28798 0 43800 -327.28798 -327.28798 0.42838596 0.29577066 0.5503078 0.43907943 -327.28798 0 43900 -327.28798 -327.28798 -0.13481802 -0.3553039 -0.060684654 0.011534497 -327.28798 0 44000 -327.28798 -327.28798 -0.0688571 -0.092846995 0.023014692 -0.136739 -327.28798 0 44100 -327.28798 -327.28798 0.00064692881 -0.0059967552 -0.0073826107 0.015320152 -327.28798 0 44169 -327.28798 -327.28798 -0.00024282011 -0.00039125237 -0.00032306223 -1.4145714e-05 -327.28798 0 Loop time of 6.80215 on 1 procs for 812 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.287864773 -327.287976859 -327.287976859 Force two-norm initial, final = 0.141503 8.04919e-07 Force max component initial, final = 0.0959326 4.87399e-07 Final line search alpha, max atom move = 1 4.87399e-07 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7377 | 5.7377 | 5.7377 | 0.0 | 84.35 Neigh | 0.13743 | 0.13743 | 0.13743 | 0.0 | 2.02 Comm | 0.182 | 0.182 | 0.182 | 0.0 | 2.68 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0017221 | 0.0017221 | 0.0017221 | 0.0 | 0.03 Other | | 0.743 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44169 -327.29602 -327.29602 20.877132 98.077368 5.0477752 -40.493747 -327.29602 0 44200 -327.29604 -327.29604 -0.71276595 -0.10617887 -1.4428917 -0.58922725 -327.29604 0 44300 -327.29604 -327.29604 0.039452502 0.059944649 0.012505302 0.045907555 -327.29604 0 44400 -327.29604 -327.29604 -0.0044865245 -0.030999062 0.040225564 -0.022686076 -327.29604 0 44500 -327.29604 -327.29604 -0.016444483 -0.001671827 -0.030213703 -0.017447919 -327.29604 0 44542 -327.29604 -327.29604 7.8804986e-05 0.00014270635 0.00013440876 -4.0700152e-05 -327.29604 0 Loop time of 3.11495 on 1 procs for 373 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 = -327.296019778 -327.29603609 -327.29603609 Force two-norm initial, final = 0.13328 1.26097e-06 Force max component initial, final = 0.122186 2.57657e-07 Final line search alpha, max atom move = 1 2.57657e-07 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7718 | 2.7718 | 2.7718 | 0.0 | 88.98 Neigh | 0.0043449 | 0.0043449 | 0.0043449 | 0.0 | 0.14 Comm | 0.15639 | 0.15639 | 0.15639 | 0.0 | 5.02 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.00 Modify | 0.017144 | 0.017144 | 0.017144 | 0.0 | 0.55 Other | | 0.1651 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44542 -327.30381 -327.30381 -12.614638 79.0753 -66.558303 -50.360911 -327.30381 0 44600 -327.30384 -327.30384 0.61881108 1.6492667 -0.81616128 1.0233278 -327.30384 0 44700 -327.30384 -327.30384 0.050403658 0.077154301 -0.042650625 0.1167073 -327.30384 0 44800 -327.30384 -327.30384 0.043894983 -0.026742581 0.066196002 0.092231527 -327.30384 0 44862 -327.30384 -327.30384 0.0037730606 0.0010445138 0.0086559269 0.0016187409 -327.30384 0 Loop time of 2.76025 on 1 procs for 320 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.303813247 -327.303836684 -327.303836684 Force two-norm initial, final = 0.144513 1.21487e-05 Force max component initial, final = 0.0985147 1.07842e-05 Final line search alpha, max atom move = 1 1.07842e-05 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3665 | 2.3665 | 2.3665 | 0.0 | 85.73 Neigh | 0.067825 | 0.067825 | 0.067825 | 0.0 | 2.46 Comm | 0.077464 | 0.077464 | 0.077464 | 0.0 | 2.81 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.021064 | 0.021064 | 0.021064 | 0.0 | 0.76 Other | | 0.2273 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 44862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44862 -327.31124 -327.31124 -11.972567 79.749761 -67.590415 -48.077048 -327.31124 0 44900 -327.31127 -327.31127 -0.57094394 -1.8078906 -5.0638935 5.1589522 -327.31127 0 45000 -327.31127 -327.31127 -0.023507915 0.010265794 -0.031986627 -0.048802913 -327.31127 0 45100 -327.31127 -327.31127 -0.047356743 -0.089607074 0.032556411 -0.085019566 -327.31127 0 45200 -327.31127 -327.31127 -0.010733265 0.025348104 -0.028489732 -0.029058166 -327.31127 0 45300 -327.31127 -327.31127 -0.00012750087 -7.4493373e-05 -0.00016999035 -0.00013801889 -327.31127 0 45346 -327.31127 -327.31127 -1.7423791e-07 1.047295e-07 -4.061248e-06 3.4338047e-06 -327.31127 0 Loop time of 4.07836 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 = -327.311244679 -327.311266717 -327.311266717 Force two-norm initial, final = 0.14452 8.7885e-09 Force max component initial, final = 0.0993538 5.05976e-09 Final line search alpha, max atom move = 1 5.05976e-09 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4565 | 3.4565 | 3.4565 | 0.0 | 84.75 Neigh | 0.074163 | 0.074163 | 0.074163 | 0.0 | 1.82 Comm | 0.10112 | 0.10112 | 0.10112 | 0.0 | 2.48 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.02 Other | | 0.4454 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19591 ave 19591 max 19591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19591 Ave neighs/atom = 168.888 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 : 45346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45346 -327.31826 -327.31826 -11.266809 80.286075 -68.569609 -45.516893 -327.31826 0 45400 -327.31828 -327.31828 -0.094794523 -0.018928634 -0.036884107 -0.22857083 -327.31828 0 45500 -327.31828 -327.31828 0.0022534766 0.15983209 0.018158879 -0.17123054 -327.31828 0 45600 -327.31828 -327.31828 -0.028027495 -0.039050394 -0.045237468 0.00020537826 -327.31828 0 45700 -327.31828 -327.31828 -0.00061475669 0.0020620665 -0.0021364392 -0.0017698973 -327.31828 0 Loop time of 2.99518 on 1 procs for 354 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.318261484 -327.318282001 -327.318282001 Force two-norm initial, final = 0.144297 2.70452e-05 Force max component initial, final = 0.100021 5.54363e-06 Final line search alpha, max atom move = 1 5.54363e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4763 | 2.4763 | 2.4763 | 0.0 | 82.68 Neigh | 0.089063 | 0.089063 | 0.089063 | 0.0 | 2.97 Comm | 0.1398 | 0.1398 | 0.1398 | 0.0 | 4.67 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.02 Other | | 0.2892 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19591 ave 19591 max 19591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19591 Ave neighs/atom = 168.888 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 : 45700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45700 -327.32489 -327.32489 -44.556276 25.62544 -69.469412 -89.824856 -327.32489 0 45800 -327.32493 -327.32493 -0.98515632 -3.2462788 0.97837049 -0.68756068 -327.32493 0 45900 -327.32493 -327.32493 1.6162313 1.7820722 1.6185897 1.4480321 -327.32493 0 46000 -327.32493 -327.32493 0.038840841 0.6765053 -1.1242393 0.56425653 -327.32493 0 46100 -327.32493 -327.32493 0.0043035138 -0.0037239498 -0.027149037 0.043783528 -327.32493 0 46200 -327.32493 -327.32493 -0.0022566035 0.0010864883 -0.0042777714 -0.0035785274 -327.32493 0 46300 -327.32493 -327.32493 -2.6010113e-05 -2.6569943e-05 -5.8101323e-05 6.6409261e-06 -327.32493 0 46400 -327.32493 -327.32493 -2.7301578e-07 -2.7779846e-06 6.9329118e-08 1.8896081e-06 -327.32493 0 46500 -327.32493 -327.32493 5.9846302e-09 1.0140488e-08 9.5711639e-09 -1.7577615e-09 -327.32493 0 46564 -327.32493 -327.32493 -6.2586846e-10 -8.3755329e-10 -2.1072529e-09 1.0672008e-09 -327.32493 0 Loop time of 7.21845 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.324886896 -327.32492955 -327.32492955 Force two-norm initial, final = 0.146649 8.82477e-12 Force max component initial, final = 0.111903 2.62517e-12 Final line search alpha, max atom move = 1 2.62517e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0344 | 6.0344 | 6.0344 | 0.0 | 83.60 Neigh | 0.072914 | 0.072914 | 0.072914 | 0.0 | 1.01 Comm | 0.25715 | 0.25715 | 0.25715 | 0.0 | 3.56 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0017841 | 0.0017841 | 0.0017841 | 0.0 | 0.02 Other | | 0.8519 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19567 ave 19567 max 19567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19567 Ave neighs/atom = 168.681 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 : 46564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46564 -327.3312 -327.3312 -10.156841 80.450265 -70.449739 -40.471049 -327.3312 0 46600 -327.33122 -327.33122 -0.57550874 -0.27585476 -0.67702644 -0.773645 -327.33122 0 46700 -327.33122 -327.33122 0.039473757 -0.041423274 -0.0031710224 0.16301557 -327.33122 0 46800 -327.33122 -327.33122 0.019477674 0.031570216 0.040830795 -0.01396799 -327.33122 0 46900 -327.33122 -327.33122 -0.01325861 -0.012541921 -0.01211034 -0.015123568 -327.33122 0 47000 -327.33122 -327.33122 4.0507517e-07 7.2530202e-07 -3.4911639e-07 8.3903988e-07 -327.33122 0 47100 -327.33122 -327.33122 -9.6498669e-09 4.9640444e-08 7.5174593e-09 -8.6107504e-08 -327.33122 0 47200 -327.33122 -327.33122 -8.0899226e-09 -5.7515088e-09 -1.3161948e-08 -5.3563106e-09 -327.33122 0 47208 -327.33122 -327.33122 9.8543209e-10 1.7433563e-08 5.1409455e-09 -1.9618212e-08 -327.33122 0 Loop time of 5.3744 on 1 procs for 644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.331199041 -327.331216458 -327.331216458 Force two-norm initial, final = 0.143271 3.72453e-11 Force max component initial, final = 0.10022 2.44394e-11 Final line search alpha, max atom move = 1 2.44394e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.584 | 4.584 | 4.584 | 0.0 | 85.29 Neigh | 0.071489 | 0.071489 | 0.071489 | 0.0 | 1.33 Comm | 0.15294 | 0.15294 | 0.15294 | 0.0 | 2.85 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.00 Modify | 0.0013576 | 0.0013576 | 0.0013576 | 0.0 | 0.03 Other | | 0.5643 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19567 ave 19567 max 19567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19567 Ave neighs/atom = 168.681 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 : 47208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47208 -327.3371 -327.3371 -77.434645 50.000545 -150.60171 -131.70277 -327.3371 0 47300 -327.3372 -327.3372 -0.37945574 0.43327403 -0.24376979 -1.3278715 -327.3372 0 47400 -327.3372 -327.3372 1.637873 0.27703541 1.5818279 3.0547557 -327.3372 0 47500 -327.3372 -327.3372 0.34530337 0.26459911 0.44866256 0.32264845 -327.3372 0 47600 -327.3372 -327.3372 -0.19787935 0.10522621 -0.41870225 -0.28016203 -327.3372 0 47700 -327.3372 -327.3372 -0.24093384 -0.30653876 -0.16978262 -0.24648016 -327.3372 0 47800 -327.3372 -327.3372 0.045177454 0.014364299 0.17311609 -0.051948028 -327.3372 0 47900 -327.3372 -327.3372 0.17664094 0.033148913 0.18409691 0.31267701 -327.3372 0 47982 -327.3372 -327.3372 -6.7297071e-05 -0.0035157846 -0.00097180498 0.0042856984 -327.3372 0 Loop time of 6.54512 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.337100228 -327.337202858 -327.337202858 Force two-norm initial, final = 0.258426 2.70404e-05 Force max component initial, final = 0.187608 6.70928e-06 Final line search alpha, max atom move = 1 6.70928e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5644 | 5.5644 | 5.5644 | 0.0 | 85.02 Neigh | 0.10221 | 0.10221 | 0.10221 | 0.0 | 1.56 Comm | 0.2131 | 0.2131 | 0.2131 | 0.0 | 3.26 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.022015 | 0.022015 | 0.022015 | 0.0 | 0.34 Other | | 0.6431 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19567 ave 19567 max 19567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19567 Ave neighs/atom = 168.681 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 : 47982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47982 -327.34261 -327.34261 -8.8306971 80.941168 -72.958425 -34.474834 -327.34261 0 48000 -327.34262 -327.34262 0.36953958 2.3820432 0.57885577 -1.8522802 -327.34262 0 48100 -327.34262 -327.34262 -0.26133658 -0.086972565 -0.36642788 -0.3306093 -327.34262 0 48200 -327.34262 -327.34262 -0.0088449345 -0.011491674 -0.0033144264 -0.011728703 -327.34262 0 48300 -327.34262 -327.34262 -0.0028023428 0.0062353234 -0.013486344 -0.0011560076 -327.34262 0 48325 -327.34262 -327.34262 0.00089843383 0.0021115171 -0.0026946766 0.003278461 -327.34262 0 Loop time of 2.90334 on 1 procs for 343 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 = -327.342606119 -327.342620477 -327.342620477 Force two-norm initial, final = 0.142971 6.15651e-06 Force max component initial, final = 0.100823 4.08378e-06 Final line search alpha, max atom move = 1 4.08378e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4604 | 2.4604 | 2.4604 | 0.0 | 84.74 Neigh | 0.064447 | 0.064447 | 0.064447 | 0.0 | 2.22 Comm | 0.073659 | 0.073659 | 0.073659 | 0.0 | 2.54 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.021048 | 0.021048 | 0.021048 | 0.0 | 0.72 Other | | 0.2837 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19567 ave 19567 max 19567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19567 Ave neighs/atom = 168.681 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 : 48325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48325 -327.34739 -327.34739 -7.7658544 80.752685 -73.552761 -30.497487 -327.34739 0 48400 -327.3474 -327.3474 -0.63759019 -0.45659707 -0.64775991 -0.8084136 -327.3474 0 48500 -327.3474 -327.3474 -0.051449282 0.018841349 -0.13303085 -0.040158343 -327.3474 0 48600 -327.3474 -327.3474 0.15582892 0.084093309 0.14813229 0.23526117 -327.3474 0 48700 -327.3474 -327.3474 0.00015795411 -0.0010008608 0.0011521391 0.00032258406 -327.3474 0 48800 -327.3474 -327.3474 1.812713e-07 1.7708795e-07 5.7904978e-07 -2.1232384e-07 -327.3474 0 48881 -327.3474 -327.3474 -1.6246058e-08 -2.6623956e-08 -1.2361639e-08 -9.7525806e-09 -327.3474 0 Loop time of 4.64668 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.347388085 -327.347400715 -327.347400715 Force two-norm initial, final = 0.141749 4.32731e-11 Force max component initial, final = 0.100587 3.3161e-11 Final line search alpha, max atom move = 1 3.3161e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0031 | 4.0031 | 4.0031 | 0.0 | 86.15 Neigh | 0.067058 | 0.067058 | 0.067058 | 0.0 | 1.44 Comm | 0.079281 | 0.079281 | 0.079281 | 0.0 | 1.71 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.02 Other | | 0.4959 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 48881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48881 -327.35149 -327.35149 -6.632118 80.399811 -74.056038 -26.240127 -327.35149 0 48900 -327.3515 -327.3515 -8.4358851 -9.1199153 -2.726731 -13.461009 -327.3515 0 49000 -327.3515 -327.3515 0.22818102 1.0915301 -0.64666977 0.23968271 -327.3515 0 49100 -327.3515 -327.3515 -0.044667137 -0.0062767438 -0.21350456 0.08577989 -327.3515 0 49200 -327.3515 -327.3515 -0.0012525904 -0.018395743 0.024556069 -0.0099180965 -327.3515 0 49300 -327.3515 -327.3515 1.8709596e-05 7.6112274e-05 0.00017805995 -0.00019804343 -327.3515 0 49400 -327.3515 -327.3515 3.9864743e-07 8.8552451e-08 1.8854743e-07 9.1884242e-07 -327.3515 0 49465 -327.3515 -327.3515 1.280847e-08 -2.7408174e-08 3.6498905e-08 2.933468e-08 -327.3515 0 Loop time of 4.87911 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.351488196 -327.351499177 -327.351499177 Force two-norm initial, final = 0.140401 6.89035e-11 Force max component initial, final = 0.100147 4.54655e-11 Final line search alpha, max atom move = 1 4.54655e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3034 | 4.3034 | 4.3034 | 0.0 | 88.20 Neigh | 0.04668 | 0.04668 | 0.04668 | 0.0 | 0.96 Comm | 0.10915 | 0.10915 | 0.10915 | 0.0 | 2.24 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.02158 | 0.02158 | 0.02158 | 0.0 | 0.44 Other | | 0.3981 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49465 -327.35486 -327.35486 -5.4279734 79.890132 -74.472944 -21.701108 -327.35486 0 49500 -327.35487 -327.35487 -1.2714776 -3.5713338 3.3251887 -3.5682877 -327.35487 0 49600 -327.35487 -327.35487 -0.062221271 -0.24245072 -0.21378212 0.26956902 -327.35487 0 49700 -327.35487 -327.35487 0.00060573764 -0.023598625 -0.011931764 0.037347602 -327.35487 0 49775 -327.35487 -327.35487 0.011470513 -0.007221018 0.0096809361 0.031951621 -327.35487 0 Loop time of 2.59305 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 = energy tolerance Energy initial, next-to-last, final = -327.354862771 -327.354872249 -327.354872249 Force two-norm initial, final = 0.138977 4.47387e-05 Force max component initial, final = 0.0995112 3.97992e-05 Final line search alpha, max atom move = 1 3.97992e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1547 | 2.1547 | 2.1547 | 0.0 | 83.10 Neigh | 0.0058441 | 0.0058441 | 0.0058441 | 0.0 | 0.23 Comm | 0.035046 | 0.035046 | 0.035046 | 0.0 | 1.35 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.02 Other | | 0.3967 | | | 15.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49775 -327.35758 -327.35758 -38.306646 23.961753 -74.789228 -64.092464 -327.35758 0 49800 -327.3576 -327.3576 -1.9817171 -0.89415131 -2.7587208 -2.2922792 -327.3576 0 49900 -327.3576 -327.3576 -0.85616734 -0.81262845 -0.35090624 -1.4049673 -327.3576 0 50000 -327.3576 -327.3576 0.28457025 0.44539884 0.46899021 -0.060678307 -327.3576 0 50100 -327.3576 -327.3576 0.099733063 -0.085669225 0.17440124 0.21046717 -327.3576 0 50200 -327.3576 -327.3576 0.16035291 0.014198017 0.090969146 0.37589157 -327.3576 0 50300 -327.3576 -327.3576 -0.00046902693 -0.0057267913 0.002325879 0.0019938315 -327.3576 0 50302 -327.3576 -327.3576 -0.00051673914 0.000841718 0.0018528046 -0.0042447401 -327.3576 0 Loop time of 4.38884 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.357575149 -327.35760226 -327.35760226 Force two-norm initial, final = 0.127098 6.36366e-06 Force max component initial, final = 0.093157 5.28717e-06 Final line search alpha, max atom move = 1 5.28717e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7859 | 3.7859 | 3.7859 | 0.0 | 86.26 Neigh | 0.04827 | 0.04827 | 0.04827 | 0.0 | 1.10 Comm | 0.16375 | 0.16375 | 0.16375 | 0.0 | 3.73 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.00 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.03 Other | | 0.3896 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50302 -327.35962 -327.35962 -3.3369567 77.898011 -75.195047 -12.713834 -327.35962 0 50400 -327.35963 -327.35963 0.94570236 1.0372075 0.69261037 1.1072892 -327.35963 0 50500 -327.35963 -327.35963 -0.14798458 0.051805187 -0.15593561 -0.33982333 -327.35963 0 50600 -327.35963 -327.35963 0.086941575 0.090623695 -0.23635463 0.40655566 -327.35963 0 50700 -327.35963 -327.35963 -0.0016445634 0.040084421 -0.035554267 -0.0094638449 -327.35963 0 50800 -327.35963 -327.35963 -2.9556044e-06 1.0471454e-05 1.1993884e-05 -3.1332152e-05 -327.35963 0 50884 -327.35963 -327.35963 -4.0286073e-07 -9.9907255e-07 -1.7410445e-07 -3.5405187e-08 -327.35963 0 Loop time of 4.83159 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.359621377 -327.35962863 -327.35962863 Force two-norm initial, final = 0.135905 2.05927e-09 Force max component initial, final = 0.0970257 1.24431e-09 Final line search alpha, max atom move = 1 1.24431e-09 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1696 | 4.1696 | 4.1696 | 0.0 | 86.30 Neigh | 0.0043569 | 0.0043569 | 0.0043569 | 0.0 | 0.09 Comm | 0.12896 | 0.12896 | 0.12896 | 0.0 | 2.67 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.0011997 | 0.0011997 | 0.0011997 | 0.0 | 0.02 Other | | 0.5273 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 50884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50884 -327.3608 -327.3608 -1.9396858 76.900367 -75.339989 -7.3794354 -327.3608 0 50900 -327.36081 -327.36081 -0.77284198 -0.54290461 -1.8684767 0.092855366 -327.36081 0 51000 -327.36081 -327.36081 -0.28731451 -0.96671412 0.087498792 0.017271807 -327.36081 0 51100 -327.36081 -327.36081 -0.098246215 0.06269997 -0.20843571 -0.1490029 -327.36081 0 51200 -327.36081 -327.36081 -0.071446324 -0.17958899 0.029667051 -0.064417036 -327.36081 0 51270 -327.36081 -327.36081 -0.00021843976 -0.00069006372 -0.00092212706 0.00095687151 -327.36081 0 Loop time of 3.19041 on 1 procs for 386 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.360801354 -327.360807847 -327.360807847 Force two-norm initial, final = 0.134479 5.52658e-06 Force max component initial, final = 0.0957828 1.19183e-06 Final line search alpha, max atom move = 1 1.19183e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7748 | 2.7748 | 2.7748 | 0.0 | 86.97 Neigh | 0.021814 | 0.021814 | 0.021814 | 0.0 | 0.68 Comm | 0.075028 | 0.075028 | 0.075028 | 0.0 | 2.35 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.03 Other | | 0.3178 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 51270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51270 -327.3611 -327.3611 -0.48226414 75.741539 -75.389028 -1.7993035 -327.3611 0 51300 -327.3611 -327.3611 -0.65821499 -0.24239692 -1.2340924 -0.49815562 -327.3611 0 51400 -327.3611 -327.3611 -0.20443926 -0.16485371 -0.087545925 -0.36091816 -327.3611 0 51500 -327.3611 -327.3611 -0.041244337 -0.022754758 -0.012934898 -0.088043355 -327.3611 0 51600 -327.3611 -327.3611 -0.02127867 -0.017662212 -0.036649538 -0.0095242599 -327.3611 0 51700 -327.3611 -327.3611 -0.00079730097 -0.0023068147 -0.0026533572 0.002568269 -327.3611 0 51800 -327.3611 -327.3611 -1.1350832e-05 -7.4361112e-06 -1.4019586e-05 -1.25968e-05 -327.3611 0 51824 -327.3611 -327.3611 -9.5428222e-06 -8.5985019e-06 -7.7261626e-06 -1.2303802e-05 -327.3611 0 Loop time of 4.60074 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.361095744 -327.361101853 -327.361101853 Force two-norm initial, final = 0.133177 2.46123e-08 Force max component initial, final = 0.0943392 1.53249e-08 Final line search alpha, max atom move = 1 1.53249e-08 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0331 | 4.0331 | 4.0331 | 0.0 | 87.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18057 | 0.18057 | 0.18057 | 0.0 | 3.92 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0011454 | 0.0011454 | 0.0011454 | 0.0 | 0.02 Other | | 0.3857 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 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 : 51824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51824 -327.36064 -327.36064 0.77171639 -76.384186 75.818371 2.8809644 -327.36064 0 51900 -327.36065 -327.36065 -0.42807232 -0.39290157 -0.81664325 -0.074672135 -327.36065 0 52000 -327.36065 -327.36065 -0.0071018564 -0.0034479165 -0.0013964321 -0.01646122 -327.36065 0 52100 -327.36065 -327.36065 -0.00084631824 -0.00037157896 0.00015531306 -0.0023226888 -327.36065 0 52134 -327.36065 -327.36065 -0.00040736634 -2.6131801e-05 -0.00082955625 -0.00036641097 -327.36065 0 Loop time of 2.59249 on 1 procs for 310 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.36064129 -327.360647494 -327.360647494 Force two-norm initial, final = 0.134153 1.16638e-06 Force max component initial, final = 0.0951396 1.03319e-06 Final line search alpha, max atom move = 1 1.03319e-06 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1969 | 2.1969 | 2.1969 | 0.0 | 84.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071304 | 0.071304 | 0.071304 | 0.0 | 2.75 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.02 Other | | 0.3236 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 52134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52134 -327.35931 -327.35931 2.2223179 -77.545351 75.790774 8.421531 -327.35931 0 52200 -327.35931 -327.35931 -0.056915271 0.42510102 0.055551143 -0.65139798 -327.35931 0 52300 -327.35931 -327.35931 0.11693796 0.11084071 0.10229727 0.1376759 -327.35931 0 52400 -327.35931 -327.35931 0.13796147 0.18570633 0.12342426 0.1047538 -327.35931 0 52500 -327.35931 -327.35931 4.3995962e-05 0.00084523075 -0.0013256564 0.00061241356 -327.35931 0 52600 -327.35931 -327.35931 2.7030034e-05 1.7783719e-05 7.9782836e-06 5.5328099e-05 -327.35931 0 52700 -327.35931 -327.35931 1.2235103e-08 -4.4595689e-09 1.7664332e-07 -1.3547845e-07 -327.35931 0 52715 -327.35931 -327.35931 -1.3872496e-08 -2.2192896e-08 -1.2094973e-08 -7.3296197e-09 -327.35931 0 Loop time of 4.82733 on 1 procs for 581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.359307988 -327.359314654 -327.359314654 Force two-norm initial, final = 0.135545 4.33167e-11 Force max component initial, final = 0.096586 2.76439e-11 Final line search alpha, max atom move = 1 2.76439e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2941 | 4.2941 | 4.2941 | 0.0 | 88.95 Neigh | 0.001451 | 0.001451 | 0.001451 | 0.0 | 0.03 Comm | 0.10443 | 0.10443 | 0.10443 | 0.0 | 2.16 Output | 0.020577 | 0.020577 | 0.020577 | 0.0 | 0.43 Modify | 0.017626 | 0.017626 | 0.017626 | 0.0 | 0.37 Other | | 0.3892 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 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 : 52715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52715 -327.35713 -327.35713 3.6132658 -78.543822 75.667981 13.715639 -327.35713 0 52800 -327.35714 -327.35714 -0.18707275 -0.063998065 -0.31477166 -0.18244851 -327.35714 0 52900 -327.35714 -327.35714 0.0030710205 -0.008321258 0.011591227 0.0059430926 -327.35714 0 53000 -327.35714 -327.35714 0.00017464775 0.00056120698 0.00086689997 -0.00090416372 -327.35714 0 53010 -327.35714 -327.35714 0.00021724414 -0.00031272988 -0.0008033412 0.0017678035 -327.35714 0 Loop time of 2.47401 on 1 procs for 295 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.357134284 -327.357141776 -327.357141776 Force two-norm initial, final = 0.137048 2.78037e-06 Force max component initial, final = 0.0978298 2.20187e-06 Final line search alpha, max atom move = 1 2.20187e-06 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1225 | 2.1225 | 2.1225 | 0.0 | 85.79 Neigh | 0.0028958 | 0.0028958 | 0.0028958 | 0.0 | 0.12 Comm | 0.12816 | 0.12816 | 0.12816 | 0.0 | 5.18 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.02 Other | | 0.2197 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 53010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53010 -327.35424 -327.35424 21.714873 -52.125618 75.447556 41.822681 -327.35424 0 53100 -327.35426 -327.35426 0.19332869 0.11401887 0.13824975 0.32771745 -327.35426 0 53200 -327.35426 -327.35426 0.035341557 0.036402641 0.0015413183 0.068080711 -327.35426 0 53300 -327.35426 -327.35426 0.0088365006 0.024819496 -0.0042775815 0.0059675878 -327.35426 0 53400 -327.35426 -327.35426 0.0090119208 -0.021939181 0.035456891 0.013518052 -327.35426 0 53405 -327.35426 -327.35426 -0.00198942 -0.00093364631 -0.0031151747 -0.0019194391 -327.35426 0 Loop time of 3.30471 on 1 procs for 395 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.354242419 -327.354258102 -327.354258102 Force two-norm initial, final = 0.126088 7.35348e-06 Force max component initial, final = 0.0939736 3.87999e-06 Final line search alpha, max atom move = 1 3.87999e-06 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8296 | 2.8296 | 2.8296 | 0.0 | 85.62 Neigh | 0.0059474 | 0.0059474 | 0.0059474 | 0.0 | 0.18 Comm | 0.1574 | 0.1574 | 0.1574 | 0.0 | 4.76 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.03 Other | | 0.3108 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 53405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53405 -327.35063 -327.35063 5.946172 -80.292445 75.051082 23.079879 -327.35063 0 53500 -327.35064 -327.35064 -0.44307896 -0.41981204 0.093984698 -1.0034095 -327.35064 0 53600 -327.35064 -327.35064 -0.078213309 0.23577034 -0.20771537 -0.2626949 -327.35064 0 53700 -327.35064 -327.35064 -0.042809558 0.0057933704 -0.14659918 0.01237714 -327.35064 0 53800 -327.35064 -327.35064 -0.0055834292 -0.012449345 0.00047009888 -0.0047710419 -327.35064 0 53900 -327.35064 -327.35064 -1.7746248e-05 -2.4742011e-05 0.0001291543 -0.00015765103 -327.35064 0 53950 -327.35064 -327.35064 -1.6235497e-06 -2.770468e-06 -1.1858079e-06 -9.143731e-07 -327.35064 0 Loop time of 4.55457 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 = -327.350630134 -327.350640039 -327.350640039 Force two-norm initial, final = 0.140181 4.23696e-09 Force max component initial, final = 0.10001 3.45106e-09 Final line search alpha, max atom move = 1 3.45106e-09 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9427 | 3.9427 | 3.9427 | 0.0 | 86.57 Neigh | 0.020682 | 0.020682 | 0.020682 | 0.0 | 0.45 Comm | 0.087132 | 0.087132 | 0.087132 | 0.0 | 1.91 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0011637 | 0.0011637 | 0.0011637 | 0.0 | 0.03 Other | | 0.5027 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 53950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53950 -327.34629 -327.34629 7.1441769 -80.799712 74.648643 27.5836 -327.34629 0 54000 -327.34631 -327.34631 -0.76349078 -0.1979904 -1.172126 -0.92035592 -327.34631 0 54100 -327.34631 -327.34631 -0.27141459 -0.33531948 0.018838125 -0.49776241 -327.34631 0 54200 -327.34631 -327.34631 -0.0051748076 0.037392133 -0.0030825716 -0.049833985 -327.34631 0 54300 -327.34631 -327.34631 -0.0028105012 0.011100285 -0.012089813 -0.0074419759 -327.34631 0 54400 -327.34631 -327.34631 2.7924428e-05 -1.6045025e-06 -1.5605106e-05 0.00010098289 -327.34631 0 54484 -327.34631 -327.34631 -3.5031951e-10 -8.9333421e-09 1.498093e-09 6.3842905e-09 -327.34631 0 Loop time of 4.44698 on 1 procs for 534 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.34629421 -327.34630567 -327.34630567 Force two-norm initial, final = 0.141663 2.94072e-11 Force max component initial, final = 0.100643 1.1128e-11 Final line search alpha, max atom move = 1 1.1128e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9787 | 3.9787 | 3.9787 | 0.0 | 89.47 Neigh | 0.002954 | 0.002954 | 0.002954 | 0.0 | 0.07 Comm | 0.065596 | 0.065596 | 0.065596 | 0.0 | 1.48 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.03 Other | | 0.3984 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 54484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54484 -327.34129 -327.34129 8.2706496 -81.14696 74.151765 31.807143 -327.34129 0 54500 -327.3413 -327.3413 2.588672 0.76887421 -0.84031332 7.8374552 -327.3413 0 54600 -327.3413 -327.3413 -0.0054864303 0.13984027 -0.13597535 -0.02032421 -327.3413 0 54700 -327.3413 -327.3413 -0.067779413 -0.042208209 -0.059681065 -0.10144897 -327.3413 0 54800 -327.3413 -327.3413 -0.00034407522 -0.0036568962 0.0033602815 -0.00073561101 -327.3413 0 54900 -327.3413 -327.3413 -2.4056282e-07 -2.1957488e-07 -4.7075923e-07 -3.1354349e-08 -327.3413 0 54907 -327.3413 -327.3413 8.3459069e-09 -3.2905225e-07 3.7056393e-07 -1.6473955e-08 -327.3413 0 Loop time of 3.54146 on 1 procs for 423 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.341285711 -327.341298859 -327.341298859 Force two-norm initial, final = 0.143052 6.49903e-10 Force max component initial, final = 0.101076 4.6155e-10 Final line search alpha, max atom move = 1 4.6155e-10 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9418 | 2.9418 | 2.9418 | 0.0 | 83.07 Neigh | 0.024708 | 0.024708 | 0.024708 | 0.0 | 0.70 Comm | 0.14199 | 0.14199 | 0.14199 | 0.0 | 4.01 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.02 Other | | 0.4319 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 54907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54907 -327.33565 -327.33565 9.3262292 -81.335175 73.565705 35.748157 -327.33565 0 55000 -327.33566 -327.33566 -0.29424243 -0.18302549 -0.10406215 -0.59563965 -327.33566 0 55100 -327.33566 -327.33566 -0.031089997 0.077883959 -0.052402597 -0.11875135 -327.33566 0 55179 -327.33566 -327.33566 0.013137226 0.0098868965 0.008446531 0.021078251 -327.33566 0 Loop time of 2.30791 on 1 procs for 272 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 = -327.335649289 -327.335664207 -327.335664207 Force two-norm initial, final = 0.144311 3.64874e-05 Force max component initial, final = 0.101311 2.62549e-05 Final line search alpha, max atom move = 1 2.62549e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9907 | 1.9907 | 1.9907 | 0.0 | 86.26 Neigh | 0.005785 | 0.005785 | 0.005785 | 0.0 | 0.25 Comm | 0.11092 | 0.11092 | 0.11092 | 0.0 | 4.81 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.03 Other | | 0.1998 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 55179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55179 -327.32944 -327.32944 44.232299 -65.929143 112.32419 86.301845 -327.32944 0 55200 -327.32948 -327.32948 2.4180337 4.0653282 3.472163 -0.28339003 -327.32948 0 55300 -327.32949 -327.32949 0.24220351 0.34363396 0.59452936 -0.2115528 -327.32949 0 55400 -327.32949 -327.32949 0.13933626 0.21636084 0.073440519 0.12820742 -327.32949 0 55500 -327.32949 -327.32949 0.0024067022 0.0066885571 -0.0092820772 0.0098136268 -327.32949 0 55560 -327.32949 -327.32949 3.960849e-05 0.00077104018 0.00044109628 -0.001093311 -327.32949 0 Loop time of 3.23543 on 1 procs for 381 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.329435004 -327.329486052 -327.329486052 Force two-norm initial, final = 0.195936 1.75981e-06 Force max component initial, final = 0.139912 1.36185e-06 Final line search alpha, max atom move = 1 1.36185e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6435 | 2.6435 | 2.6435 | 0.0 | 81.71 Neigh | 0.071377 | 0.071377 | 0.071377 | 0.0 | 2.21 Comm | 0.10033 | 0.10033 | 0.10033 | 0.0 | 3.10 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.02 Other | | 0.4193 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55560 -327.32285 -327.32285 10.926602 -81.031602 71.597708 42.213699 -327.32285 0 55600 -327.32287 -327.32287 -0.60098699 -0.34799012 -0.97563993 -0.47933091 -327.32287 0 55700 -327.32287 -327.32287 0.27696991 0.2523144 0.32890372 0.24969162 -327.32287 0 55799 -327.32287 -327.32287 -0.063989438 -0.072962841 -0.085896332 -0.033109141 -327.32287 0 Loop time of 2.04743 on 1 procs for 239 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.322848544 -327.322866793 -327.322866793 Force two-norm initial, final = 0.145466 0.000168529 Force max component initial, final = 0.100938 0.000106994 Final line search alpha, max atom move = 1 0.000106994 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7361 | 1.7361 | 1.7361 | 0.0 | 84.80 Neigh | 0.029362 | 0.029362 | 0.029362 | 0.0 | 1.43 Comm | 0.10974 | 0.10974 | 0.10974 | 0.0 | 5.36 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.02 Other | | 0.1716 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55799 -327.31583 -327.31583 28.437877 -53.664528 70.679652 68.298505 -327.31583 0 55800 -327.31584 -327.31584 -25.201951 -35.213453 -11.58562 -28.806779 -327.31584 0 55900 -327.31586 -327.31586 1.343633 1.8842588 1.1135515 1.0330886 -327.31586 0 56000 -327.31586 -327.31586 0.70890508 1.2656724 0.57083298 0.29020985 -327.31586 0 56100 -327.31586 -327.31586 0.54258867 0.72291065 -0.21022598 1.1150813 -327.31586 0 56200 -327.31586 -327.31586 0.0024290708 0.021131896 -0.029361583 0.015516899 -327.31586 0 56300 -327.31586 -327.31586 -0.0017165362 -0.00022795673 -0.00089127984 -0.004030372 -327.31586 0 56393 -327.31586 -327.31586 1.8903174e-08 -5.9744502e-06 3.9772653e-05 -3.3741494e-05 -327.31586 0 Loop time of 5.02534 on 1 procs for 594 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.315833167 -327.315862579 -327.315862579 Force two-norm initial, final = 0.140887 6.78155e-08 Force max component initial, final = 0.0880442 4.95432e-08 Final line search alpha, max atom move = 1 4.95432e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.18 | 4.18 | 4.18 | 0.0 | 83.18 Neigh | 0.072972 | 0.072972 | 0.072972 | 0.0 | 1.45 Comm | 0.1633 | 0.1633 | 0.1633 | 0.0 | 3.25 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.017523 | 0.017523 | 0.017523 | 0.0 | 0.35 Other | | 0.5913 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 56393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56393 -327.3084 -327.3084 12.274777 -80.589124 69.777077 47.636379 -327.3084 0 56400 -327.30841 -327.30841 -3.1588918 -3.5559207 -4.9253058 -0.99544893 -327.30841 0 56500 -327.30842 -327.30842 0.014269565 0.093684062 0.072292416 -0.12316778 -327.30842 0 56600 -327.30842 -327.30842 0.10189828 0.16243303 0.025195925 0.11806589 -327.30842 0 56700 -327.30842 -327.30842 -0.0098540244 -0.029871451 0.025527564 -0.025218186 -327.30842 0 56800 -327.30842 -327.30842 0.00064116363 0.00064712841 0.00060188486 0.00067447762 -327.30842 0 56900 -327.30842 -327.30842 2.6863787e-06 4.8798386e-06 3.4182506e-05 -3.1003209e-05 -327.30842 0 57000 -327.30842 -327.30842 -8.4493404e-09 -2.0655671e-08 -9.5130409e-09 4.8206908e-09 -327.30842 0 57041 -327.30842 -327.30842 4.2174703e-08 3.2561861e-08 6.6033734e-08 2.7928515e-08 -327.30842 0 Loop time of 5.44818 on 1 procs for 648 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 = -327.308397701 -327.308419202 -327.308419202 Force two-norm initial, final = 0.146548 9.83049e-11 Force max component initial, final = 0.100391 8.22561e-11 Final line search alpha, max atom move = 1 8.22561e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6908 | 4.6908 | 4.6908 | 0.0 | 86.10 Neigh | 0.029156 | 0.029156 | 0.029156 | 0.0 | 0.54 Comm | 0.13279 | 0.13279 | 0.13279 | 0.0 | 2.44 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0013726 | 0.0013726 | 0.0013726 | 0.0 | 0.03 Other | | 0.5938 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57041 -327.30055 -327.30055 12.971144 -80.03095 68.793376 50.151007 -327.30055 0 57100 -327.30057 -327.30057 1.6427998 1.1763305 1.780703 1.9713658 -327.30057 0 57200 -327.30057 -327.30057 0.068754368 0.013158507 0.31154598 -0.11844139 -327.30057 0 57300 -327.30057 -327.30057 -0.097390131 -0.056240715 -0.14638641 -0.089543265 -327.30057 0 57400 -327.30057 -327.30057 0.0024897047 0.0031730558 0.0016563358 0.0026397226 -327.30057 0 57500 -327.30057 -327.30057 -1.4426522e-07 4.4650029e-06 4.9103141e-06 -9.8081127e-06 -327.30057 0 57598 -327.30057 -327.30057 7.4241635e-10 1.4815077e-09 1.8087542e-09 -1.0630129e-09 -327.30057 0 Loop time of 4.66571 on 1 procs for 557 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.300549494 -327.300572525 -327.300572525 Force two-norm initial, final = 0.146766 5.56735e-12 Force max component initial, final = 0.0996969 2.25314e-12 Final line search alpha, max atom move = 1 2.25314e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0587 | 4.0587 | 4.0587 | 0.0 | 86.99 Neigh | 0.030589 | 0.030589 | 0.030589 | 0.0 | 0.66 Comm | 0.15292 | 0.15292 | 0.15292 | 0.0 | 3.28 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 0.02 Other | | 0.4222 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 57598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57598 -327.29234 -327.29234 13.595731 -79.334285 67.73749 52.38399 -327.29234 0 57600 -327.29235 -327.29235 4.0828077 10.386726 3.6586717 -1.796975 -327.29235 0 57700 -327.29237 -327.29237 -0.98507095 -0.6307609 -1.3878153 -0.93663665 -327.29237 0 57800 -327.29237 -327.29237 0.0034429396 -0.00052122653 0.0041428847 0.0067071608 -327.29237 0 57900 -327.29237 -327.29237 -6.1012414e-06 1.9696758e-05 -0.00047379166 0.00043579118 -327.29237 0 58000 -327.29237 -327.29237 -3.7471528e-06 -3.5884414e-06 -3.6919269e-06 -3.9610901e-06 -327.29237 0 58100 -327.29237 -327.29237 3.7607851e-09 2.7155937e-09 3.6913069e-09 4.8754547e-09 -327.29237 0 58114 -327.29237 -327.29237 -1.8087903e-09 6.8077647e-09 2.8047381e-09 -1.5038874e-08 -327.29237 0 Loop time of 4.29569 on 1 procs for 516 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.292342443 -327.292366864 -327.292366864 Force two-norm initial, final = 0.146731 2.13254e-11 Force max component initial, final = 0.0988303 1.87344e-11 Final line search alpha, max atom move = 1 1.87344e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7212 | 3.7212 | 3.7212 | 0.0 | 86.63 Neigh | 0.026197 | 0.026197 | 0.026197 | 0.0 | 0.61 Comm | 0.061047 | 0.061047 | 0.061047 | 0.0 | 1.42 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.03 Other | | 0.4859 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 58114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58114 -327.28393 -327.28393 -20.020738 -98.26175 -4.1844037 42.38394 -327.28393 0 58200 -327.28395 -327.28395 -0.057790793 0.32065102 -1.564654 1.0706306 -327.28395 0 58300 -327.28395 -327.28395 -0.067415717 -0.12129254 -0.20638314 0.12542853 -327.28395 0 58400 -327.28395 -327.28395 0.08591348 0.12336218 0.15656028 -0.02218202 -327.28395 0 58500 -327.28395 -327.28395 -0.080908295 -0.094591124 -0.075320867 -0.072812894 -327.28395 0 58600 -327.28395 -327.28395 -0.021271874 -0.047858176 -0.032236113 0.016278666 -327.28395 0 58700 -327.28395 -327.28395 0.0018620229 -0.0093608196 -0.010542019 0.025488907 -327.28395 0 58798 -327.28395 -327.28395 -0.033790081 -0.039788504 -0.030242841 -0.031338898 -327.28395 0 Loop time of 5.70251 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.283931713 -327.28394872 -327.28394872 Force two-norm initial, final = 0.134391 8.00358e-05 Force max component initial, final = 0.122411 4.95688e-05 Final line search alpha, max atom move = 1 4.95688e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1149 | 5.1149 | 5.1149 | 0.0 | 89.70 Neigh | 0.061565 | 0.061565 | 0.061565 | 0.0 | 1.08 Comm | 0.13399 | 0.13399 | 0.13399 | 0.0 | 2.35 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.0014169 | 0.0014169 | 0.0014169 | 0.0 | 0.02 Other | | 0.3904 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 58798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58798 -327.27533 -327.27533 48.039784 -62.329878 103.85992 102.58931 -327.27533 0 58800 -327.27534 -327.27534 -2.6997642 7.9406934 -1.5406866 -14.499299 -327.27534 0 58900 -327.2754 -327.2754 0.057159837 0.010578965 0.13880615 0.022094394 -327.2754 0 59000 -327.2754 -327.2754 0.41776263 -0.13027168 0.8135522 0.57000738 -327.2754 0 59100 -327.2754 -327.2754 -0.038064544 -0.025472922 -0.097783181 0.0090624726 -327.2754 0 59158 -327.2754 -327.2754 0.0043229762 0.0044807258 0.0042829208 0.0042052819 -327.2754 0 Loop time of 3.08909 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 = energy tolerance Energy initial, next-to-last, final = -327.275334136 -327.275397314 -327.275397314 Force two-norm initial, final = 0.199641 1.00335e-05 Force max component initial, final = 0.129382 5.58238e-06 Final line search alpha, max atom move = 1 5.58238e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5655 | 2.5655 | 2.5655 | 0.0 | 83.05 Neigh | 0.11245 | 0.11245 | 0.11245 | 0.0 | 3.64 Comm | 0.075152 | 0.075152 | 0.075152 | 0.0 | 2.43 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.02 Other | | 0.3351 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 59158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59158 -327.26661 -327.26661 14.468132 -76.324878 62.921487 56.807788 -327.26661 0 59200 -327.26663 -327.26663 -2.3931136 2.0681625 -3.9176226 -5.3298807 -327.26663 0 59300 -327.26663 -327.26663 -0.0013167251 -0.022418337 -0.01686901 0.035337171 -327.26663 0 59309 -327.26663 -327.26663 -0.0040546885 -0.013510367 0.0092491303 -0.0079028288 -327.26663 0 Loop time of 1.32184 on 1 procs for 151 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.266606033 -327.26663321 -327.26663321 Force two-norm initial, final = 0.143683 2.41925e-05 Force max component initial, final = 0.0950852 1.68323e-05 Final line search alpha, max atom move = 1 1.68323e-05 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1259 | 1.1259 | 1.1259 | 0.0 | 85.18 Neigh | 0.072926 | 0.072926 | 0.072926 | 0.0 | 5.52 Comm | 0.028522 | 0.028522 | 0.028522 | 0.0 | 2.16 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.00 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.02 Other | | 0.09412 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 59309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59309 -327.2577 -327.2577 -19.221545 -94.888162 -8.8359383 46.059466 -327.2577 0 59400 -327.25772 -327.25772 0.46201756 -1.2692953 1.7320031 0.92334489 -327.25772 0 59500 -327.25772 -327.25772 0.23201253 0.321528 0.19938127 0.17512834 -327.25772 0 59600 -327.25772 -327.25772 -0.044420912 -0.034680198 0.11340118 -0.21198372 -327.25772 0 59660 -327.25772 -327.25772 0.00402973 0.0041733138 0.0030088243 0.0049070518 -327.25772 0 Loop time of 2.97478 on 1 procs for 351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.257701973 -327.257721641 -327.257721641 Force two-norm initial, final = 0.133077 1.3148e-05 Force max component initial, final = 0.118213 6.11298e-06 Final line search alpha, max atom move = 1 6.11298e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.537 | 2.537 | 2.537 | 0.0 | 85.28 Neigh | 0.065867 | 0.065867 | 0.065867 | 0.0 | 2.21 Comm | 0.03765 | 0.03765 | 0.03765 | 0.0 | 1.27 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.03 Other | | 0.3334 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 12 Dangerous builds = 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 : 59660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59660 -327.24871 -327.24871 14.80936 -73.885628 59.524183 58.789526 -327.24871 0 59700 -327.24874 -327.24874 1.1711738 1.3092453 1.3345357 0.86974039 -327.24874 0 59800 -327.24874 -327.24874 -0.10483305 -0.11837544 -0.12483248 -0.071291224 -327.24874 0 59900 -327.24874 -327.24874 0.0044540335 0.0082762864 0.0068762363 -0.0017904221 -327.24874 0 60000 -327.24874 -327.24874 -7.5165352e-05 -0.00044895248 -1.0324452e-05 0.00023378088 -327.24874 0 60092 -327.24874 -327.24874 9.4664899e-09 -1.096989e-08 3.5581629e-08 3.7877305e-09 -327.24874 0 Loop time of 3.63251 on 1 procs for 432 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.248713207 -327.248741412 -327.248741412 Force two-norm initial, final = 0.140764 5.60003e-11 Force max component initial, final = 0.0920461 4.43262e-11 Final line search alpha, max atom move = 1 4.43262e-11 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0723 | 3.0723 | 3.0723 | 0.0 | 84.58 Neigh | 0.0715 | 0.0715 | 0.0715 | 0.0 | 1.97 Comm | 0.13126 | 0.13126 | 0.13126 | 0.0 | 3.61 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.02 Other | | 0.3564 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60092 -327.23962 -327.23962 15.021997 -72.45939 58.095608 59.429772 -327.23962 0 60100 -327.23964 -327.23964 2.544189 6.183548 19.314373 -17.865354 -327.23964 0 60200 -327.23965 -327.23965 -0.25515478 -0.22390367 -0.33077563 -0.21078504 -327.23965 0 60300 -327.23965 -327.23965 0.00085200925 0.005727441 -0.0020329091 -0.0011385041 -327.23965 0 60400 -327.23965 -327.23965 -6.873709e-06 2.9959077e-05 -6.9621832e-05 1.9041628e-05 -327.23965 0 60500 -327.23965 -327.23965 1.1939086e-08 4.8297855e-08 4.9229256e-09 -1.7403523e-08 -327.23965 0 60524 -327.23965 -327.23965 1.3054809e-08 1.2449417e-08 1.4710325e-08 1.2004685e-08 -327.23965 0 Loop time of 3.63509 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.239622519 -327.239650982 -327.239650982 Force two-norm initial, final = 0.139128 4.15749e-11 Force max component initial, final = 0.0902706 1.83259e-11 Final line search alpha, max atom move = 1 1.83259e-11 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0709 | 3.0709 | 3.0709 | 0.0 | 84.48 Neigh | 0.051021 | 0.051021 | 0.051021 | 0.0 | 1.40 Comm | 0.11879 | 0.11879 | 0.11879 | 0.0 | 3.27 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.017279 | 0.017279 | 0.017279 | 0.0 | 0.48 Other | | 0.3769 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60524 -327.23046 -327.23046 15.176291 -70.923464 56.620096 59.832243 -327.23046 0 60600 -327.23049 -327.23049 1.1008843 -0.26471829 1.4342597 2.1331114 -327.23049 0 60700 -327.23049 -327.23049 -0.034756599 0.051177088 0.28457339 -0.44002028 -327.23049 0 60800 -327.23049 -327.23049 0.015833885 0.096590286 -0.066896822 0.017808192 -327.23049 0 60900 -327.23049 -327.23049 -0.0046178487 -0.0039581864 -0.0052492395 -0.00464612 -327.23049 0 60908 -327.23049 -327.23049 -0.035022797 -0.026144005 -0.054403383 -0.024521003 -327.23049 0 Loop time of 3.25386 on 1 procs for 384 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.23045938 -327.230487906 -327.230487906 Force two-norm initial, final = 0.137231 8.27643e-05 Force max component initial, final = 0.0883585 6.77759e-05 Final line search alpha, max atom move = 1 6.77759e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7298 | 2.7298 | 2.7298 | 0.0 | 83.90 Neigh | 0.05235 | 0.05235 | 0.05235 | 0.0 | 1.61 Comm | 0.13706 | 0.13706 | 0.13706 | 0.0 | 4.21 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.02 Other | | 0.3337 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 60908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60908 -327.22126 -327.22126 15.235093 -69.313126 55.043314 59.975091 -327.22126 0 61000 -327.22129 -327.22129 -0.5329305 -1.1202372 -0.85565877 0.3771045 -327.22129 0 61100 -327.22129 -327.22129 -0.3618768 -1.2762821 0.050000386 0.1406513 -327.22129 0 61200 -327.22129 -327.22129 -0.39235702 -0.50469068 -0.00096636369 -0.67141401 -327.22129 0 61300 -327.22129 -327.22129 -0.002473718 0.048709957 -0.016651143 -0.039479969 -327.22129 0 61400 -327.22129 -327.22129 0.013108118 0.0071255039 0.020843027 0.011355821 -327.22129 0 61500 -327.22129 -327.22129 2.6678696e-08 2.6291727e-07 -1.6544134e-06 1.4715322e-06 -327.22129 0 61546 -327.22129 -327.22129 3.3826642e-07 -3.5747773e-07 -1.5616456e-07 1.5284416e-06 -327.22129 0 Loop time of 5.37236 on 1 procs for 638 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.221260059 -327.221288467 -327.221288467 Force two-norm initial, final = 0.135044 2.22368e-09 Force max component initial, final = 0.0863536 1.90418e-09 Final line search alpha, max atom move = 1 1.90418e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5426 | 4.5426 | 4.5426 | 0.0 | 84.56 Neigh | 0.053794 | 0.053794 | 0.053794 | 0.0 | 1.00 Comm | 0.23457 | 0.23457 | 0.23457 | 0.0 | 4.37 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0013549 | 0.0013549 | 0.0013549 | 0.0 | 0.03 Other | | 0.5398 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 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 : 61546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61546 -327.21206 -327.21206 15.305391 -67.554473 53.531143 59.939503 -327.21206 0 61600 -327.21209 -327.21209 1.4980857 -0.6919625 5.0444358 0.14178372 -327.21209 0 61700 -327.21209 -327.21209 -0.087302393 -0.12146964 -0.068353912 -0.072083623 -327.21209 0 61800 -327.21209 -327.21209 -0.050003529 0.10787206 -0.061947072 -0.19593557 -327.21209 0 61900 -327.21209 -327.21209 -6.3931344e-06 0.00012890907 0.0023396519 -0.0024877403 -327.21209 0 62000 -327.21209 -327.21209 8.5186523e-05 0.00021479746 -4.8154493e-05 8.8916604e-05 -327.21209 0 62100 -327.21209 -327.21209 -3.9098763e-08 1.8054603e-08 -8.3294163e-08 -5.205673e-08 -327.21209 0 62105 -327.21209 -327.21209 -6.6730469e-09 -3.9207987e-08 1.8216582e-08 9.7226433e-10 -327.21209 0 Loop time of 4.70821 on 1 procs for 559 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.212059555 -327.212087632 -327.212087632 Force two-norm initial, final = 0.132665 5.77354e-11 Force max component initial, final = 0.0841639 4.8851e-11 Final line search alpha, max atom move = 1 4.8851e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9316 | 3.9316 | 3.9316 | 0.0 | 83.50 Neigh | 0.068652 | 0.068652 | 0.068652 | 0.0 | 1.46 Comm | 0.18625 | 0.18625 | 0.18625 | 0.0 | 3.96 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.017466 | 0.017466 | 0.017466 | 0.0 | 0.37 Other | | 0.504 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 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 : 62105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62105 -327.20289 -327.20289 15.28422 -65.731038 51.923486 59.660211 -327.20289 0 62200 -327.20292 -327.20292 -0.25834656 0.018666635 -0.83096732 0.037260999 -327.20292 0 62300 -327.20292 -327.20292 -0.088236289 0.0084524236 -0.26969466 -0.0034666308 -327.20292 0 62368 -327.20292 -327.20292 -0.049428662 -0.054946511 -0.11918439 0.025844918 -327.20292 0 Loop time of 2.23496 on 1 procs for 263 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 = -327.202891434 -327.202919016 -327.202919016 Force two-norm initial, final = 0.130009 0.000171867 Force max component initial, final = 0.0818934 0.000148488 Final line search alpha, max atom move = 1 0.000148488 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8194 | 1.8194 | 1.8194 | 0.0 | 81.41 Neigh | 0.060145 | 0.060145 | 0.060145 | 0.0 | 2.69 Comm | 0.053678 | 0.053678 | 0.053678 | 0.0 | 2.40 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.03 Other | | 0.3011 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62368 -327.19379 -327.19379 15.159198 -63.875958 50.157997 59.195554 -327.19379 0 62400 -327.19381 -327.19381 -1.2535552 -4.119401 1.6239847 -1.2652492 -327.19381 0 62500 -327.19381 -327.19381 -0.026699218 -0.034238183 -0.089610803 0.043751331 -327.19381 0 62573 -327.19381 -327.19381 0.0020062269 0.0061050942 0.0019867544 -0.0020731678 -327.19381 0 Loop time of 1.76483 on 1 procs for 205 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.193787987 -327.193814864 -327.193814864 Force two-norm initial, final = 0.127097 1.48388e-05 Force max component initial, final = 0.0795834 7.60682e-06 Final line search alpha, max atom move = 1 7.60682e-06 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5037 | 1.5037 | 1.5037 | 0.0 | 85.20 Neigh | 0.046884 | 0.046884 | 0.046884 | 0.0 | 2.66 Comm | 0.051262 | 0.051262 | 0.051262 | 0.0 | 2.90 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.02 Other | | 0.1625 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 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 : 62573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62573 -327.18478 -327.18478 15.082955 -61.823723 48.597527 58.475061 -327.18478 0 62600 -327.1848 -327.1848 -3.6608589 -1.4861676 -5.8637784 -3.6326307 -327.1848 0 62700 -327.18481 -327.18481 -1.0502572 -1.8335476 -1.6398128 0.32258877 -327.18481 0 62800 -327.18481 -327.18481 -0.75380296 -0.75048244 -1.2630567 -0.24786972 -327.18481 0 62900 -327.18481 -327.18481 -0.25962679 -0.48627549 -0.25738233 -0.035222563 -327.18481 0 63000 -327.18481 -327.18481 -0.00019920048 0.0084215352 0.018434135 -0.027453272 -327.18481 0 63100 -327.18481 -327.18481 -1.1583442e-05 -1.8113422e-05 4.3454496e-05 -6.0091399e-05 -327.18481 0 63184 -327.18481 -327.18481 3.5604565e-09 -3.4078556e-08 1.9297788e-08 2.5462138e-08 -327.18481 0 Loop time of 5.09799 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 = -327.184779927 -327.184806028 -327.184806028 Force two-norm initial, final = 0.123983 5.99318e-11 Force max component initial, final = 0.0770277 4.24617e-11 Final line search alpha, max atom move = 1 4.24617e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.394 | 4.394 | 4.394 | 0.0 | 86.19 Neigh | 0.027666 | 0.027666 | 0.027666 | 0.0 | 0.54 Comm | 0.16765 | 0.16765 | 0.16765 | 0.0 | 3.29 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0012915 | 0.0012915 | 0.0012915 | 0.0 | 0.03 Other | | 0.5072 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63184 -327.1759 -327.1759 14.90321 -59.761306 46.880523 57.590413 -327.1759 0 63200 -327.17592 -327.17592 -0.62457452 -1.3992198 3.1592534 -3.6337572 -327.17592 0 63300 -327.17592 -327.17592 0.35474948 -0.63864413 -0.65563081 2.3585234 -327.17592 0 63400 -327.17592 -327.17592 0.13556482 0.36357273 -0.10428745 0.14740919 -327.17592 0 63500 -327.17592 -327.17592 0.1569242 0.11001689 0.23813322 0.12262249 -327.17592 0 63600 -327.17592 -327.17592 0.00058621861 0.0086073179 0.0062460953 -0.013094757 -327.17592 0 63609 -327.17592 -327.17592 -0.00052451275 -0.012915127 -0.018466317 0.029807906 -327.17592 0 Loop time of 3.57288 on 1 procs for 425 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.175896805 -327.175921961 -327.175921961 Force two-norm initial, final = 0.120639 4.6724e-05 Force max component initial, final = 0.0744592 3.71385e-05 Final line search alpha, max atom move = 1 3.71385e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.113 | 3.113 | 3.113 | 0.0 | 87.13 Neigh | 0.026301 | 0.026301 | 0.026301 | 0.0 | 0.74 Comm | 0.11792 | 0.11792 | 0.11792 | 0.0 | 3.30 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.02 Other | | 0.3146 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63609 -327.16717 -327.16717 14.67713 -57.632938 45.116223 56.548105 -327.16717 0 63700 -327.16719 -327.16719 0.71724048 -0.55936103 0.90176166 1.8093208 -327.16719 0 63800 -327.16719 -327.16719 0.0095147861 0.015878037 0.0069572107 0.0057091106 -327.16719 0 63900 -327.16719 -327.16719 7.7639864e-06 2.5091856e-05 -1.3486457e-05 1.168656e-05 -327.16719 0 63919 -327.16719 -327.16719 -2.6335483e-05 -4.3000167e-05 -3.6920205e-05 9.1392387e-07 -327.16719 0 Loop time of 2.5901 on 1 procs for 310 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.167166634 -327.167190713 -327.167190713 Force two-norm initial, final = 0.117099 7.65039e-08 Force max component initial, final = 0.0718085 5.35795e-08 Final line search alpha, max atom move = 1 5.35795e-08 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2479 | 2.2479 | 2.2479 | 0.0 | 86.79 Neigh | 0.027776 | 0.027776 | 0.027776 | 0.0 | 1.07 Comm | 0.084247 | 0.084247 | 0.084247 | 0.0 | 3.25 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.02 Other | | 0.2295 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19570 ave 19570 max 19570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19570 Ave neighs/atom = 168.707 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 : 63919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63919 -327.15862 -327.15862 14.406503 -55.410419 43.3604 55.269529 -327.15862 0 64000 -327.15864 -327.15864 1.3836008 1.0141157 1.136859 1.9998278 -327.15864 0 64100 -327.15864 -327.15864 0.086723422 0.11091905 0.081679102 0.06757211 -327.15864 0 64200 -327.15864 -327.15864 0.00033751533 -0.0003949928 0.0012241445 0.00018339428 -327.15864 0 64300 -327.15864 -327.15864 -1.1274944e-07 2.9337778e-06 5.0163708e-06 -8.2883969e-06 -327.15864 0 64336 -327.15864 -327.15864 9.0620582e-09 2.1881191e-06 -1.9904815e-06 -1.7045137e-07 -327.15864 0 Loop time of 3.4937 on 1 procs for 417 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.158616035 -327.158638935 -327.158638935 Force two-norm initial, final = 0.113311 3.7126e-09 Force max component initial, final = 0.0690404 2.7265e-09 Final line search alpha, max atom move = 1 2.7265e-09 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9775 | 2.9775 | 2.9775 | 0.0 | 85.23 Neigh | 0.050889 | 0.050889 | 0.050889 | 0.0 | 1.46 Comm | 0.13432 | 0.13432 | 0.13432 | 0.0 | 3.84 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.00 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.02 Other | | 0.33 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 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 : 64336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64336 -327.15027 -327.15027 14.09206 -53.136532 41.559958 53.852755 -327.15027 0 64400 -327.15029 -327.15029 3.0137442 4.6248787 -0.70879926 5.1251533 -327.15029 0 64500 -327.15029 -327.15029 0.57790092 1.0523258 0.11810158 0.56327541 -327.15029 0 64600 -327.15029 -327.15029 0.12972369 -0.067138817 0.34476154 0.11154836 -327.15029 0 64700 -327.15029 -327.15029 0.43762263 0.51691952 0.4134771 0.38247128 -327.15029 0 64800 -327.15029 -327.15029 -4.2222202e-05 0.0019135667 -0.0011718911 -0.00086834221 -327.15029 0 64900 -327.15029 -327.15029 -1.4611222e-06 -1.2617508e-06 -2.3077946e-06 -8.1382125e-07 -327.15029 0 65000 -327.15029 -327.15029 -2.1464678e-09 -6.5034005e-08 5.7855964e-08 7.386374e-10 -327.15029 0 65004 -327.15029 -327.15029 -3.5554558e-09 -1.9180986e-08 1.6340002e-08 -7.8253834e-09 -327.15029 0 Loop time of 5.53877 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.150270257 -327.150291884 -327.150291884 Force two-norm initial, final = 0.10935 4.06781e-11 Force max component initial, final = 0.0671005 2.39007e-11 Final line search alpha, max atom move = 1 2.39007e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7764 | 4.7764 | 4.7764 | 0.0 | 86.24 Neigh | 0.027605 | 0.027605 | 0.027605 | 0.0 | 0.50 Comm | 0.11259 | 0.11259 | 0.11259 | 0.0 | 2.03 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0013247 | 0.0013247 | 0.0013247 | 0.0 | 0.02 Other | | 0.6205 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65004 -327.14215 -327.14215 13.736485 -50.802592 39.735383 52.276664 -327.14215 0 65100 -327.14217 -327.14217 -0.20909024 -0.36743571 -0.21278541 -0.047049601 -327.14217 0 65200 -327.14217 -327.14217 -0.10436916 -0.15501099 -0.15562403 -0.0024724367 -327.14217 0 65257 -327.14217 -327.14217 0.0085653325 0.0008253145 0.019263317 0.0056073662 -327.14217 0 Loop time of 2.13731 on 1 procs for 253 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.142153156 -327.142173436 -327.142173436 Force two-norm initial, final = 0.105203 4.71356e-05 Force max component initial, final = 0.0651377 2.40022e-05 Final line search alpha, max atom move = 1 2.40022e-05 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8326 | 1.8326 | 1.8326 | 0.0 | 85.74 Neigh | 0.0044081 | 0.0044081 | 0.0044081 | 0.0 | 0.21 Comm | 0.15078 | 0.15078 | 0.15078 | 0.0 | 7.05 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.00 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.02 Other | | 0.149 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65257 -327.13429 -327.13429 13.350719 -48.412185 37.908385 50.555958 -327.13429 0 65300 -327.13431 -327.13431 0.69276006 0.7999487 0.32328084 0.95505064 -327.13431 0 65400 -327.13431 -327.13431 0.41602364 -0.19019005 0.98450292 0.45375806 -327.13431 0 65500 -327.13431 -327.13431 0.1375238 0.22600759 0.040892871 0.14567093 -327.13431 0 65600 -327.13431 -327.13431 0.042833959 0.060237347 0.023212622 0.04505191 -327.13431 0 65700 -327.13431 -327.13431 -0.00020511564 -0.00049846773 -0.00058980019 0.000472921 -327.13431 0 65800 -327.13431 -327.13431 -3.6035091e-07 -5.090891e-07 -1.8978216e-07 -3.8218146e-07 -327.13431 0 65824 -327.13431 -327.13431 -1.0026949e-07 -8.3676789e-08 -9.1242853e-08 -1.2588882e-07 -327.13431 0 Loop time of 4.73599 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.134287141 -327.134306102 -327.134306102 Force two-norm initial, final = 0.100897 2.91629e-10 Force max component initial, final = 0.0629945 1.5686e-10 Final line search alpha, max atom move = 1 1.5686e-10 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.001 | 4.001 | 4.001 | 0.0 | 84.48 Neigh | 0.045075 | 0.045075 | 0.045075 | 0.0 | 0.95 Comm | 0.12814 | 0.12814 | 0.12814 | 0.0 | 2.71 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.022087 | 0.022087 | 0.022087 | 0.0 | 0.47 Other | | 0.5395 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 65824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65824 -327.12669 -327.12669 12.910925 -45.970129 36.02186 48.681044 -327.12669 0 65900 -327.12671 -327.12671 -3.0804909 -3.6799558 -4.6328111 -0.92870569 -327.12671 0 66000 -327.12671 -327.12671 0.13333398 0.073872373 0.1956382 0.13049137 -327.12671 0 66100 -327.12671 -327.12671 0.0044782966 -0.010142313 0.02232294 0.0012542627 -327.12671 0 66200 -327.12671 -327.12671 3.8681557e-05 0.00096084416 -0.0011935351 0.00034873566 -327.12671 0 66228 -327.12671 -327.12671 0.00017089804 0.00017726832 0.00017706199 0.00015836381 -327.12671 0 Loop time of 3.34721 on 1 procs for 404 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.126693609 -327.126711042 -327.126711042 Force two-norm initial, final = 0.0963931 3.71423e-07 Force max component initial, final = 0.0606592 2.20895e-07 Final line search alpha, max atom move = 1 2.20895e-07 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8467 | 2.8467 | 2.8467 | 0.0 | 85.05 Neigh | 0.026106 | 0.026106 | 0.026106 | 0.0 | 0.78 Comm | 0.15358 | 0.15358 | 0.15358 | 0.0 | 4.59 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.02 Other | | 0.3199 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 66228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66228 -327.11939 -327.11939 12.445534 -43.478984 34.136792 46.678795 -327.11939 0 66300 -327.11941 -327.11941 -0.63865027 -1.1651347 -0.15630748 -0.59450863 -327.11941 0 66400 -327.11941 -327.11941 -0.66226412 0.17406593 -1.0505049 -1.1103534 -327.11941 0 66500 -327.11941 -327.11941 -0.01275807 -0.11276351 -0.019837225 0.094326522 -327.11941 0 66600 -327.11941 -327.11941 0.0011989605 0.0052230836 -0.0015406175 -8.5584762e-05 -327.11941 0 66700 -327.11941 -327.11941 5.1218808e-05 5.6291163e-05 5.8951853e-05 3.8413407e-05 -327.11941 0 66769 -327.11941 -327.11941 -2.2062914e-08 2.2881365e-07 -1.4083692e-07 -1.5416548e-07 -327.11941 0 Loop time of 4.50071 on 1 procs for 541 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.11939212 -327.119408086 -327.119408086 Force two-norm initial, final = 0.0917492 6.67132e-10 Force max component initial, final = 0.058165 2.85129e-10 Final line search alpha, max atom move = 1 2.85129e-10 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7788 | 3.7788 | 3.7788 | 0.0 | 83.96 Neigh | 0.026184 | 0.026184 | 0.026184 | 0.0 | 0.58 Comm | 0.28225 | 0.28225 | 0.28225 | 0.0 | 6.27 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.02 Other | | 0.4122 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 66769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66769 -327.1124 -327.1124 11.947535 -40.943203 32.234682 44.551125 -327.1124 0 66800 -327.11241 -327.11241 0.061999514 4.9696113 -5.6792138 0.89560096 -327.11241 0 66900 -327.11242 -327.11242 0.41321429 1.3576285 0.28700598 -0.40499159 -327.11242 0 67000 -327.11242 -327.11242 -0.041009279 -0.11907243 0.031556402 -0.035511808 -327.11242 0 67100 -327.11242 -327.11242 0.0054710745 0.049918295 -0.05952192 0.026016848 -327.11242 0 67137 -327.11242 -327.11242 0.0061726152 0.0020616505 0.0084153163 0.0080408789 -327.11242 0 Loop time of 3.06344 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 = -327.112401263 -327.112415753 -327.112415753 Force two-norm initial, final = 0.0869588 3.26099e-05 Force max component initial, final = 0.0555145 1.04862e-05 Final line search alpha, max atom move = 1 1.04862e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5936 | 2.5936 | 2.5936 | 0.0 | 84.66 Neigh | 0.042574 | 0.042574 | 0.042574 | 0.0 | 1.39 Comm | 0.21726 | 0.21726 | 0.21726 | 0.0 | 7.09 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.02 Other | | 0.2091 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67137 -327.10574 -327.10574 11.425768 -38.363633 30.326051 42.314885 -327.10574 0 67200 -327.10575 -327.10575 0.55547686 1.3815537 1.0901893 -0.80531234 -327.10575 0 67300 -327.10575 -327.10575 0.0043684847 -0.15134982 0.1381133 0.026341983 -327.10575 0 67393 -327.10575 -327.10575 0.025127844 0.018385571 0.048127544 0.0088704182 -327.10575 0 Loop time of 2.1175 on 1 procs for 256 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.105738262 -327.10575128 -327.10575128 Force two-norm initial, final = 0.0820416 6.62978e-05 Force max component initial, final = 0.0527286 5.99715e-05 Final line search alpha, max atom move = 1 5.99715e-05 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7087 | 1.7087 | 1.7087 | 0.0 | 80.70 Neigh | 0.02331 | 0.02331 | 0.02331 | 0.0 | 1.10 Comm | 0.11376 | 0.11376 | 0.11376 | 0.0 | 5.37 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.02 Other | | 0.2711 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 67393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67393 -327.09942 -327.09942 10.888835 -35.731682 28.435177 39.963009 -327.09942 0 67400 -327.09943 -327.09943 1.3934179 4.1944247 0.16582075 -0.17999183 -327.09943 0 67500 -327.09943 -327.09943 -0.18561327 -0.49600631 0.0034359453 -0.064269457 -327.09943 0 67600 -327.09943 -327.09943 0.045698842 0.064074532 0.029063444 0.043958549 -327.09943 0 67671 -327.09943 -327.09943 0.00077752038 0.00021772748 0.0049430811 -0.0028282474 -327.09943 0 Loop time of 2.32156 on 1 procs for 278 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.099419059 -327.099430632 -327.099430632 Force two-norm initial, final = 0.0770004 7.18929e-06 Force max component initial, final = 0.0497986 6.15963e-06 Final line search alpha, max atom move = 1 6.15963e-06 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9547 | 1.9547 | 1.9547 | 0.0 | 84.20 Neigh | 0.062961 | 0.062961 | 0.062961 | 0.0 | 2.71 Comm | 0.074282 | 0.074282 | 0.074282 | 0.0 | 3.20 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.02 Other | | 0.229 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67671 -327.09346 -327.09346 10.282769 -33.099382 26.449312 37.498375 -327.09346 0 67700 -327.09347 -327.09347 -0.34775883 -0.19501438 -0.47805523 -0.37020689 -327.09347 0 67800 -327.09347 -327.09347 0.10648291 -0.17732219 0.17234878 0.32442213 -327.09347 0 67900 -327.09347 -327.09347 0.10292459 -0.0040557314 0.51270879 -0.19987927 -327.09347 0 68000 -327.09347 -327.09347 -0.12245605 -0.088349032 -0.26363412 -0.015385002 -327.09347 0 68100 -327.09347 -327.09347 0.00023187607 0.001077281 0.00044679656 -0.00082844931 -327.09347 0 68200 -327.09347 -327.09347 3.027383e-05 4.3266843e-05 3.1655911e-05 1.5898736e-05 -327.09347 0 68253 -327.09347 -327.09347 -5.3458559e-07 -7.6770128e-07 -2.9381563e-06 2.1021008e-06 -327.09347 0 Loop time of 4.79877 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.093458362 -327.093468537 -327.093468537 Force two-norm initial, final = 0.0718094 7.0721e-09 Force max component initial, final = 0.0467279 3.66131e-09 Final line search alpha, max atom move = 1 3.66131e-09 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1012 | 4.1012 | 4.1012 | 0.0 | 85.46 Neigh | 0.0043411 | 0.0043411 | 0.0043411 | 0.0 | 0.09 Comm | 0.16545 | 0.16545 | 0.16545 | 0.0 | 3.45 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0011952 | 0.0011952 | 0.0011952 | 0.0 | 0.02 Other | | 0.5264 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68253 -327.08787 -327.08787 9.6765195 -30.417339 24.490857 34.95604 -327.08787 0 68300 -327.08788 -327.08788 -1.3855415 -2.4029598 -0.43542334 -1.3182413 -327.08788 0 68400 -327.08788 -327.08788 -0.0025378976 -0.029390175 0.025399558 -0.0036230765 -327.08788 0 68443 -327.08788 -327.08788 -0.0014851943 -0.0024104493 -0.0003347254 -0.001710408 -327.08788 0 Loop time of 1.58628 on 1 procs for 190 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 = -327.08786968 -327.087878501 -327.087878501 Force two-norm initial, final = 0.066532 5.81752e-06 Force max component initial, final = 0.0435602 3.00385e-06 Final line search alpha, max atom move = 1 3.00385e-06 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3505 | 1.3505 | 1.3505 | 0.0 | 85.14 Neigh | 0.020767 | 0.020767 | 0.020767 | 0.0 | 1.31 Comm | 0.090809 | 0.090809 | 0.090809 | 0.0 | 5.72 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.00 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.03 Other | | 0.1237 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68443 -327.08267 -327.08267 9.0478895 -27.708791 22.527496 32.324963 -327.08267 0 68500 -327.08267 -327.08267 -0.028909557 -0.022350583 -0.20429534 0.13991725 -327.08267 0 68600 -327.08267 -327.08267 0.24172863 0.033241861 0.2873079 0.40463614 -327.08267 0 68700 -327.08267 -327.08267 -0.019718455 -0.0048814105 -0.032157819 -0.022116136 -327.08267 0 68800 -327.08267 -327.08267 9.6715483e-05 -0.00023511582 -0.00040920791 0.00093447018 -327.08267 0 68900 -327.08267 -327.08267 2.5243389e-06 -6.7902187e-05 5.7275636e-05 1.8199568e-05 -327.08267 0 68934 -327.08267 -327.08267 3.5069611e-09 7.7352479e-08 -7.1880529e-08 5.0489332e-09 -327.08267 0 Loop time of 4.05241 on 1 procs for 491 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.082665303 -327.082672832 -327.082672832 Force two-norm initial, final = 0.0611579 1.96829e-10 Force max component initial, final = 0.040282 9.63959e-11 Final line search alpha, max atom move = 1 9.63959e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5051 | 3.5051 | 3.5051 | 0.0 | 86.49 Neigh | 0.041013 | 0.041013 | 0.041013 | 0.0 | 1.01 Comm | 0.16123 | 0.16123 | 0.16123 | 0.0 | 3.98 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.03 Other | | 0.3439 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 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 : 68934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68934 -327.07786 -327.07786 8.4026022 -24.969689 20.556488 29.621008 -327.07786 0 69000 -327.07786 -327.07786 -0.23547563 0.47431901 0.043274548 -1.2240205 -327.07786 0 69100 -327.07786 -327.07786 0.023083419 -0.13135483 0.063531808 0.13707328 -327.07786 0 69200 -327.07786 -327.07786 0.0082946192 0.0037750123 0.0044787018 0.016630144 -327.07786 0 69300 -327.07786 -327.07786 -4.7015207e-06 -1.3534009e-05 4.4187473e-06 -4.9893007e-06 -327.07786 0 69357 -327.07786 -327.07786 1.1390401e-06 5.9341899e-05 -5.2606868e-05 -3.3179108e-06 -327.07786 0 Loop time of 3.51068 on 1 procs for 423 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 = -327.077856348 -327.077862663 -327.077862663 Force two-norm initial, final = 0.0556963 9.90778e-08 Force max component initial, final = 0.0369128 7.39518e-08 Final line search alpha, max atom move = 1 7.39518e-08 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9097 | 2.9097 | 2.9097 | 0.0 | 82.88 Neigh | 0.00143 | 0.00143 | 0.00143 | 0.0 | 0.04 Comm | 0.13349 | 0.13349 | 0.13349 | 0.0 | 3.80 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.02 Other | | 0.4651 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 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 : 69357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69357 -327.07357 -327.07357 41.383493 27.525659 57.702899 38.921922 -327.07357 0 69400 -327.07358 -327.07358 0.20876448 0.42481411 0.11036218 0.091117143 -327.07358 0 69500 -327.07358 -327.07358 -0.35573554 -0.40601783 -0.43925915 -0.22192965 -327.07358 0 69600 -327.07358 -327.07358 0.011960332 -0.00072867867 0.079599435 -0.042989761 -327.07358 0 69700 -327.07358 -327.07358 -0.0064041676 -0.031809574 0.037609781 -0.02501271 -327.07358 0 69792 -327.07358 -327.07358 -0.022707998 -0.029426654 -0.077641244 0.038943905 -327.07358 0 Loop time of 3.59488 on 1 procs for 435 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.073566782 -327.073578052 -327.073578052 Force two-norm initial, final = 0.0943475 0.000115619 Force max component initial, final = 0.0719081 9.67568e-05 Final line search alpha, max atom move = 1 9.67568e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2408 | 3.2408 | 3.2408 | 0.0 | 90.15 Neigh | 0.0014598 | 0.0014598 | 0.0014598 | 0.0 | 0.04 Comm | 0.093272 | 0.093272 | 0.093272 | 0.0 | 2.59 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.021178 | 0.021178 | 0.021178 | 0.0 | 0.59 Other | | 0.238 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69792 -327.0698 -327.0698 6.5530827 -19.981814 15.817114 23.823948 -327.0698 0 69800 -327.0698 -327.0698 -2.2766155 -3.5235653 -8.7726819 5.4664007 -327.0698 0 69900 -327.0698 -327.0698 -0.27393425 -0.028017197 -0.21194891 -0.58183664 -327.0698 0 70000 -327.0698 -327.0698 -0.23701529 -0.090625731 -0.27869119 -0.34172896 -327.0698 0 70100 -327.0698 -327.0698 -0.2344284 -0.30037718 -0.28377984 -0.11912817 -327.0698 0 70200 -327.0698 -327.0698 0.037600336 0.10673202 -0.002398015 0.0084670062 -327.0698 0 70220 -327.0698 -327.0698 0.019037106 0.015418469 0.01829126 0.023401589 -327.0698 0 Loop time of 3.52502 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 = energy tolerance Energy initial, next-to-last, final = -327.069795947 -327.069800052 -327.069800052 Force two-norm initial, final = 0.0443242 5.57386e-05 Force max component initial, final = 0.0296901 2.91636e-05 Final line search alpha, max atom move = 1 2.91636e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9827 | 2.9827 | 2.9827 | 0.0 | 84.61 Neigh | 0.023234 | 0.023234 | 0.023234 | 0.0 | 0.66 Comm | 0.081074 | 0.081074 | 0.081074 | 0.0 | 2.30 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.02 Other | | 0.437 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 70220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70220 -327.06644 -327.06644 5.9078465 -17.139542 13.93672 20.926361 -327.06644 0 70300 -327.06644 -327.06644 -0.3398822 -0.0076966536 -0.75626892 -0.25568104 -327.06644 0 70400 -327.06644 -327.06644 -0.0014048321 -0.00083685321 -0.00084442982 -0.0025332133 -327.06644 0 70434 -327.06644 -327.06644 -0.0028379331 -0.00393959 -0.0023557397 -0.0022184697 -327.06644 0 Loop time of 1.7683 on 1 procs for 214 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.066437404 -327.066440566 -327.066440566 Force two-norm initial, final = 0.0386724 6.80857e-06 Force max component initial, final = 0.0260792 4.90975e-06 Final line search alpha, max atom move = 1 4.90975e-06 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5483 | 1.5483 | 1.5483 | 0.0 | 87.56 Neigh | 0.001431 | 0.001431 | 0.001431 | 0.0 | 0.08 Comm | 0.050572 | 0.050572 | 0.050572 | 0.0 | 2.86 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.02 Other | | 0.1675 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 2 Dangerous builds = 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 : 70434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70434 -327.06352 -327.06352 39.049621 35.631839 51.375906 30.141117 -327.06352 0 70500 -327.06353 -327.06353 -0.40137301 0.19324404 -0.25502517 -1.1423379 -327.06353 0 70600 -327.06353 -327.06353 -0.14047986 -0.15703606 0.065929301 -0.33033283 -327.06353 0 70700 -327.06353 -327.06353 0.041469806 0.41153102 0.13512666 -0.42224826 -327.06353 0 70800 -327.06353 -327.06353 -0.00045133484 -0.056342081 -0.037055303 0.09204338 -327.06353 0 70900 -327.06353 -327.06353 -1.1493583e-05 -2.3769144e-05 -3.4589092e-06 -7.2526952e-06 -327.06353 0 71000 -327.06353 -327.06353 -5.4568424e-08 1.1804681e-07 -2.1563824e-07 -6.6113842e-08 -327.06353 0 71068 -327.06353 -327.06353 -1.6151834e-08 -2.3308092e-08 -8.0935813e-09 -1.7053829e-08 -327.06353 0 Loop time of 5.24961 on 1 procs for 634 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 = -327.063521806 -327.063530697 -327.063530697 Force two-norm initial, final = 0.0873935 5.27802e-11 Force max component initial, final = 0.064027 2.90483e-11 Final line search alpha, max atom move = 1 2.90483e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6124 | 4.6124 | 4.6124 | 0.0 | 87.86 Neigh | 0.0028927 | 0.0028927 | 0.0028927 | 0.0 | 0.06 Comm | 0.16765 | 0.16765 | 0.16765 | 0.0 | 3.19 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0012767 | 0.0012767 | 0.0012767 | 0.0 | 0.02 Other | | 0.4651 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 71068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71068 -327.06124 -327.06124 3.9960243 -12.040781 9.2493908 14.779463 -327.06124 0 71100 -327.06124 -327.06124 0.5779981 0.4451334 1.3687065 -0.079845563 -327.06124 0 71200 -327.06124 -327.06124 -0.24048875 -0.026989426 -0.22886558 -0.46561124 -327.06124 0 71300 -327.06124 -327.06124 -0.0059618802 -0.0027733505 -0.0044948542 -0.010617436 -327.06124 0 71400 -327.06124 -327.06124 -0.0006570078 -0.00059017032 -0.00073570008 -0.00064515299 -327.06124 0 71500 -327.06124 -327.06124 3.2327341e-07 1.583028e-07 5.4728239e-07 2.6423504e-07 -327.06124 0 71520 -327.06124 -327.06124 5.5864912e-08 -8.484289e-08 -3.721704e-09 2.5615933e-07 -327.06124 0 Loop time of 3.72843 on 1 procs for 452 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.061239596 -327.061241233 -327.061241233 Force two-norm initial, final = 0.0269571 3.38608e-10 Force max component initial, final = 0.0184196 3.19249e-10 Final line search alpha, max atom move = 1 3.19249e-10 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.248 | 3.248 | 3.248 | 0.0 | 87.11 Neigh | 0.0015368 | 0.0015368 | 0.0015368 | 0.0 | 0.04 Comm | 0.12294 | 0.12294 | 0.12294 | 0.0 | 3.30 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.02 Other | | 0.3549 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 2 Dangerous builds = 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 : 71520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71520 -327.05959 -327.05959 2.8230317 -9.4595854 6.9804132 10.948267 -327.05959 0 71600 -327.0596 -327.0596 -0.083863113 -0.30885614 -0.17587425 0.23314105 -327.0596 0 71700 -327.0596 -327.0596 -0.12062099 -0.117962 0.18260855 -0.42650953 -327.0596 0 71800 -327.0596 -327.0596 0.032248343 0.029291217 -0.031959371 0.099413183 -327.0596 0 71900 -327.0596 -327.0596 -0.010143219 0.010046683 0.00098237318 -0.041458713 -327.0596 0 72000 -327.0596 -327.0596 3.3363916e-07 7.0872131e-07 1.6933647e-07 1.228597e-07 -327.0596 0 72100 -327.0596 -327.0596 -7.4257406e-10 -1.5805801e-09 9.0184766e-10 -1.5489897e-09 -327.0596 0 72158 -327.0596 -327.0596 -2.5583315e-09 -7.1785725e-09 -5.66813e-10 7.0390907e-11 -327.0596 0 Loop time of 5.28466 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.059585832 -327.059603197 -327.059603197 Force two-norm initial, final = 0.027041 9.46014e-12 Force max component initial, final = 0.0136448 8.94673e-12 Final line search alpha, max atom move = 1 8.94673e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6544 | 4.6544 | 4.6544 | 0.0 | 88.07 Neigh | 0.042839 | 0.042839 | 0.042839 | 0.0 | 0.81 Comm | 0.12781 | 0.12781 | 0.12781 | 0.0 | 2.42 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.0013318 | 0.0013318 | 0.0013318 | 0.0 | 0.03 Other | | 0.4581 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 72158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72158 -327.05854 -327.05854 1.7457954 -6.8750633 4.7742916 7.3381577 -327.05854 0 72200 -327.05854 -327.05854 -1.0054195 -0.66033358 -1.1167229 -1.2392019 -327.05854 0 72300 -327.05854 -327.05854 -0.31548353 -0.40840235 -0.45400516 -0.084043064 -327.05854 0 72400 -327.05854 -327.05854 -0.0057610507 -0.0068959089 -0.0034550483 -0.0069321951 -327.05854 0 72500 -327.05854 -327.05854 -5.2132124e-05 0.00018519021 3.9364746e-06 -0.00034552306 -327.05854 0 72524 -327.05854 -327.05854 -3.735698e-05 -2.9424405e-05 -4.5004275e-05 -3.7642261e-05 -327.05854 0 Loop time of 3.01842 on 1 procs for 366 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.058542063 -327.058542706 -327.058542706 Force two-norm initial, final = 0.0142859 2.97307e-07 Force max component initial, final = 0.00914557 8.44266e-08 Final line search alpha, max atom move = 1 8.44266e-08 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5008 | 2.5008 | 2.5008 | 0.0 | 82.85 Neigh | 0.021774 | 0.021774 | 0.021774 | 0.0 | 0.72 Comm | 0.1311 | 0.1311 | 0.1311 | 0.0 | 4.34 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.00 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.02 Other | | 0.3638 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 2 Dangerous builds = 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 : 72524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72524 -327.05792 -327.05792 1.0257567 -4.0285612 2.7982285 4.3076027 -327.05792 0 72600 -327.05792 -327.05792 0.018081251 -0.21694914 0.1812743 0.089918593 -327.05792 0 72700 -327.05792 -327.05792 0.0065485865 0.0082820753 0.0079440429 0.0034196414 -327.05792 0 72725 -327.05792 -327.05792 -0.0093071565 0.0021271921 -0.029745324 -0.00030333735 -327.05792 0 Loop time of 1.64999 on 1 procs for 201 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.057919534 -327.057919919 -327.057919919 Force two-norm initial, final = 0.00854475 3.72018e-05 Force max component initial, final = 0.00536859 3.70718e-05 Final line search alpha, max atom move = 1 3.70718e-05 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4536 | 1.4536 | 1.4536 | 0.0 | 88.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090996 | 0.090996 | 0.090996 | 0.0 | 5.51 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.02 Other | | 0.1049 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72725 -327.05774 -327.05774 0.29401903 -1.1771478 0.7919073 1.2672976 -327.05774 0 72800 -327.05774 -327.05774 0.011089251 -0.021354968 -0.004592145 0.059214866 -327.05774 0 72900 -327.05774 -327.05774 0.0031092142 0.0074078436 0.0021143779 -0.00019457882 -327.05774 0 72975 -327.05774 -327.05774 -6.4349202e-05 0.0004674296 -0.0011044155 0.00044393831 -327.05774 0 Loop time of 2.07654 on 1 procs for 250 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.057736062 -327.057736324 -327.057736324 Force two-norm initial, final = 0.00318375 1.60134e-06 Force max component initial, final = 0.00157944 1.37644e-06 Final line search alpha, max atom move = 1 1.37644e-06 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8141 | 1.8141 | 1.8141 | 0.0 | 87.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072632 | 0.072632 | 0.072632 | 0.0 | 3.50 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.03 Other | | 0.1892 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 72975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72975 -327.05799 -327.05799 -0.41978977 1.6707452 -1.1558597 -1.7742548 -327.05799 0 73000 -327.05799 -327.05799 -1.1209278 -0.48556768 -1.5657757 -1.31144 -327.05799 0 73100 -327.05799 -327.05799 -0.054428724 -0.077371715 0.15730482 -0.24321927 -327.05799 0 73200 -327.05799 -327.05799 0.012577702 0.014730523 0.013433892 0.00956869 -327.05799 0 73300 -327.05799 -327.05799 -2.7714917e-05 -0.00016420377 -0.00085093596 0.00093199498 -327.05799 0 73400 -327.05799 -327.05799 5.3449334e-08 1.6835929e-07 3.1530803e-07 -3.2331932e-07 -327.05799 0 73452 -327.05799 -327.05799 -2.3002499e-08 -5.542689e-08 4.2693805e-08 -5.6274412e-08 -327.05799 0 Loop time of 3.90973 on 1 procs for 477 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 = -327.057992083 -327.057992356 -327.057992356 Force two-norm initial, final = 0.00400339 1.3298e-10 Force max component initial, final = 0.00221127 7.01353e-11 Final line search alpha, max atom move = 1 7.01353e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4674 | 3.4674 | 3.4674 | 0.0 | 88.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062467 | 0.062467 | 0.062467 | 0.0 | 1.60 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.02 Other | | 0.3788 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 73452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73452 -327.05869 -327.05869 -1.1414756 4.5176908 -3.1301266 -4.811991 -327.05869 0 73500 -327.05869 -327.05869 0.020006594 -0.13362345 0.027613535 0.1660297 -327.05869 0 73600 -327.05869 -327.05869 -0.022909181 0.012144419 0.31802521 -0.39889718 -327.05869 0 73700 -327.05869 -327.05869 0.00048180752 -0.024659781 -0.0025001081 0.028605312 -327.05869 0 73762 -327.05869 -327.05869 -0.00099284264 0.00040582953 -0.0011311218 -0.0022532356 -327.05869 0 Loop time of 2.56553 on 1 procs for 310 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.058686982 -327.058687401 -327.058687401 Force two-norm initial, final = 0.00950452 4.23021e-06 Force max component initial, final = 0.00599722 2.80823e-06 Final line search alpha, max atom move = 1 2.80823e-06 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2921 | 2.2921 | 2.2921 | 0.0 | 89.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034589 | 0.034589 | 0.034589 | 0.0 | 1.35 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.02 Other | | 0.2381 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 73762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73762 -327.05982 -327.05982 -1.8610359 7.3609445 -5.1047783 -7.8392739 -327.05982 0 73800 -327.05982 -327.05982 -0.21961285 0.32704204 -0.0018485394 -0.98403205 -327.05982 0 73900 -327.05982 -327.05982 0.5167912 0.88911065 0.57804725 0.083215697 -327.05982 0 74000 -327.05982 -327.05982 -0.016018042 -0.21859308 -0.08799911 0.25853807 -327.05982 0 74100 -327.05982 -327.05982 0.0010720247 0.0061755535 0.0034572745 -0.0064167539 -327.05982 0 74200 -327.05982 -327.05982 -3.0091911e-06 -2.9803336e-06 -3.0962933e-06 -2.9509463e-06 -327.05982 0 74253 -327.05982 -327.05982 -2.5819474e-10 2.6467002e-09 2.3356339e-09 -5.7569183e-09 -327.05982 0 Loop time of 4.03476 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.059819093 -327.059819792 -327.059819792 Force two-norm initial, final = 0.0152563 1.5467e-11 Force max component initial, final = 0.00977013 7.17489e-12 Final line search alpha, max atom move = 1 7.17489e-12 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5312 | 3.5312 | 3.5312 | 0.0 | 87.52 Neigh | 0.021801 | 0.021801 | 0.021801 | 0.0 | 0.54 Comm | 0.0796 | 0.0796 | 0.0796 | 0.0 | 1.97 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.02 Other | | 0.401 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 74253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74253 -327.06163 -327.06163 -3.1361191 9.8739048 -7.4340438 -11.848218 -327.06163 0 74300 -327.06165 -327.06165 -0.20684889 -0.43308587 0.050434925 -0.23789572 -327.06165 0 74400 -327.06165 -327.06165 -0.13577899 -0.12232151 -0.30570866 0.020693206 -327.06165 0 74500 -327.06165 -327.06165 -0.0143556 0.045809563 -0.018020417 -0.070855946 -327.06165 0 74600 -327.06165 -327.06165 0.044503831 0.032101677 0.060159385 0.041250432 -327.06165 0 74700 -327.06165 -327.06165 -8.8764339e-05 -0.00013227767 -0.00077808633 0.00064407098 -327.06165 0 74753 -327.06165 -327.06165 -2.7971874e-07 1.5612885e-06 4.3754401e-06 -6.7758848e-06 -327.06165 0 Loop time of 4.17952 on 1 procs for 500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.061632726 -327.061650191 -327.061650191 Force two-norm initial, final = 0.0280578 2.46094e-08 Force max component initial, final = 0.0147665 8.44482e-09 Final line search alpha, max atom move = 1 8.44482e-09 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6084 | 3.6084 | 3.6084 | 0.0 | 86.34 Neigh | 0.07026 | 0.07026 | 0.07026 | 0.0 | 1.68 Comm | 0.060735 | 0.060735 | 0.060735 | 0.0 | 1.45 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.00 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.02 Other | | 0.4389 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 74753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74753 -327.06402 -327.06402 -38.021683 -37.507066 -49.090223 -27.467759 -327.06402 0 74800 -327.06402 -327.06402 1.3607293 3.0127133 0.37164532 0.6978294 -327.06402 0 74900 -327.06402 -327.06402 -0.024123312 -0.43688719 0.021281908 0.34323535 -327.06402 0 75000 -327.06402 -327.06402 0.37365103 0.2249385 0.17108455 0.72493005 -327.06402 0 75100 -327.06402 -327.06402 -0.06754522 -0.06736614 -0.059108373 -0.076161146 -327.06402 0 75200 -327.06402 -327.06402 -0.00018936716 -0.00024633305 -0.00021297768 -0.00010879075 -327.06402 0 75300 -327.06402 -327.06402 -1.2222927e-07 -3.7511726e-09 8.6537984e-07 -1.2283165e-06 -327.06402 0 75333 -327.06402 -327.06402 -7.3431952e-08 -5.4447277e-08 -1.1009494e-07 -5.5753636e-08 -327.06402 0 Loop time of 4.78156 on 1 procs for 580 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.064015164 -327.064022986 -327.064022986 Force two-norm initial, final = 0.085055 2.14773e-10 Force max component initial, final = 0.0611811 1.37208e-10 Final line search alpha, max atom move = 1 1.37208e-10 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0799 | 4.0799 | 4.0799 | 0.0 | 85.33 Neigh | 0.0028913 | 0.0028913 | 0.0028913 | 0.0 | 0.06 Comm | 0.21447 | 0.21447 | 0.21447 | 0.0 | 4.49 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.02 Other | | 0.4829 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 75333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75333 -327.06703 -327.06703 -5.2965443 14.806198 -12.253912 -18.441919 -327.06703 0 75400 -327.06703 -327.06703 0.93751983 0.27682399 1.4084986 1.1272369 -327.06703 0 75500 -327.06703 -327.06703 0.038744982 0.011289104 0.059436296 0.045509547 -327.06703 0 75577 -327.06703 -327.06703 -0.0022014714 -0.0002908724 -0.0039253533 -0.0023881886 -327.06703 0 Loop time of 2.03114 on 1 procs for 244 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.06702525 -327.067027756 -327.067027756 Force two-norm initial, final = 0.0338691 5.92983e-06 Force max component initial, final = 0.0229833 4.89198e-06 Final line search alpha, max atom move = 1 4.89198e-06 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.684 | 1.684 | 1.684 | 0.0 | 82.91 Neigh | 0.024704 | 0.024704 | 0.024704 | 0.0 | 1.22 Comm | 0.068637 | 0.068637 | 0.068637 | 0.0 | 3.38 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.02 Other | | 0.2532 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75577 -327.07045 -327.07045 -5.9931503 17.607132 -14.230931 -21.355652 -327.07045 0 75600 -327.07046 -327.07046 0.25355209 -0.32140333 0.48537983 0.59667976 -327.07046 0 75700 -327.07046 -327.07046 -0.14558716 0.10273063 -0.16298926 -0.37650285 -327.07046 0 75800 -327.07046 -327.07046 -0.0068277439 0.013984317 0.0024549193 -0.036922468 -327.07046 0 75821 -327.07046 -327.07046 0.0019611073 -0.0025814446 -0.0045027879 0.012967555 -327.07046 0 Loop time of 2.02964 on 1 procs for 244 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.070453329 -327.070456657 -327.070456657 Force two-norm initial, final = 0.0395537 1.85549e-05 Force max component initial, final = 0.0266144 1.61608e-05 Final line search alpha, max atom move = 1 1.61608e-05 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.745 | 1.745 | 1.745 | 0.0 | 85.98 Neigh | 0.023312 | 0.023312 | 0.023312 | 0.0 | 1.15 Comm | 0.064433 | 0.064433 | 0.064433 | 0.0 | 3.17 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.03 Other | | 0.1962 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 75821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75821 -327.0743 -327.0743 -6.6709698 20.389564 -16.199081 -24.203392 -327.0743 0 75900 -327.0743 -327.0743 -0.064144376 -0.018660837 -0.16765921 -0.0061130823 -327.0743 0 76000 -327.0743 -327.0743 -0.019022628 -0.046108296 0.019531353 -0.03049094 -327.0743 0 76100 -327.0743 -327.0743 -0.027624431 -0.029432513 -0.016462277 -0.036978502 -327.0743 0 76157 -327.0743 -327.0743 0.013582485 -0.016825593 0.021182089 0.036390959 -327.0743 0 Loop time of 2.76731 on 1 procs for 336 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 = -327.07429857 -327.074302834 -327.074302834 Force two-norm initial, final = 0.0451688 5.84047e-05 Force max component initial, final = 0.0301632 4.5352e-05 Final line search alpha, max atom move = 1 4.5352e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4259 | 2.4259 | 2.4259 | 0.0 | 87.66 Neigh | 0.023288 | 0.023288 | 0.023288 | 0.0 | 0.84 Comm | 0.11323 | 0.11323 | 0.11323 | 0.0 | 4.09 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.02 Other | | 0.2041 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 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 : 76157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76157 -327.07868 -327.07868 -41.519476 -27.19272 -58.048853 -39.316854 -327.07868 0 76200 -327.07869 -327.07869 0.83301417 0.71177487 1.1374087 0.64985893 -327.07869 0 76300 -327.07869 -327.07869 0.016591048 0.052868188 -0.14400432 0.14090927 -327.07869 0 76400 -327.07869 -327.07869 0.0011276282 0.00094891119 -0.0056340985 0.008068072 -327.07869 0 76500 -327.07869 -327.07869 -0.0010939366 -0.0018407595 -0.00035060986 -0.0010904404 -327.07869 0 76600 -327.07869 -327.07869 2.5356066e-08 -4.0845063e-08 8.9169503e-08 2.7743759e-08 -327.07869 0 76607 -327.07869 -327.07869 -4.9765976e-08 -5.5486992e-08 -2.782413e-08 -6.5986806e-08 -327.07869 0 Loop time of 3.71593 on 1 procs for 450 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.078679981 -327.078691522 -327.078691522 Force two-norm initial, final = 0.0948078 1.13923e-10 Force max component initial, final = 0.0723421 8.22322e-11 Final line search alpha, max atom move = 1 8.22322e-11 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3323 | 3.3323 | 3.3323 | 0.0 | 89.68 Neigh | 0.023344 | 0.023344 | 0.023344 | 0.0 | 0.63 Comm | 0.094265 | 0.094265 | 0.094265 | 0.0 | 2.54 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.021269 | 0.021269 | 0.021269 | 0.0 | 0.57 Other | | 0.2446 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 76607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76607 -327.08356 -327.08356 -8.4888534 25.379237 -20.837593 -30.008205 -327.08356 0 76700 -327.08357 -327.08357 -0.28449751 0.017668496 -0.86096494 -0.010196096 -327.08357 0 76800 -327.08357 -327.08357 -0.0070148775 -0.21493277 0.49387116 -0.29998303 -327.08357 0 76900 -327.08357 -327.08357 -0.073794179 -0.11996817 -0.043981529 -0.057432835 -327.08357 0 77000 -327.08357 -327.08357 3.3960813e-05 -0.00041762712 -4.2484771e-05 0.00056199433 -327.08357 0 77020 -327.08357 -327.08357 0.00094636647 -0.00070681265 0.0086764694 -0.0051305573 -327.08357 0 Loop time of 3.41865 on 1 procs for 413 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.08356094 -327.083567442 -327.083567442 Force two-norm initial, final = 0.0564898 1.2632e-05 Force max component initial, final = 0.0373955 1.08124e-05 Final line search alpha, max atom move = 1 1.08124e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0878 | 3.0878 | 3.0878 | 0.0 | 90.32 Neigh | 0.026091 | 0.026091 | 0.026091 | 0.0 | 0.76 Comm | 0.10104 | 0.10104 | 0.10104 | 0.0 | 2.96 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.02 Other | | 0.2028 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 77020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77020 -327.08883 -327.08883 -9.1278612 28.097913 -22.788387 -32.69311 -327.08883 0 77100 -327.08884 -327.08884 1.8650523 2.5774964 0.86979629 2.1478642 -327.08884 0 77200 -327.08884 -327.08884 -0.038448123 0.14769142 -0.28941963 0.02638384 -327.08884 0 77300 -327.08884 -327.08884 -0.025648566 0.010536205 0.063522489 -0.15100439 -327.08884 0 77400 -327.08884 -327.08884 0.0006514326 0.00061027653 0.00067421928 0.00066980199 -327.08884 0 77500 -327.08884 -327.08884 4.7903147e-07 -3.831245e-08 -4.7905156e-07 1.9544584e-06 -327.08884 0 77597 -327.08884 -327.08884 -1.1771228e-09 1.1368662e-09 -4.6443079e-09 -2.3926758e-11 -327.08884 0 Loop time of 4.78169 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.08882933 -327.088837056 -327.088837056 Force two-norm initial, final = 0.0619087 1.04206e-11 Force max component initial, final = 0.040741 5.78759e-12 Final line search alpha, max atom move = 1 5.78759e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0317 | 4.0317 | 4.0317 | 0.0 | 84.32 Neigh | 0.047928 | 0.047928 | 0.047928 | 0.0 | 1.00 Comm | 0.14958 | 0.14958 | 0.14958 | 0.0 | 3.13 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.021517 | 0.021517 | 0.021517 | 0.0 | 0.45 Other | | 0.5308 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 77597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77597 -327.09448 -327.09448 -9.7485684 30.790812 -24.747232 -35.289284 -327.09448 0 77600 -327.09448 -327.09448 2.0476071 -7.3636919 20.371056 -6.8645427 -327.09448 0 77700 -327.09449 -327.09449 0.91788927 2.0028518 0.99609623 -0.2452802 -327.09449 0 77800 -327.09449 -327.09449 -0.0556713 -0.19522939 -0.18745534 0.21567083 -327.09449 0 77900 -327.09449 -327.09449 -0.02185658 -0.0016451675 -0.030087168 -0.033837405 -327.09449 0 78000 -327.09449 -327.09449 -0.0018366518 -0.0024869957 -0.001554015 -0.0014689448 -327.09449 0 78100 -327.09449 -327.09449 -2.6376148e-06 -1.4677402e-05 1.2006032e-05 -5.2414736e-06 -327.09449 0 78200 -327.09449 -327.09449 1.7356303e-08 3.0093175e-09 3.7655889e-08 1.1403703e-08 -327.09449 0 78208 -327.09449 -327.09449 -9.0316098e-09 -1.0526876e-08 1.1401615e-08 -2.7969568e-08 -327.09449 0 Loop time of 5.06837 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 = -327.094480006 -327.094489031 -327.094489031 Force two-norm initial, final = 0.0672392 4.02786e-11 Force max component initial, final = 0.0439759 3.48546e-11 Final line search alpha, max atom move = 1 3.48546e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3419 | 4.3419 | 4.3419 | 0.0 | 85.67 Neigh | 0.026192 | 0.026192 | 0.026192 | 0.0 | 0.52 Comm | 0.10183 | 0.10183 | 0.10183 | 0.0 | 2.01 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Modify | 0.00121 | 0.00121 | 0.00121 | 0.0 | 0.02 Other | | 0.597 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 78208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78208 -327.1005 -327.1005 -10.346125 33.452946 -26.686965 -37.804355 -327.1005 0 78300 -327.10051 -327.10051 0.36129987 0.76793607 0.50264809 -0.18668453 -327.10051 0 78400 -327.10051 -327.10051 0.14973854 -0.046039372 0.32732184 0.16793314 -327.10051 0 78500 -327.10051 -327.10051 0.14353715 0.14333778 0.19164145 0.095632236 -327.10051 0 78600 -327.10051 -327.10051 0.28949404 0.33328292 0.29059351 0.24460568 -327.10051 0 78700 -327.10051 -327.10051 3.9703831e-05 0.00070486938 -0.00086850525 0.00028274737 -327.10051 0 78743 -327.10051 -327.10051 -8.5181559e-06 0.00021033185 -0.00014150021 -9.4386101e-05 -327.10051 0 Loop time of 4.4584 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.100500471 -327.100510855 -327.100510855 Force two-norm initial, final = 0.0724679 3.38696e-07 Force max component initial, final = 0.0471096 2.62095e-07 Final line search alpha, max atom move = 1 2.62095e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6692 | 3.6692 | 3.6692 | 0.0 | 82.30 Neigh | 0.086162 | 0.086162 | 0.086162 | 0.0 | 1.93 Comm | 0.27821 | 0.27821 | 0.27821 | 0.0 | 6.24 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.02 Other | | 0.4235 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78743 -327.10688 -327.10688 -10.919447 36.082268 -28.615192 -40.225417 -327.10688 0 78800 -327.10689 -327.10689 0.32940663 1.0415755 0.31647565 -0.36983126 -327.10689 0 78900 -327.10689 -327.10689 -0.0028375821 -0.015713369 0.04538898 -0.038188357 -327.10689 0 79000 -327.10689 -327.10689 0.0039220806 0.010202352 -0.0070730461 0.0086369361 -327.10689 0 79100 -327.10689 -327.10689 -0.0017193029 0.00082124121 0.0027953189 -0.0087744689 -327.10689 0 79200 -327.10689 -327.10689 -2.4618718e-06 -2.9130177e-06 4.5965965e-06 -9.0691941e-06 -327.10689 0 79300 -327.10689 -327.10689 3.2657185e-09 3.3104107e-09 1.9103159e-09 4.5764289e-09 -327.10689 0 79313 -327.10689 -327.10689 3.0406826e-09 -1.4283741e-09 5.3717507e-09 5.1786711e-09 -327.10689 0 Loop time of 4.70869 on 1 procs for 570 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.106877023 -327.106888814 -327.106888814 Force two-norm initial, final = 0.0775868 1.38789e-11 Force max component initial, final = 0.050126 6.69392e-12 Final line search alpha, max atom move = 1 6.69392e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8935 | 3.8935 | 3.8935 | 0.0 | 82.69 Neigh | 0.086057 | 0.086057 | 0.086057 | 0.0 | 1.83 Comm | 0.14908 | 0.14908 | 0.14908 | 0.0 | 3.17 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.02 Other | | 0.5787 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79313 -327.11359 -327.11359 -11.46645 38.675094 -30.530208 -42.544237 -327.11359 0 79400 -327.11361 -327.11361 0.098987935 -0.00083451371 0.33038778 -0.032589457 -327.11361 0 79500 -327.11361 -327.11361 0.026465838 -0.020303069 0.060855357 0.038845225 -327.11361 0 79600 -327.11361 -327.11361 0.0075088201 0.00042092676 0.0098176265 0.012287907 -327.11361 0 79700 -327.11361 -327.11361 8.8138615e-05 0.0014697478 -0.0014607585 0.00025542647 -327.11361 0 79736 -327.11361 -327.11361 3.3638512e-05 0.00035629913 -0.0003273884 7.2004814e-05 -327.11361 0 Loop time of 3.53532 on 1 procs for 423 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.113594737 -327.113607971 -327.113607971 Force two-norm initial, final = 0.0825856 6.23807e-07 Force max component initial, final = 0.053015 4.43973e-07 Final line search alpha, max atom move = 1 4.43973e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0563 | 3.0563 | 3.0563 | 0.0 | 86.45 Neigh | 0.029094 | 0.029094 | 0.029094 | 0.0 | 0.82 Comm | 0.040549 | 0.040549 | 0.040549 | 0.0 | 1.15 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.021232 | 0.021232 | 0.021232 | 0.0 | 0.60 Other | | 0.388 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79736 -327.12064 -327.12064 -11.985045 41.229262 -32.431412 -44.752986 -327.12064 0 79800 -327.12065 -327.12065 -0.35325255 -0.28158068 -0.48391555 -0.29426142 -327.12065 0 79900 -327.12065 -327.12065 0.0099162925 -0.0088099858 0.053705194 -0.015146331 -327.12065 0 80000 -327.12065 -327.12065 0.00061496696 0.00025841806 -0.0016652544 0.0032517372 -327.12065 0 80100 -327.12065 -327.12065 1.2290744e-05 0.00013367846 0.00011053347 -0.00020733969 -327.12065 0 80151 -327.12065 -327.12065 -4.7503662e-07 1.132929e-07 -7.7497238e-07 -7.6343037e-07 -327.12065 0 Loop time of 3.45863 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 = -327.120637445 -327.120652141 -327.120652141 Force two-norm initial, final = 0.087456 1.84303e-08 Force max component initial, final = 0.0557666 3.88641e-09 Final line search alpha, max atom move = 1 3.88641e-09 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9993 | 2.9993 | 2.9993 | 0.0 | 86.72 Neigh | 0.04806 | 0.04806 | 0.04806 | 0.0 | 1.39 Comm | 0.1174 | 0.1174 | 0.1174 | 0.0 | 3.39 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.02 Other | | 0.2929 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 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 : 80151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80151 -327.12799 -327.12799 -12.473222 43.740238 -34.316246 -46.843657 -327.12799 0 80200 -327.128 -327.128 0.044770358 -0.85433919 3.23386 -2.2452097 -327.128 0 80300 -327.128 -327.128 0.1720429 -0.067583917 0.30724194 0.27647068 -327.128 0 80400 -327.128 -327.128 0.033443875 0.07768652 0.012774476 0.0098706275 -327.128 0 80500 -327.128 -327.128 0.0022571134 0.00094863238 0.0017978545 0.0040248533 -327.128 0 80595 -327.128 -327.128 1.5446694e-05 1.2976703e-05 1.4683965e-05 1.8679413e-05 -327.128 0 Loop time of 3.70211 on 1 procs for 444 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.127987707 -327.128003871 -327.128003871 Force two-norm initial, final = 0.092187 3.37856e-08 Force max component initial, final = 0.0583711 2.32763e-08 Final line search alpha, max atom move = 1 2.32763e-08 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2388 | 3.2388 | 3.2388 | 0.0 | 87.49 Neigh | 0.042548 | 0.042548 | 0.042548 | 0.0 | 1.15 Comm | 0.09839 | 0.09839 | 0.09839 | 0.0 | 2.66 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.02 Other | | 0.3213 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4336 ave 4336 max 4336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 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 : 80595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80595 -327.13563 -327.13563 -12.928738 46.205745 -36.184155 -48.807804 -327.13563 0 80600 -327.13564 -327.13564 -19.232782 -6.4191614 -41.106816 -10.172368 -327.13564 0 80700 -327.13564 -327.13564 -0.10116748 -0.045728143 0.62941548 -0.88718977 -327.13564 0 80800 -327.13564 -327.13564 0.060225013 -0.093280486 0.30446047 -0.030504946 -327.13564 0 80900 -327.13564 -327.13564 0.043613722 -0.65398628 0.26668747 0.51813997 -327.13564 0 81000 -327.13564 -327.13564 0.0061980246 0.0060052853 0.0049355612 0.0076532273 -327.13564 0 81100 -327.13564 -327.13564 4.5890965e-06 5.5699664e-05 -4.7138465e-05 5.2060898e-06 -327.13564 0 81183 -327.13564 -327.13564 -4.8954616e-07 -5.2988433e-06 -6.8487779e-06 1.0678983e-05 -327.13564 0 Loop time of 4.88608 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 = -327.135626794 -327.135644416 -327.135644416 Force two-norm initial, final = 0.0967702 1.7828e-08 Force max component initial, final = 0.0608178 1.33069e-08 Final line search alpha, max atom move = 1 1.33069e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1513 | 4.1513 | 4.1513 | 0.0 | 84.96 Neigh | 0.10788 | 0.10788 | 0.10788 | 0.0 | 2.21 Comm | 0.16223 | 0.16223 | 0.16223 | 0.0 | 3.32 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.00 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.02 Other | | 0.4634 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 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 : 81183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81183 -327.14353 -327.14353 -13.349532 48.621913 -38.033256 -50.637254 -327.14353 0 81200 -327.14355 -327.14355 -4.6530269 8.5104092 -1.1849488 -21.284541 -327.14355 0 81300 -327.14355 -327.14355 -0.16026435 -0.013811891 -0.16515891 -0.30182224 -327.14355 0 81353 -327.14355 -327.14355 0.0066182051 0.0080978422 0.0042294916 0.0075272816 -327.14355 0 Loop time of 1.46275 on 1 procs for 170 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.143534665 -327.143553718 -327.143553718 Force two-norm initial, final = 0.101196 2.32012e-05 Force max component initial, final = 0.0630966 1.00899e-05 Final line search alpha, max atom move = 1 1.00899e-05 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2199 | 1.2199 | 1.2199 | 0.0 | 83.40 Neigh | 0.071301 | 0.071301 | 0.071301 | 0.0 | 4.87 Comm | 0.029176 | 0.029176 | 0.029176 | 0.0 | 1.99 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.02 Other | | 0.142 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 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 : 81353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81353 -327.15169 -327.15169 -13.7268 50.993388 -39.857615 -52.316173 -327.15169 0 81400 -327.15171 -327.15171 1.9081815 4.8332011 -0.59410215 1.4854454 -327.15171 0 81500 -327.15171 -327.15171 0.013868216 0.025593748 -0.0082961021 0.024307001 -327.15171 0 81600 -327.15171 -327.15171 -0.0036399499 8.5856906e-05 -0.0045754076 -0.006430299 -327.15171 0 81700 -327.15171 -327.15171 5.3531929e-05 4.9085671e-05 0.00010788125 3.6288713e-06 -327.15171 0 81800 -327.15171 -327.15171 -1.6934313e-09 9.7016741e-09 -9.4555914e-09 -5.3263765e-09 -327.15171 0 81821 -327.15171 -327.15171 -3.5827078e-08 -1.018462e-08 1.7607775e-07 -2.7337436e-07 -327.15171 0 Loop time of 3.93007 on 1 procs for 468 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.151689958 -327.151710384 -327.151710384 Force two-norm initial, final = 0.105452 4.06936e-10 Force max component initial, final = 0.0651877 3.40637e-10 Final line search alpha, max atom move = 1 3.40637e-10 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3209 | 3.3209 | 3.3209 | 0.0 | 84.50 Neigh | 0.047981 | 0.047981 | 0.047981 | 0.0 | 1.22 Comm | 0.10391 | 0.10391 | 0.10391 | 0.0 | 2.64 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.03 Other | | 0.4561 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 81821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81821 -327.16007 -327.16007 -14.078177 53.291907 -41.667962 -53.858475 -327.16007 0 81900 -327.16009 -327.16009 0.57507048 4.8649221 -0.78033896 -2.3593717 -327.16009 0 82000 -327.16009 -327.16009 -0.24811616 -0.35327872 -0.1526635 -0.23840626 -327.16009 0 82100 -327.16009 -327.16009 -0.033032552 -0.049352312 -0.049260429 -0.0004849155 -327.16009 0 82200 -327.16009 -327.16009 0.005762315 -0.0012254714 0.012736312 0.0057761044 -327.16009 0 82209 -327.16009 -327.16009 -1.4737926e-05 0.0016635265 -0.0015671079 -0.00014063234 -327.16009 0 Loop time of 3.25984 on 1 procs for 388 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 = -327.160069903 -327.160091671 -327.160091671 Force two-norm initial, final = 0.109536 5.14416e-06 Force max component initial, final = 0.0671085 2.07268e-06 Final line search alpha, max atom move = 1 2.07268e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8033 | 2.8033 | 2.8033 | 0.0 | 86.00 Neigh | 0.029143 | 0.029143 | 0.029143 | 0.0 | 0.89 Comm | 0.13691 | 0.13691 | 0.13691 | 0.0 | 4.20 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.02 Other | | 0.2895 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19559 ave 19559 max 19559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19559 Ave neighs/atom = 168.612 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 : 82209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82209 -327.16865 -327.16865 -14.381698 55.539843 -43.451454 -55.233483 -327.16865 0 82300 -327.16867 -327.16867 0.9182539 -2.2924936 2.4184142 2.628841 -327.16867 0 82400 -327.16867 -327.16867 0.035889948 0.036525241 0.034034642 0.03710996 -327.16867 0 82500 -327.16867 -327.16867 0.025444555 0.030624092 0.025985196 0.019724378 -327.16867 0 82600 -327.16867 -327.16867 1.5336017e-05 0.00047518154 0.00037298161 -0.00080215511 -327.16867 0 82700 -327.16867 -327.16867 -1.7908147e-10 6.2382838e-09 4.6997721e-09 -1.14753e-08 -327.16867 0 82751 -327.16867 -327.16867 1.1837727e-09 2.8571385e-09 8.2431684e-10 -1.3013712e-10 -327.16867 0 Loop time of 4.50052 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.16865044 -327.168673461 -327.168673461 Force two-norm initial, final = 0.113434 4.53406e-12 Force max component initial, final = 0.0692025 3.5598e-12 Final line search alpha, max atom move = 1 3.5598e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7935 | 3.7935 | 3.7935 | 0.0 | 84.29 Neigh | 0.043835 | 0.043835 | 0.043835 | 0.0 | 0.97 Comm | 0.16011 | 0.16011 | 0.16011 | 0.0 | 3.56 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.041744 | 0.041744 | 0.041744 | 0.0 | 0.93 Other | | 0.4611 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19559 ave 19559 max 19559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19559 Ave neighs/atom = 168.612 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 : 82751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82751 -327.17741 -327.17741 -14.641737 57.720126 -45.205581 -56.439756 -327.17741 0 82800 -327.17743 -327.17743 -0.56534583 -3.0955677 0.74408207 0.65544809 -327.17743 0 82900 -327.17743 -327.17743 -1.2935394 -0.93271668 -0.75953836 -2.1883632 -327.17743 0 83000 -327.17743 -327.17743 0.22374868 0.47013976 0.057504097 0.14360218 -327.17743 0 83100 -327.17743 -327.17743 -0.042016246 -0.079033455 -0.037311885 -0.0097033978 -327.17743 0 83200 -327.17743 -327.17743 5.0301695e-05 -0.002913605 0.00071008387 0.0023544262 -327.17743 0 83237 -327.17743 -327.17743 -2.7855846e-06 7.476771e-05 -7.5465391e-05 -7.6590727e-06 -327.17743 0 Loop time of 4.04813 on 1 procs for 486 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.177406081 -327.177430258 -327.177430258 Force two-norm initial, final = 0.117133 1.33045e-07 Force max component initial, final = 0.071918 9.40294e-08 Final line search alpha, max atom move = 1 9.40294e-08 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4751 | 3.4751 | 3.4751 | 0.0 | 85.84 Neigh | 0.071292 | 0.071292 | 0.071292 | 0.0 | 1.76 Comm | 0.12093 | 0.12093 | 0.12093 | 0.0 | 2.99 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.02 Other | | 0.3796 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19567 ave 19567 max 19567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19567 Ave neighs/atom = 168.681 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 : 83237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83237 -327.18631 -327.18631 -14.856144 59.833735 -46.932984 -57.469184 -327.18631 0 83300 -327.18633 -327.18633 -0.20844615 0.84674169 -0.63842934 -0.83365078 -327.18633 0 83400 -327.18634 -327.18634 -0.14150345 -0.20752029 -0.14808611 -0.068903961 -327.18634 0 83500 -327.18634 -327.18634 -0.036890369 -0.038518683 -0.014002297 -0.058150128 -327.18634 0 83575 -327.18634 -327.18634 -0.04287183 -0.010432523 -0.055360847 -0.062822121 -327.18634 0 Loop time of 2.8503 on 1 procs for 338 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.186309941 -327.186335166 -327.186335166 Force two-norm initial, final = 0.12063 0.000106412 Force max component initial, final = 0.0745504 7.82748e-05 Final line search alpha, max atom move = 1 7.82748e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4818 | 2.4818 | 2.4818 | 0.0 | 87.07 Neigh | 0.031943 | 0.031943 | 0.031943 | 0.0 | 1.12 Comm | 0.11038 | 0.11038 | 0.11038 | 0.0 | 3.87 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.02 Other | | 0.2254 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19567 ave 19567 max 19567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19567 Ave neighs/atom = 168.681 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 : 83575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83575 -327.19533 -327.19533 -15.065582 61.864171 -48.68501 -58.375906 -327.19533 0 83600 -327.19536 -327.19536 -0.75638924 -0.81070165 -0.76987252 -0.68859355 -327.19536 0 83700 -327.19536 -327.19536 -0.0056720466 -0.014049286 -0.039571094 0.036604241 -327.19536 0 83772 -327.19536 -327.19536 -0.0011017221 0.0060817867 -0.0040177186 -0.0053692344 -327.19536 0 Loop time of 1.71505 on 1 procs for 197 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.195333739 -327.195359892 -327.195359892 Force two-norm initial, final = 0.123985 1.50616e-05 Force max component initial, final = 0.0770791 7.57711e-06 Final line search alpha, max atom move = 1 7.57711e-06 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4034 | 1.4034 | 1.4034 | 0.0 | 81.83 Neigh | 0.054094 | 0.054094 | 0.054094 | 0.0 | 3.15 Comm | 0.091722 | 0.091722 | 0.091722 | 0.0 | 5.35 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.02 Other | | 0.1654 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19567 ave 19567 max 19567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19567 Ave neighs/atom = 168.681 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 : 83772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83772 -327.20445 -327.20445 -15.140368 63.844678 -50.297432 -58.96835 -327.20445 0 83800 -327.20447 -327.20447 -12.210791 -7.8639372 -2.9998924 -25.768544 -327.20447 0 83900 -327.20447 -327.20447 0.021462233 0.078088069 -0.3883749 0.37467353 -327.20447 0 84000 -327.20447 -327.20447 -0.058746841 -0.15369396 0.052122672 -0.074669232 -327.20447 0 84100 -327.20447 -327.20447 -0.0075695483 -0.050460691 0.015383387 0.012368659 -327.20447 0 84200 -327.20447 -327.20447 -0.0007788832 -0.00058452956 -0.00068674614 -0.0010653739 -327.20447 0 84300 -327.20447 -327.20447 -2.272778e-08 -1.6777227e-08 4.642525e-08 -9.7831363e-08 -327.20447 0 84325 -327.20447 -327.20447 -8.6126952e-09 -8.4032539e-08 5.3138516e-08 5.0559373e-09 -327.20447 0 Loop time of 4.61284 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 = -327.204447783 -327.204474738 -327.204474738 Force two-norm initial, final = 0.126987 1.32136e-10 Force max component initial, final = 0.0795455 1.04692e-10 Final line search alpha, max atom move = 1 1.04692e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0282 | 4.0282 | 4.0282 | 0.0 | 87.32 Neigh | 0.090487 | 0.090487 | 0.090487 | 0.0 | 1.96 Comm | 0.10379 | 0.10379 | 0.10379 | 0.0 | 2.25 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0011249 | 0.0011249 | 0.0011249 | 0.0 | 0.02 Other | | 0.389 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19567 ave 19567 max 19567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19567 Ave neighs/atom = 168.681 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 : 84325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84325 -327.21362 -327.21362 -15.203743 65.721667 -51.922119 -59.410777 -327.21362 0 84400 -327.21365 -327.21365 -1.0740595 -1.1348862 -1.7467655 -0.3405267 -327.21365 0 84500 -327.21365 -327.21365 -0.44491434 -0.29788403 -0.078467477 -0.95839151 -327.21365 0 84600 -327.21365 -327.21365 -0.40555432 -0.40736867 -0.30332001 -0.50597429 -327.21365 0 84700 -327.21365 -327.21365 0.34897284 0.2946705 0.55120064 0.20104738 -327.21365 0 84778 -327.21365 -327.21365 0.0014089953 0.0029297039 0.00063106307 0.00066621901 -327.21365 0 Loop time of 3.77585 on 1 procs for 453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.213621047 -327.213648606 -327.213648606 Force two-norm initial, final = 0.129808 4.08331e-06 Force max component initial, final = 0.0818828 3.6499e-06 Final line search alpha, max atom move = 1 3.6499e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2068 | 3.2068 | 3.2068 | 0.0 | 84.93 Neigh | 0.049587 | 0.049587 | 0.049587 | 0.0 | 1.31 Comm | 0.20075 | 0.20075 | 0.20075 | 0.0 | 5.32 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.02 Other | | 0.3177 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19567 ave 19567 max 19567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19567 Ave neighs/atom = 168.681 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 : 84778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84778 -327.22282 -327.22282 -15.212524 67.521806 -53.512228 -59.647152 -327.22282 0 84800 -327.22285 -327.22285 -13.004139 -17.247577 -10.422623 -11.342217 -327.22285 0 84900 -327.22285 -327.22285 -0.15682692 -0.18286542 -0.093544963 -0.19407038 -327.22285 0 85000 -327.22285 -327.22285 -0.0047692436 0.017486567 -0.013340317 -0.018453981 -327.22285 0 85100 -327.22285 -327.22285 0.00023390813 0.0050875574 0.0067982782 -0.011184111 -327.22285 0 85121 -327.22285 -327.22285 0.00011239998 0.00023752992 0.00056478298 -0.00046511297 -327.22285 0 Loop time of 2.9059 on 1 procs for 343 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.222820989 -327.222849011 -327.222849011 Force two-norm initial, final = 0.132405 3.54035e-06 Force max component initial, final = 0.0841243 7.03666e-07 Final line search alpha, max atom move = 1 7.03666e-07 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4301 | 2.4301 | 2.4301 | 0.0 | 83.63 Neigh | 0.090329 | 0.090329 | 0.090329 | 0.0 | 3.11 Comm | 0.098181 | 0.098181 | 0.098181 | 0.0 | 3.38 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.02 Other | | 0.2865 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19567 ave 19567 max 19567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19567 Ave neighs/atom = 168.681 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 : 85121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85121 -327.23201 -327.23201 -15.167694 69.226088 -55.062597 -59.666573 -327.23201 0 85200 -327.23204 -327.23204 0.18780925 0.22854097 -0.069533205 0.40441999 -327.23204 0 85300 -327.23204 -327.23204 -0.012478533 -0.029036986 -0.033734201 0.025335587 -327.23204 0 85317 -327.23204 -327.23204 0.0046528645 0.0050588322 0.0049424575 0.0039573037 -327.23204 0 Loop time of 1.66421 on 1 procs for 196 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.232013791 -327.232042096 -327.232042096 Force two-norm initial, final = 0.134755 1.33625e-05 Force max component initial, final = 0.0862463 6.30221e-06 Final line search alpha, max atom move = 1 6.30221e-06 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3811 | 1.3811 | 1.3811 | 0.0 | 82.99 Neigh | 0.030398 | 0.030398 | 0.030398 | 0.0 | 1.83 Comm | 0.083071 | 0.083071 | 0.083071 | 0.0 | 4.99 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.02078 | 0.02078 | 0.02078 | 0.0 | 1.25 Other | | 0.1488 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19575 ave 19575 max 19575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19575 Ave neighs/atom = 168.75 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 : 85317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85317 -327.24116 -327.24116 -15.058711 70.84309 -56.565435 -59.453789 -327.24116 0 85400 -327.24119 -327.24119 0.63603222 0.2727043 0.12590515 1.5094872 -327.24119 0 85500 -327.24119 -327.24119 -0.094635467 -0.25077174 -0.36224823 0.32911356 -327.24119 0 85600 -327.24119 -327.24119 -0.040829108 0.14250802 0.17000136 -0.43499671 -327.24119 0 85700 -327.24119 -327.24119 -0.15150291 -0.208234 -0.15170465 -0.094570062 -327.24119 0 85800 -327.24119 -327.24119 0.00010049427 0.00032395687 5.6898933e-05 -7.9372978e-05 -327.24119 0 85900 -327.24119 -327.24119 5.3459741e-07 -1.8574374e-06 1.9111298e-06 1.5500998e-06 -327.24119 0 86000 -327.24119 -327.24119 -4.7130192e-10 2.709909e-08 1.3419996e-08 -4.1932992e-08 -327.24119 0 86011 -327.24119 -327.24119 -5.7132287e-10 9.714364e-09 4.214282e-08 -5.3571152e-08 -327.24119 0 Loop time of 5.74982 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.24116427 -327.241192661 -327.241192661 Force two-norm initial, final = 0.136854 8.72292e-11 Force max component initial, final = 0.0882595 6.67422e-11 Final line search alpha, max atom move = 1 6.67422e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8193 | 4.8193 | 4.8193 | 0.0 | 83.82 Neigh | 0.0099754 | 0.0099754 | 0.0099754 | 0.0 | 0.17 Comm | 0.21229 | 0.21229 | 0.21229 | 0.0 | 3.69 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.00 Modify | 0.001368 | 0.001368 | 0.001368 | 0.0 | 0.02 Other | | 0.7067 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19575 ave 19575 max 19575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19575 Ave neighs/atom = 168.75 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 : 86011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86011 -327.25024 -327.25024 -14.898618 72.350486 -58.031499 -59.014841 -327.25024 0 86100 -327.25026 -327.25026 -1.387378 -0.34137592 -3.1085537 -0.71220423 -327.25026 0 86200 -327.25026 -327.25026 0.21301164 0.59231366 -0.072081234 0.11880251 -327.25026 0 86300 -327.25026 -327.25026 0.32450944 0.52305769 0.37559608 0.074874549 -327.25026 0 86400 -327.25026 -327.25026 0.0016337523 -0.00012867082 0.0011715228 0.0038584051 -327.25026 0 86495 -327.25026 -327.25026 -0.00044768593 -0.00044290151 -0.00030944015 -0.00059071612 -327.25026 0 Loop time of 4.03067 on 1 procs for 484 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.25023589 -327.250264194 -327.250264194 Force two-norm initial, final = 0.138701 1.00864e-06 Force max component initial, final = 0.0901361 7.35939e-07 Final line search alpha, max atom move = 1 7.35939e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4553 | 3.4553 | 3.4553 | 0.0 | 85.72 Neigh | 0.049466 | 0.049466 | 0.049466 | 0.0 | 1.23 Comm | 0.10013 | 0.10013 | 0.10013 | 0.0 | 2.48 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.021283 | 0.021283 | 0.021283 | 0.0 | 0.53 Other | | 0.4043 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19575 ave 19575 max 19575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19575 Ave neighs/atom = 168.75 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 : 86495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86495 -327.25919 -327.25919 -14.672197 73.758277 -59.444153 -58.330717 -327.25919 0 86500 -327.25921 -327.25921 -26.240197 -19.594381 -56.119311 -3.0068984 -327.25921 0 86600 -327.25922 -327.25922 0.47400598 1.6724247 -1.4999464 1.2495396 -327.25922 0 86700 -327.25922 -327.25922 0.22499128 0.449725 -0.014401049 0.23964988 -327.25922 0 86800 -327.25922 -327.25922 -0.064620385 -0.071296096 -0.10053147 -0.022033584 -327.25922 0 86900 -327.25922 -327.25922 0.00037079579 0.0056247472 0.0053742766 -0.0098866365 -327.25922 0 87000 -327.25922 -327.25922 4.4051202e-06 -3.8269962e-06 4.3606945e-06 1.2681662e-05 -327.25922 0 87100 -327.25922 -327.25922 -5.8231184e-08 -5.0729079e-08 -1.0734838e-07 -1.6616094e-08 -327.25922 0 87152 -327.25922 -327.25922 7.5561947e-09 6.4896923e-10 2.6101024e-09 1.9409513e-08 -327.25922 0 Loop time of 5.4663 on 1 procs for 657 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 = -327.259190909 -327.259218918 -327.259218918 Force two-norm initial, final = 0.140286 4.28828e-11 Force max component initial, final = 0.0918886 2.41808e-11 Final line search alpha, max atom move = 1 2.41808e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7405 | 4.7405 | 4.7405 | 0.0 | 86.72 Neigh | 0.089847 | 0.089847 | 0.089847 | 0.0 | 1.64 Comm | 0.16995 | 0.16995 | 0.16995 | 0.0 | 3.11 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.021692 | 0.021692 | 0.021692 | 0.0 | 0.40 Other | | 0.4441 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19575 ave 19575 max 19575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19575 Ave neighs/atom = 168.75 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 : 87152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87152 -327.2681 -327.2681 19.28542 94.794243 8.7212044 -45.659188 -327.2681 0 87200 -327.26812 -327.26812 -0.34982757 -1.499588 1.4413363 -0.99123103 -327.26812 0 87300 -327.26812 -327.26812 0.37419755 -0.024486808 0.89531878 0.25176067 -327.26812 0 87400 -327.26812 -327.26812 0.17620828 -0.44393443 0.19564276 0.77691652 -327.26812 0 87500 -327.26812 -327.26812 -0.01214898 0.019892468 -0.05221848 -0.0041209266 -327.26812 0 87600 -327.26812 -327.26812 -0.0012629407 -0.0016576894 -0.0062267423 0.0040956097 -327.26812 0 87700 -327.26812 -327.26812 4.1999092e-06 6.5140116e-06 5.7121676e-06 3.735483e-07 -327.26812 0 87800 -327.26812 -327.26812 -1.614606e-08 5.2195037e-08 -5.2594571e-08 -4.8038647e-08 -327.26812 0 87900 -327.26812 -327.26812 -1.572993e-09 -2.0839085e-08 1.4722264e-09 1.464788e-08 -327.26812 0 87941 -327.26812 -327.26812 -1.0293398e-09 -2.0588857e-09 -2.0540233e-09 1.0248896e-09 -327.26812 0 Loop time of 6.46745 on 1 procs for 789 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.268099695 -327.26811921 -327.26811921 Force two-norm initial, final = 0.132724 6.58404e-12 Force max component initial, final = 0.118094 2.56485e-12 Final line search alpha, max atom move = 1 2.56485e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6984 | 5.6984 | 5.6984 | 0.0 | 88.11 Neigh | 0.061469 | 0.061469 | 0.061469 | 0.0 | 0.95 Comm | 0.17476 | 0.17476 | 0.17476 | 0.0 | 2.70 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0015538 | 0.0015538 | 0.0015538 | 0.0 | 0.02 Other | | 0.531 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19575 ave 19575 max 19575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19575 Ave neighs/atom = 168.75 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 : 87941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87941 -327.27682 -327.27682 -14.310162 76.157528 -62.815391 -56.272622 -327.27682 0 88000 -327.27684 -327.27684 0.33925592 -0.46405295 2.3882185 -0.90639782 -327.27684 0 88100 -327.27684 -327.27684 0.2312029 0.13896486 0.017955681 0.53668815 -327.27684 0 88200 -327.27684 -327.27684 0.1786023 0.10888322 0.41552355 0.011400137 -327.27684 0 88300 -327.27684 -327.27684 0.023887373 0.024286391 0.026566637 0.02080909 -327.27684 0 88351 -327.27684 -327.27684 -0.0016221064 -0.0016891816 -0.0009537469 -0.0022233906 -327.27684 0 Loop time of 3.43519 on 1 procs for 410 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.276817014 -327.276843929 -327.276843929 Force two-norm initial, final = 0.143118 5.19361e-06 Force max component initial, final = 0.0948779 2.76996e-06 Final line search alpha, max atom move = 1 2.76996e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8972 | 2.8972 | 2.8972 | 0.0 | 84.34 Neigh | 0.074157 | 0.074157 | 0.074157 | 0.0 | 2.16 Comm | 0.097346 | 0.097346 | 0.097346 | 0.0 | 2.83 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.02 Other | | 0.3655 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19575 ave 19575 max 19575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19575 Ave neighs/atom = 168.75 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 : 88351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88351 -327.28533 -327.28533 -47.863037 62.005877 -103.60716 -101.98783 -327.28533 0 88400 -327.28539 -327.28539 0.093646945 -4.0295742 4.1341916 0.17632348 -327.28539 0 88500 -327.28539 -327.28539 -0.14347807 -0.47403116 0.91765666 -0.87405972 -327.28539 0 88600 -327.28539 -327.28539 -0.5867102 -2.0706556 -2.3722273 2.6827523 -327.28539 0 88700 -327.28539 -327.28539 -0.064613105 -0.13432047 0.14960082 -0.20911967 -327.28539 0 88800 -327.28539 -327.28539 0.0026638767 -0.0010183751 0.0066182267 0.0023917785 -327.28539 0 88900 -327.28539 -327.28539 0.00012880603 -1.6423299e-06 0.00027864158 0.00010941885 -327.28539 0 89000 -327.28539 -327.28539 2.556978e-07 -1.6146759e-06 1.3481688e-06 1.0336005e-06 -327.28539 0 89035 -327.28539 -327.28539 -3.0605103e-08 -9.2452658e-08 5.7782051e-08 -5.7144701e-08 -327.28539 0 Loop time of 5.74965 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.285331463 -327.285394312 -327.285394312 Force two-norm initial, final = 0.198776 1.57854e-10 Force max component initial, final = 0.129073 1.15165e-10 Final line search alpha, max atom move = 1 1.15165e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8905 | 4.8905 | 4.8905 | 0.0 | 85.06 Neigh | 0.10317 | 0.10317 | 0.10317 | 0.0 | 1.79 Comm | 0.13539 | 0.13539 | 0.13539 | 0.0 | 2.35 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0013716 | 0.0013716 | 0.0013716 | 0.0 | 0.02 Other | | 0.619 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19575 ave 19575 max 19575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19575 Ave neighs/atom = 168.75 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 : 89035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89035 -327.29376 -327.29376 20.116287 98.126368 4.0890648 -41.866572 -327.29376 0 89100 -327.29378 -327.29378 -0.399079 0.1156471 -1.0484524 -0.26443172 -327.29378 0 89200 -327.29378 -327.29378 0.28161899 -0.47659044 0.53143771 0.79000971 -327.29378 0 89300 -327.29378 -327.29378 -0.30533487 -0.37701785 -0.53938143 0.00039467239 -327.29378 0 89400 -327.29378 -327.29378 -0.43859974 -0.37049655 -0.092714242 -0.85258841 -327.29378 0 89500 -327.29378 -327.29378 -0.010064579 -0.011192 -0.01348848 -0.0055132574 -327.29378 0 89600 -327.29378 -327.29378 -0.0020350181 -0.0026918374 -0.0024327197 -0.00098049711 -327.29378 0 89700 -327.29378 -327.29378 -0.00013347457 -0.0001318832 -0.00015605148 -0.00011248901 -327.29378 0 89752 -327.29378 -327.29378 5.1584466e-07 4.5141404e-07 5.6926959e-07 5.2685034e-07 -327.29378 0 Loop time of 5.94086 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.293762853 -327.293779623 -327.293779623 Force two-norm initial, final = 0.133954 2.01437e-08 Force max component initial, final = 0.122239 4.12743e-09 Final line search alpha, max atom move = 1 4.12743e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2096 | 5.2096 | 5.2096 | 0.0 | 87.69 Neigh | 0.027757 | 0.027757 | 0.027757 | 0.0 | 0.47 Comm | 0.25388 | 0.25388 | 0.25388 | 0.0 | 4.27 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.021806 | 0.021806 | 0.021806 | 0.0 | 0.37 Other | | 0.4276 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19575 ave 19575 max 19575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19575 Ave neighs/atom = 168.75 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 : 89752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89752 -327.3019 -327.3019 -13.413702 79.113141 -67.610186 -51.744061 -327.3019 0 89800 -327.30192 -327.30192 -0.69234989 -2.0939548 -4.247156 4.2640611 -327.30192 0 89900 -327.30192 -327.30192 -0.03110617 -0.12071585 0.10106419 -0.073666847 -327.30192 0 90000 -327.30192 -327.30192 -0.067672569 -0.14652288 0.025049176 -0.081544001 -327.30192 0 90100 -327.30192 -327.30192 -0.0067743651 0.0044356065 -0.012081879 -0.012676823 -327.30192 0 90154 -327.30192 -327.30192 -6.6753001e-05 -0.00011152529 -0.00023556948 0.00014683577 -327.30192 0 Loop time of 3.34726 on 1 procs for 402 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.301899806 -327.301923892 -327.301923892 Force two-norm initial, final = 0.146071 3.61139e-06 Force max component initial, final = 0.0985559 6.47207e-07 Final line search alpha, max atom move = 1 6.47207e-07 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7351 | 2.7351 | 2.7351 | 0.0 | 81.71 Neigh | 0.092972 | 0.092972 | 0.092972 | 0.0 | 2.78 Comm | 0.080434 | 0.080434 | 0.080434 | 0.0 | 2.40 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.02 Other | | 0.4379 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 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 : 90154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90154 -327.30968 -327.30968 -12.780693 79.797663 -68.662466 -49.477278 -327.30968 0 90200 -327.3097 -327.3097 -2.5347714 -2.5483947 -1.9209277 -3.1349918 -327.3097 0 90300 -327.3097 -327.3097 -0.75369774 -0.60861701 -0.67130899 -0.98116723 -327.3097 0 90400 -327.3097 -327.3097 -0.37152229 -0.64313382 -0.58869156 0.11725851 -327.3097 0 90500 -327.3097 -327.3097 -0.039489191 -0.030881678 -0.011397241 -0.076188655 -327.3097 0 90600 -327.3097 -327.3097 0.00040961455 0.00054987644 0.00025798045 0.00042098676 -327.3097 0 90700 -327.3097 -327.3097 -2.078849e-05 2.2687815e-05 -5.557337e-05 -2.9479916e-05 -327.3097 0 90787 -327.3097 -327.3097 -1.7187569e-08 -1.0313581e-07 2.2097646e-08 2.9475461e-08 -327.3097 0 Loop time of 5.24442 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 = -327.309678846 -327.30970152 -327.30970152 Force two-norm initial, final = 0.146087 1.36935e-10 Force max component initial, final = 0.0994073 1.28471e-10 Final line search alpha, max atom move = 1 1.28471e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5071 | 4.5071 | 4.5071 | 0.0 | 85.94 Neigh | 0.074255 | 0.074255 | 0.074255 | 0.0 | 1.42 Comm | 0.24588 | 0.24588 | 0.24588 | 0.0 | 4.69 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.02 Other | | 0.4157 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 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 : 90787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90787 -327.31705 -327.31705 -12.07602 80.345877 -69.643933 -46.930004 -327.31705 0 90800 -327.31706 -327.31706 -6.5638235 -2.1345107 -11.252589 -6.3043704 -327.31706 0 90900 -327.31707 -327.31707 -0.17511316 0.14418463 -1.0533862 0.38386211 -327.31707 0 91000 -327.31707 -327.31707 -0.18703496 -0.071099693 -0.47032594 -0.019679237 -327.31707 0 91100 -327.31707 -327.31707 0.14576564 0.078408251 0.16596078 0.19292789 -327.31707 0 91200 -327.31707 -327.31707 0.022355098 0.021484841 0.023222811 0.022357641 -327.31707 0 91300 -327.31707 -327.31707 0.00099384405 0.0018680791 0.00074316313 0.00037028996 -327.31707 0 91371 -327.31707 -327.31707 3.8266631e-05 8.1962976e-05 4.7032507e-06 2.8133666e-05 -327.31707 0 Loop time of 4.85188 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.317046953 -327.317068087 -327.317068087 Force two-norm initial, final = 0.145857 1.21013e-07 Force max component initial, final = 0.100089 1.02096e-07 Final line search alpha, max atom move = 1 1.02096e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1244 | 4.1244 | 4.1244 | 0.0 | 85.01 Neigh | 0.064384 | 0.064384 | 0.064384 | 0.0 | 1.33 Comm | 0.22787 | 0.22787 | 0.22787 | 0.0 | 4.70 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.021543 | 0.021543 | 0.021543 | 0.0 | 0.44 Other | | 0.4135 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 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 : 91371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91371 -327.324 -327.324 -28.348582 53.196336 -70.552311 -67.689771 -327.324 0 91400 -327.32402 -327.32402 -3.1654346 -0.014736027 -6.8464075 -2.6351603 -327.32402 0 91500 -327.32403 -327.32403 0.50686766 -1.0977594 -0.42443327 3.0427957 -327.32403 0 91600 -327.32403 -327.32403 0.037190852 -1.0874876 0.27004483 0.92901532 -327.32403 0 91700 -327.32403 -327.32403 0.085091846 -0.15664513 0.20823501 0.20368566 -327.32403 0 91800 -327.32403 -327.32403 -0.014523181 -0.02100229 -0.021903021 -0.00066423237 -327.32403 0 91900 -327.32403 -327.32403 0.00013633186 -0.00017715484 -0.00050075138 0.0010869018 -327.32403 0 92000 -327.32403 -327.32403 -1.7269007e-05 9.534317e-05 -8.8616827e-05 -5.8533364e-05 -327.32403 0 92100 -327.32403 -327.32403 3.2957202e-06 4.2845756e-06 4.5477544e-06 1.0548304e-06 -327.32403 0 92115 -327.32403 -327.32403 -1.2460369e-06 -1.3293957e-06 -1.3414823e-06 -1.0672327e-06 -327.32403 0 Loop time of 6.16712 on 1 procs for 744 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.323998958 -327.324027912 -327.324027912 Force two-norm initial, final = 0.14002 3.62889e-09 Force max component initial, final = 0.0878878 1.67112e-09 Final line search alpha, max atom move = 1 1.67112e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2713 | 5.2713 | 5.2713 | 0.0 | 85.47 Neigh | 0.06445 | 0.06445 | 0.06445 | 0.0 | 1.05 Comm | 0.25141 | 0.25141 | 0.25141 | 0.0 | 4.08 Output | 0.020692 | 0.020692 | 0.020692 | 0.0 | 0.34 Modify | 0.0015166 | 0.0015166 | 0.0015166 | 0.0 | 0.02 Other | | 0.5578 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 92115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92115 -327.33054 -327.33054 -10.712717 80.773185 -71.465176 -41.446161 -327.33054 0 92200 -327.33056 -327.33056 0.04814901 0.054931807 0.03005012 0.059465102 -327.33056 0 92300 -327.33056 -327.33056 -0.11349645 -0.11027236 -0.083191885 -0.1470251 -327.33056 0 92400 -327.33056 -327.33056 -0.00083378528 -0.0032499064 -0.0035212827 0.0042698333 -327.33056 0 92459 -327.33056 -327.33056 -6.0771416e-05 -5.0083055e-05 -0.00026452919 0.000132298 -327.33056 0 Loop time of 2.89544 on 1 procs for 344 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 = -327.330537317 -327.33055519 -327.33055519 Force two-norm initial, final = 0.144768 8.64057e-07 Force max component initial, final = 0.100617 3.29531e-07 Final line search alpha, max atom move = 1 3.29531e-07 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4009 | 2.4009 | 2.4009 | 0.0 | 82.92 Neigh | 0.067136 | 0.067136 | 0.067136 | 0.0 | 2.32 Comm | 0.094144 | 0.094144 | 0.094144 | 0.0 | 3.25 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.02 Other | | 0.3325 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 92459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92459 -327.33663 -327.33663 -43.959503 65.573594 -112.01721 -85.434897 -327.33663 0 92500 -327.33667 -327.33667 2.4155778 1.2599903 4.5172892 1.4694538 -327.33667 0 92600 -327.33668 -327.33668 -0.41043891 0.34926669 -0.6406884 -0.93989501 -327.33668 0 92700 -327.33668 -327.33668 0.13379423 0.025432607 0.089238141 0.28671195 -327.33668 0 92800 -327.33668 -327.33668 -0.036983714 -0.011664221 -0.039569706 -0.059717214 -327.33668 0 92900 -327.33668 -327.33668 -0.0023726928 0.0013504378 -0.003471543 -0.0049969733 -327.33668 0 93000 -327.33668 -327.33668 -8.4212154e-06 4.4758237e-06 -1.5693205e-05 -1.4046265e-05 -327.33668 0 93100 -327.33668 -327.33668 -4.3760588e-07 -5.8984426e-07 -2.0419672e-06 1.3189938e-06 -327.33668 0 93121 -327.33668 -327.33668 -3.2904032e-09 -7.6324591e-08 1.3099858e-07 -6.4545201e-08 -327.33668 0 Loop time of 5.54161 on 1 procs for 662 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.336629517 -327.336680134 -327.336680134 Force two-norm initial, final = 0.194862 2.15689e-10 Force max component initial, final = 0.139536 1.63184e-10 Final line search alpha, max atom move = 1 1.63184e-10 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8761 | 4.8761 | 4.8761 | 0.0 | 87.99 Neigh | 0.097672 | 0.097672 | 0.097672 | 0.0 | 1.76 Comm | 0.15044 | 0.15044 | 0.15044 | 0.0 | 2.71 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0013154 | 0.0013154 | 0.0013154 | 0.0 | 0.02 Other | | 0.4158 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 93121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93121 -327.34219 -327.34219 -9.0965218 81.068848 -73.442721 -34.915692 -327.34219 0 93200 -327.34221 -327.34221 0.21226422 1.0164298 -0.16094901 -0.21868812 -327.34221 0 93300 -327.34221 -327.34221 0.50546446 0.48275395 -0.16298284 1.1966223 -327.34221 0 93400 -327.34221 -327.34221 0.10905426 0.13056354 0.21946965 -0.022870422 -327.34221 0 93500 -327.34221 -327.34221 0.023864368 -0.010260167 -0.069109653 0.15096292 -327.34221 0 93600 -327.34221 -327.34221 0.046392876 0.087630852 0.014371055 0.037176722 -327.34221 0 93700 -327.34221 -327.34221 0.0301226 0.043876587 0.032769847 0.013721365 -327.34221 0 93786 -327.34221 -327.34221 0.0041902809 0.010956836 0.00048876414 0.001125243 -327.34221 0 Loop time of 5.48965 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.342192554 -327.342207108 -327.342207108 Force two-norm initial, final = 0.143637 1.45228e-05 Force max component initial, final = 0.10098 1.3647e-05 Final line search alpha, max atom move = 1 1.3647e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6952 | 4.6952 | 4.6952 | 0.0 | 85.53 Neigh | 0.027566 | 0.027566 | 0.027566 | 0.0 | 0.50 Comm | 0.17773 | 0.17773 | 0.17773 | 0.0 | 3.24 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.00 Modify | 0.0013418 | 0.0013418 | 0.0013418 | 0.0 | 0.02 Other | | 0.5876 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 93786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93786 -327.34709 -327.34709 -8.0291982 80.891593 -74.036633 -30.942555 -327.34709 0 93800 -327.3471 -327.3471 -0.19040621 3.3946489 4.9229228 -8.8887904 -327.3471 0 93900 -327.3471 -327.3471 -0.08108601 -0.035255805 0.01044673 -0.21844895 -327.3471 0 94000 -327.3471 -327.3471 -0.030297012 -0.24228234 -0.011715907 0.16310721 -327.3471 0 94100 -327.3471 -327.3471 -0.0035845804 0.0035691141 -0.0068490905 -0.0074737648 -327.3471 0 94200 -327.3471 -327.3471 0.00074927954 0.00097708744 0.00057133398 0.0006994172 -327.3471 0 94266 -327.3471 -327.3471 6.7094553e-08 -1.8456226e-06 1.8009213e-06 2.4598499e-07 -327.3471 0 Loop time of 3.96035 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 = -327.347085591 -327.347098398 -327.347098398 Force two-norm initial, final = 0.142414 3.45908e-09 Force max component initial, final = 0.100758 2.29875e-09 Final line search alpha, max atom move = 1 2.29875e-09 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5687 | 3.5687 | 3.5687 | 0.0 | 90.11 Neigh | 0.026173 | 0.026173 | 0.026173 | 0.0 | 0.66 Comm | 0.059079 | 0.059079 | 0.059079 | 0.0 | 1.49 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.02 Other | | 0.3053 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94266 -327.3513 -327.3513 -6.8993223 80.53534 -74.544487 -26.68882 -327.3513 0 94300 -327.35131 -327.35131 -5.1368795 -6.0410638 -4.990005 -4.3795697 -327.35131 0 94400 -327.35131 -327.35131 -0.44444345 -0.11843567 -0.69798795 -0.51690673 -327.35131 0 94500 -327.35131 -327.35131 0.0042255786 -0.0014480988 0.0056765114 0.0084483233 -327.35131 0 94570 -327.35131 -327.35131 0.01580448 0.022174632 0.0081028164 0.01713599 -327.35131 0 Loop time of 2.50107 on 1 procs for 304 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.351298361 -327.351309504 -327.351309504 Force two-norm initial, final = 0.141055 3.66891e-05 Force max component initial, final = 0.100314 2.76186e-05 Final line search alpha, max atom move = 1 2.76186e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2403 | 2.2403 | 2.2403 | 0.0 | 89.57 Neigh | 0.0042908 | 0.0042908 | 0.0042908 | 0.0 | 0.17 Comm | 0.09601 | 0.09601 | 0.09601 | 0.0 | 3.84 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.02 Other | | 0.1598 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 94570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94570 -327.35479 -327.35479 -5.6797673 80.053034 -74.954462 -22.137873 -327.35479 0 94600 -327.3548 -327.3548 -0.13273353 -0.25769897 -0.1129918 -0.027509822 -327.3548 0 94700 -327.3548 -327.3548 0.15697311 0.12626035 0.24821896 0.096440027 -327.3548 0 94800 -327.3548 -327.3548 0.067594437 -0.0039978871 0.095788819 0.11099238 -327.3548 0 94900 -327.3548 -327.3548 0.1309948 0.25593222 0.051564921 0.085487256 -327.3548 0 95000 -327.3548 -327.3548 0.0019689361 0.0026519666 0.0019904052 0.0012644364 -327.3548 0 95100 -327.3548 -327.3548 4.1972683e-05 7.3381212e-05 5.1374378e-05 1.1624597e-06 -327.3548 0 95200 -327.3548 -327.3548 -8.4197226e-08 -6.0394405e-08 -9.1307713e-08 -1.0088956e-07 -327.3548 0 95300 -327.3548 -327.3548 4.4837611e-09 8.5725078e-09 1.336915e-08 -8.4903741e-09 -327.3548 0 95400 -327.3548 -327.3548 1.5219677e-09 -4.229987e-09 2.816517e-09 5.9793732e-09 -327.3548 0 95500 -327.3548 -327.3548 -2.5560412e-09 -3.843106e-09 -2.1420775e-09 -1.68294e-09 -327.3548 0 95594 -327.3548 -327.3548 5.8098952e-10 3.5607424e-10 4.2586852e-10 9.610258e-10 -327.3548 0 Loop time of 8.39214 on 1 procs for 1024 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.354787078 -327.354796706 -327.354796706 Force two-norm initial, final = 0.139632 2.56874e-12 Force max component initial, final = 0.0997125 1.19704e-12 Final line search alpha, max atom move = 1 1.19704e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2619 | 7.2619 | 7.2619 | 0.0 | 86.53 Neigh | 0.024693 | 0.024693 | 0.024693 | 0.0 | 0.29 Comm | 0.16533 | 0.16533 | 0.16533 | 0.0 | 1.97 Output | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.00 Modify | 0.0020151 | 0.0020151 | 0.0020151 | 0.0 | 0.02 Other | | 0.9378 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 95594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95594 -327.35757 -327.35757 -21.517556 51.71499 -75.289435 -40.978222 -327.35757 0 95600 -327.35758 -327.35758 -2.1629231 -0.53056219 -1.1201077 -4.8380993 -327.35758 0 95700 -327.35758 -327.35758 0.54511987 1.5211004 -0.03919281 0.153452 -327.35758 0 95800 -327.35758 -327.35758 0.39849781 -0.037931563 0.34283677 0.89058823 -327.35758 0 95900 -327.35758 -327.35758 0.18699104 -0.05344745 0.058330899 0.55608967 -327.35758 0 96000 -327.35758 -327.35758 -0.12858972 -0.18799844 -0.069905821 -0.1278649 -327.35758 0 96100 -327.35758 -327.35758 -2.0108177e-05 -0.00037394385 -0.00016404412 0.00047766344 -327.35758 0 96200 -327.35758 -327.35758 -1.7552643e-06 -1.0736492e-06 2.8369038e-07 -4.4758341e-06 -327.35758 0 96300 -327.35758 -327.35758 4.4017572e-07 4.3978037e-07 4.4215674e-07 4.3859006e-07 -327.35758 0 96382 -327.35758 -327.35758 6.7204676e-09 5.2354804e-09 5.646567e-09 9.2793553e-09 -327.35758 0 Loop time of 6.46299 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.357567442 -327.357582817 -327.357582817 Force two-norm initial, final = 0.125226 1.98175e-11 Force max component initial, final = 0.0937785 1.15581e-11 Final line search alpha, max atom move = 1 1.15581e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4903 | 5.4903 | 5.4903 | 0.0 | 84.95 Neigh | 0.024684 | 0.024684 | 0.024684 | 0.0 | 0.38 Comm | 0.28914 | 0.28914 | 0.28914 | 0.0 | 4.47 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.00 Modify | 0.021924 | 0.021924 | 0.021924 | 0.0 | 0.34 Other | | 0.6366 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 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 : 96382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96382 -327.3596 -327.3596 -3.3453432 78.293111 -75.606088 -12.723053 -327.3596 0 96400 -327.35961 -327.35961 0.097983709 0.20736377 0.32838319 -0.24179583 -327.35961 0 96500 -327.35961 -327.35961 0.072518962 0.66970375 -0.028407701 -0.42373916 -327.35961 0 96600 -327.35961 -327.35961 0.013646508 0.090871081 0.14669701 -0.19662857 -327.35961 0 96700 -327.35961 -327.35961 -0.10906652 -0.11211174 -0.063940281 -0.15114753 -327.35961 0 96800 -327.35961 -327.35961 0.00016387832 0.00042619572 0.00022723361 -0.00016179436 -327.35961 0 96900 -327.35961 -327.35961 1.8814346e-07 -3.3064386e-07 7.5117309e-07 1.4390114e-07 -327.35961 0 97000 -327.35961 -327.35961 2.663622e-08 1.35014e-07 1.1994391e-07 -1.7504925e-07 -327.35961 0 97088 -327.35961 -327.35961 1.9544711e-09 3.6177808e-09 -2.7575775e-09 5.0032101e-09 -327.35961 0 Loop time of 5.79472 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.359603463 -327.359610775 -327.359610775 Force two-norm initial, final = 0.136611 1.24055e-11 Force max component initial, final = 0.0975178 6.23176e-12 Final line search alpha, max atom move = 1 6.23176e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9877 | 4.9877 | 4.9877 | 0.0 | 86.07 Neigh | 0.0042651 | 0.0042651 | 0.0042651 | 0.0 | 0.07 Comm | 0.24447 | 0.24447 | 0.24447 | 0.0 | 4.22 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0013986 | 0.0013986 | 0.0013986 | 0.0 | 0.02 Other | | 0.5566 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 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 : 97088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97088 -327.36079 -327.36079 -1.9461754 77.302582 -75.747828 -7.3932802 -327.36079 0 97100 -327.36079 -327.36079 -0.75755539 -0.66419551 -0.69697113 -0.91149952 -327.36079 0 97200 -327.36079 -327.36079 -0.37791394 -0.66657643 -0.75729663 0.29013126 -327.36079 0 97300 -327.36079 -327.36079 -0.2807805 -0.62127069 -0.21109469 -0.0099761244 -327.36079 0 97400 -327.36079 -327.36079 -0.017208059 -0.07526722 0.10102637 -0.07738333 -327.36079 0 97500 -327.36079 -327.36079 -9.578659e-05 9.3680195e-06 -0.00055058724 0.00025385945 -327.36079 0 97600 -327.36079 -327.36079 -3.0035125e-07 -1.2052376e-07 4.1321859e-08 -8.2185187e-07 -327.36079 0 97700 -327.36079 -327.36079 2.515879e-09 3.1070535e-09 -1.3065301e-09 5.7471135e-09 -327.36079 0 97793 -327.36079 -327.36079 -2.9649442e-10 -4.5529725e-10 -8.8257801e-10 4.4839201e-10 -327.36079 0 Loop time of 5.77047 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 = -327.360785245 -327.360791795 -327.360791795 Force two-norm initial, final = 0.135191 2.19348e-12 Force max component initial, final = 0.0962837 1.09935e-12 Final line search alpha, max atom move = 1 1.09935e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0162 | 5.0162 | 5.0162 | 0.0 | 86.93 Neigh | 0.021837 | 0.021837 | 0.021837 | 0.0 | 0.38 Comm | 0.17496 | 0.17496 | 0.17496 | 0.0 | 3.03 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.01 Modify | 0.0013983 | 0.0013983 | 0.0013983 | 0.0 | 0.02 Other | | 0.5557 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 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 : 97793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97793 -327.36108 -327.36108 -0.48605225 76.150436 -75.794359 -1.8142332 -327.36108 0 97800 -327.36109 -327.36109 0.027142062 -2.4385628 6.3146343 -3.7946454 -327.36109 0 97900 -327.36109 -327.36109 0.014121975 0.011543664 0.033140315 -0.0023180548 -327.36109 0 98000 -327.36109 -327.36109 0.0053997504 -0.0044007198 0.010744608 0.0098553631 -327.36109 0 98100 -327.36109 -327.36109 0.0012142588 -0.0016400462 0.0042933633 0.00098945923 -327.36109 0 98195 -327.36109 -327.36109 -1.825383e-05 0.00010831746 -0.00015236421 -1.0714746e-05 -327.36109 0 Loop time of 3.2994 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 = -327.361081601 -327.361087765 -327.361087765 Force two-norm initial, final = 0.133895 2.34592e-07 Force max component initial, final = 0.0948485 1.89787e-07 Final line search alpha, max atom move = 1 1.89787e-07 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8302 | 2.8302 | 2.8302 | 0.0 | 85.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15708 | 0.15708 | 0.15708 | 0.0 | 4.76 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.00 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.02 Other | | 0.3112 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:14:03 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.09774 4.09774 4.09774 Created orthogonal box = (0 0 0) to (5.01869 2.89754 137.218) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.69159 5.79508 7.0975 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 2 1 31 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -325.72964 -325.72964 2640.9944 -1824.6627 -1824.6627 11572.309 -325.72964 0 100 -326.53285 -326.53285 -5.0847738 6.6520571 -39.46619 17.559811 -326.53285 0 200 -326.54239 -326.54239 15.02703 -34.891742 42.329971 37.642862 -326.54239 0 300 -326.54461 -326.54461 12.521207 20.012335 16.910307 0.64097969 -326.54461 0 400 -326.60054 -326.60054 789.61336 5367.6133 -805.29591 -2193.4773 -326.60054 0 500 -327.23109 -327.23109 -591.01428 -362.07986 -856.38739 -554.57559 -327.23109 0 600 -327.3226 -327.3226 253.8961 218.41563 906.17007 -362.89741 -327.3226 0 700 -327.35601 -327.35601 29.058645 73.590008 48.561953 -34.976025 -327.35601 0 800 -327.38226 -327.38226 23.968777 59.568753 -179.33172 191.66929 -327.38226 0 900 -327.38845 -327.38845 2.4252007 5.2751914 14.186714 -12.186303 -327.38845 0 1000 -327.39348 -327.39348 -92.119914 -114.66497 -62.19873 -99.496042 -327.39348 0 1100 -327.39799 -327.39799 -121.08792 -129.73364 -83.95045 -149.57968 -327.39799 0 1200 -327.40194 -327.40194 -12.739497 2.487833 -60.629081 19.922757 -327.40194 0 1300 -327.40303 -327.40303 -6.0241023 -6.9537394 -46.918872 35.800304 -327.40303 0 1400 -327.40556 -327.40556 -10.972157 -10.774451 21.009891 -43.15191 -327.40556 0 1500 -327.40574 -327.40574 7.9811879 14.054668 0.1231144 9.7657812 -327.40574 0 1600 -327.40581 -327.40581 3.0672765 10.649136 -6.4278091 4.9805029 -327.40581 0 1700 -327.40583 -327.40583 1.5374648 -1.5062174 0.3607828 5.7578288 -327.40583 0 1800 -327.40583 -327.40583 5.2045981 0.29135097 7.6905576 7.6318857 -327.40583 0 1900 -327.40584 -327.40584 -0.22268434 0.4795582 -0.81384191 -0.33376931 -327.40584 0 2000 -327.40584 -327.40584 1.0622794 0.019839823 1.5069859 1.6600126 -327.40584 0 2100 -327.40584 -327.40584 -0.059061604 0.011967697 0.79673856 -0.98589107 -327.40584 0 2200 -327.40584 -327.40584 0.057691259 0.066545854 0.054392861 0.052135061 -327.40584 0 2300 -327.40584 -327.40584 0.1178425 0.36029672 -0.25696142 0.25019219 -327.40584 0 2332 -327.40584 -327.40584 0.023378724 0.046741003 0.027646386 -0.004251216 -327.40584 0 Loop time of 24.66 on 1 procs for 2332 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.729642399 -327.405840583 -327.405840583 Force two-norm initial, final = 15.9738 0.000112012 Force max component initial, final = 14.4126 5.83843e-05 Final line search alpha, max atom move = 1 5.83843e-05 Iterations, force evaluations = 2332 4663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.001 | 17.001 | 17.001 | 0.0 | 68.94 Neigh | 4.6635 | 4.6635 | 4.6635 | 0.0 | 18.91 Comm | 1.1474 | 1.1474 | 1.1474 | 0.0 | 4.65 Output | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.847 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19627 ave 19627 max 19627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19627 Ave neighs/atom = 169.198 Neighbor list builds = 1172 Dangerous builds = 709 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2332 -325.69249 -325.69249 2656.7684 2373.1744 -5961.0132 11558.144 -325.69249 0 2400 -326.99106 -326.99106 -1791.1155 -1337.701 -1748.4159 -2287.2296 -326.99106 0 2500 -327.26305 -327.26305 192.93564 411.33862 37.447324 130.02097 -327.26305 0 2600 -327.37512 -327.37512 128.1945 194.4161 102.96701 87.2004 -327.37512 0 2700 -327.38752 -327.38752 -9.893682 -28.763193 -42.799711 41.881857 -327.38752 0 2800 -327.38922 -327.38922 14.667834 8.1727404 30.030005 5.8007579 -327.38922 0 2900 -327.38983 -327.38983 -0.41033349 -8.1111523 11.598366 -4.7182136 -327.38983 0 3000 -327.39139 -327.39139 -0.50434051 -19.431218 -30.531014 48.44921 -327.39139 0 3100 -327.39146 -327.39146 -2.3299547 4.215838 -1.9889822 -9.2167199 -327.39146 0 3200 -327.39156 -327.39156 6.7681658 6.476269 8.3610014 5.4672271 -327.39156 0 3300 -327.39161 -327.39161 5.3796795 3.544191 13.535695 -0.94084758 -327.39161 0 3400 -327.39163 -327.39163 1.9436539 3.0482652 -0.34369311 3.1263895 -327.39163 0 3500 -327.39163 -327.39163 0.94111823 -2.7648815 -0.57188333 6.1601195 -327.39163 0 3600 -327.39164 -327.39164 -0.55237935 -1.4875599 -2.7931674 2.6235892 -327.39164 0 3700 -327.39164 -327.39164 1.5095799 1.2490967 1.1779235 2.1017197 -327.39164 0 3800 -327.39164 -327.39164 -0.12616897 0.14328497 0.59401917 -1.1158111 -327.39164 0 3900 -327.39164 -327.39164 0.49122872 0.50141016 0.33906004 0.63321598 -327.39164 0 4000 -327.39164 -327.39164 -0.54859125 -0.5524805 -0.11159977 -0.9816935 -327.39164 0 4100 -327.39164 -327.39164 0.213612 0.66955204 -0.18796501 0.15924896 -327.39164 0 4200 -327.39164 -327.39164 -0.030845614 -0.28774819 -0.1623799 0.35759125 -327.39164 0 4300 -327.39164 -327.39164 -0.0044407448 -0.024059394 0.022964472 -0.012227312 -327.39164 0 4377 -327.39164 -327.39164 0.0025749883 -0.00057059281 -0.00066705403 0.0089626119 -327.39164 0 Loop time of 19.7971 on 1 procs for 2045 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.692494169 -327.391642675 -327.391642675 Force two-norm initial, final = 17.5156 1.60775e-05 Force max component initial, final = 14.3956 1.11622e-05 Final line search alpha, max atom move = 1 1.11622e-05 Iterations, force evaluations = 2045 4089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.041 | 15.041 | 15.041 | 0.0 | 75.97 Neigh | 2.2904 | 2.2904 | 2.2904 | 0.0 | 11.57 Comm | 0.75124 | 0.75124 | 0.75124 | 0.0 | 3.79 Output | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.714 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 610 Dangerous builds = 371 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4377 -327.03684 -327.03684 670.38402 -2763.3448 2483.4007 2291.0961 -327.03684 0 4400 -327.06888 -327.06888 -316.30356 -442.71487 -285.31383 -220.88198 -327.06888 0 4500 -327.07291 -327.07291 67.421619 84.281293 68.736589 49.246974 -327.07291 0 4600 -327.07304 -327.07304 0.97359842 2.5138912 5.0716951 -4.6647909 -327.07304 0 4700 -327.07304 -327.07304 2.0678008 2.1564682 2.9892969 1.0576373 -327.07304 0 4800 -327.07304 -327.07304 0.42456197 -0.26493693 0.72766492 0.81095793 -327.07304 0 4900 -327.07304 -327.07304 0.63451765 0.21352719 0.35299268 1.3370331 -327.07304 0 5000 -327.07304 -327.07304 0.38206398 0.58238315 -0.1243766 0.6881854 -327.07304 0 5100 -327.07304 -327.07304 -0.17539296 -0.20281036 -0.13507187 -0.18829665 -327.07304 0 5200 -327.07304 -327.07304 -4.1531983e-06 0.00078118402 -0.00036714491 -0.0004264987 -327.07304 0 5290 -327.07304 -327.07304 9.1103767e-05 6.6774286e-05 0.00013794861 6.8588403e-05 -327.07304 0 Loop time of 8.3015 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 = -327.036842096 -327.073042691 -327.073042691 Force two-norm initial, final = 5.49662 2.09868e-07 Force max component initial, final = 3.44182 1.71672e-07 Final line search alpha, max atom move = 1 1.71672e-07 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4824 | 6.4824 | 6.4824 | 0.0 | 78.09 Neigh | 0.6326 | 0.6326 | 0.6326 | 0.0 | 7.62 Comm | 0.36522 | 0.36522 | 0.36522 | 0.0 | 4.40 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.018202 | 0.018202 | 0.018202 | 0.0 | 0.22 Other | | 0.8028 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 134 Dangerous builds = 81 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5290 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5290 -327.07297 -327.07297 0.28164511 0.56915541 0.20963587 0.066144049 -327.07297 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5290 -327.07297 -327.07297 0.28164511 0.56915541 0.20963587 0.066144049 -327.07297 0 5300 -327.07297 -327.07297 -0.76656958 -0.275575 -1.3987048 -0.62542889 -327.07297 0 5400 -327.07297 -327.07297 -0.019479142 -0.075469504 0.054004431 -0.036972351 -327.07297 0 5488 -327.07297 -327.07297 -0.0033969753 -0.0029691867 0.0020600695 -0.0092818088 -327.07297 0 Loop time of 1.65176 on 1 procs for 198 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.072969235 -327.072969298 -327.072969298 Force two-norm initial, final = 0.00128847 1.96221e-05 Force max component initial, final = 0.000709339 1.15679e-05 Final line search alpha, max atom move = 1 1.15679e-05 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3381 | 1.3381 | 1.3381 | 0.0 | 81.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11096 | 0.11096 | 0.11096 | 0.0 | 6.72 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.00 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.02 Other | | 0.2023 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5488 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5488 -327.07301 -327.07301 0.097447315 1.2784339 -0.28253579 -0.70355621 -327.07301 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5488 -327.07301 -327.07301 0.097447315 1.2784339 -0.28253579 -0.70355621 -327.07301 0 5500 -327.07301 -327.07301 -0.17861699 -0.29681583 -0.0045709124 -0.23446422 -327.07301 0 5600 -327.07301 -327.07301 0.025626364 0.044163293 -0.025521897 0.058237695 -327.07301 0 5700 -327.07301 -327.07301 -0.0041745754 -0.0023849804 -0.0056520087 -0.0044867371 -327.07301 0 5800 -327.07301 -327.07301 0.00023801214 0.00025793333 0.00022208958 0.00023401352 -327.07301 0 5900 -327.07301 -327.07301 -3.7604044e-08 -4.3489339e-07 4.2081802e-07 -9.8736765e-08 -327.07301 0 5908 -327.07301 -327.07301 1.2318946e-08 -1.7732229e-07 -1.6574624e-07 3.8002536e-07 -327.07301 0 Loop time of 3.51056 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 = -327.073005711 -327.07300578 -327.07300578 Force two-norm initial, final = 0.00215746 1.54646e-09 Force max component initial, final = 0.00159331 4.73626e-10 Final line search alpha, max atom move = 1 4.73626e-10 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0211 | 3.0211 | 3.0211 | 0.0 | 86.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076634 | 0.076634 | 0.076634 | 0.0 | 2.18 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.02 Other | | 0.4118 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5908 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5908 -327.07297 -327.07297 -0.027765944 -0.72998628 0.20426446 0.44242399 -327.07297 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5908 -327.07297 -327.07297 -0.027765944 -0.72998628 0.20426446 0.44242399 -327.07297 0 6000 -327.07297 -327.07297 -0.079039355 -0.14842586 -0.094428203 0.0057360027 -327.07297 0 6100 -327.07297 -327.07297 -0.041042119 -0.053711816 -0.051682494 -0.017732046 -327.07297 0 6180 -327.07297 -327.07297 -0.029811694 -0.025331769 -0.026322195 -0.037781119 -327.07297 0 Loop time of 2.28416 on 1 procs for 272 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.072973792 -327.07297381 -327.07297381 Force two-norm initial, final = 0.00123105 7.91825e-05 Force max component initial, final = 0.000909783 4.70866e-05 Final line search alpha, max atom move = 1 4.70866e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0343 | 2.0343 | 2.0343 | 0.0 | 89.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053282 | 0.053282 | 0.053282 | 0.0 | 2.33 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.02 Other | | 0.196 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6180 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6180 -327.07297 -327.07297 -0.10273831 -0.57725176 0.054421336 0.21461549 -327.07297 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6180 -327.07297 -327.07297 -0.10273831 -0.57725176 0.054421336 0.21461549 -327.07297 0 6200 -327.07297 -327.07297 0.013727527 -0.03175819 0.05323443 0.01970634 -327.07297 0 6300 -327.07297 -327.07297 -0.0008777379 0.012489351 -0.021146821 0.0060242561 -327.07297 0 6399 -327.07297 -327.07297 0.00025102223 0.00011897721 0.00037364108 0.00026044839 -327.07297 0 Loop time of 1.83939 on 1 procs for 219 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 = -327.07296928 -327.072969298 -327.072969298 Force two-norm initial, final = 0.000938949 6.3385e-07 Force max component initial, final = 0.00071943 4.65669e-07 Final line search alpha, max atom move = 1 4.65669e-07 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5745 | 1.5745 | 1.5745 | 0.0 | 85.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10409 | 0.10409 | 0.10409 | 0.0 | 5.66 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.02 Other | | 0.1603 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6399 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6399 -327.07299 -327.07299 -0.11785835 -0.37370221 -0.042418563 0.062545724 -327.07299 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6399 -327.07299 -327.07299 -0.11785835 -0.37370221 -0.042418563 0.062545724 -327.07299 0 6400 -327.07299 -327.07299 0.28198755 0.44985392 0.29307775 0.10303098 -327.07299 0 6500 -327.07299 -327.07299 -0.00021513424 -0.00370537 0.0026039238 0.00045604347 -327.07299 0 6596 -327.07299 -327.07299 -3.4311954e-05 -3.3414825e-05 1.0760013e-05 -8.0281051e-05 -327.07299 0 Loop time of 1.66804 on 1 procs for 197 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 = -327.07299224 -327.072992255 -327.072992255 Force two-norm initial, final = 0.000707866 1.20633e-07 Force max component initial, final = 0.000465745 1.00054e-07 Final line search alpha, max atom move = 1 1.00054e-07 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4195 | 1.4195 | 1.4195 | 0.0 | 85.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02947 | 0.02947 | 0.02947 | 0.0 | 1.77 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.00 Modify | 0.020796 | 0.020796 | 0.020796 | 0.0 | 1.25 Other | | 0.1983 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6596 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6596 -327.07298 -327.07298 0.064686614 0.16455827 0.036895845 -0.0073942726 -327.07298 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6596 -327.07298 -327.07298 0.064686614 0.16455827 0.036895845 -0.0073942726 -327.07298 0 6600 -327.07298 -327.07298 -0.0018043792 0.0013566356 -0.0077530955 0.00098332211 -327.07298 0 6700 -327.07298 -327.07298 0.00016586635 0.00021844586 0.00018242876 9.672444e-05 -327.07298 0 6710 -327.07298 -327.07298 -0.0003834722 -0.00035026596 -0.00042368585 -0.00037646478 -327.07298 0 Loop time of 0.967571 on 1 procs for 114 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.072977338 -327.072977342 -327.072977342 Force two-norm initial, final = 0.000335281 8.36302e-07 Force max component initial, final = 0.000205089 5.2804e-07 Final line search alpha, max atom move = 1 5.2804e-07 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90957 | 0.90957 | 0.90957 | 0.0 | 94.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053902 | 0.0053902 | 0.0053902 | 0.0 | 0.56 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Other | | 0.05231 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6710 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6710 -327.07297 -327.07297 0.053040373 0.20876663 0.0055780582 -0.055223571 -327.07297 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6710 -327.07297 -327.07297 0.053040373 0.20876663 0.0055780582 -0.055223571 -327.07297 0 6800 -327.07297 -327.07297 0.0023038469 0.0023856831 0.00094939545 0.0035764623 -327.07297 0 6897 -327.07297 -327.07297 -5.8714846e-06 -4.5952427e-06 -7.1019967e-06 -5.9172144e-06 -327.07297 0 Loop time of 1.55614 on 1 procs for 187 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.072969294 -327.072969298 -327.072969298 Force two-norm initial, final = 0.000376986 1.98211e-08 Force max component initial, final = 0.000260186 8.85123e-09 Final line search alpha, max atom move = 1 8.85123e-09 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3258 | 1.3258 | 1.3258 | 0.0 | 85.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04955 | 0.04955 | 0.04955 | 0.0 | 3.18 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.020763 | 0.020763 | 0.020763 | 0.0 | 1.33 Other | | 0.16 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6897 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6897 -327.07297 -327.07297 0.042122782 0.25363453 -0.024887507 -0.10237868 -327.07297 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6897 -327.07297 -327.07297 0.042122782 0.25363453 -0.024887507 -0.10237868 -327.07297 0 6900 -327.07297 -327.07297 -0.19079292 -0.38073554 0.69954758 -0.89119081 -327.07297 0 7000 -327.07297 -327.07297 0.00092250873 0.00074167011 0.0010634213 0.00096243474 -327.07297 0 7100 -327.07297 -327.07297 1.8905794e-05 3.3583491e-05 1.2463432e-06 2.1887549e-05 -327.07297 0 7108 -327.07297 -327.07297 9.1127021e-07 2.974063e-06 3.7266895e-06 -3.9669419e-06 -327.07297 0 Loop time of 1.76518 on 1 procs for 211 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 = -327.072968117 -327.072968121 -327.072968121 Force two-norm initial, final = 0.000434644 1.01988e-08 Force max component initial, final = 0.000316105 4.944e-09 Final line search alpha, max atom move = 1 4.944e-09 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5431 | 1.5431 | 1.5431 | 0.0 | 87.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050282 | 0.050282 | 0.050282 | 0.0 | 2.85 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.02 Other | | 0.1712 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7108 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7108 -327.07297 -327.07297 0.030836731 0.29816073 -0.055757414 -0.14989313 -327.07297 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7108 -327.07297 -327.07297 0.030836731 0.29816073 -0.055757414 -0.14989313 -327.07297 0 7200 -327.07297 -327.07297 0.0096177836 -0.0018345504 -0.003445302 0.034133203 -327.07297 0 7300 -327.07297 -327.07297 2.0018273e-06 2.7269201e-05 -1.8893478e-05 -2.3702418e-06 -327.07297 0 7400 -327.07297 -327.07297 4.1641535e-08 -2.7683956e-07 3.5409332e-07 4.767084e-08 -327.07297 0 7484 -327.07297 -327.07297 4.9259129e-08 1.0413741e-07 1.2047876e-08 3.1592099e-08 -327.07297 0 Loop time of 3.13487 on 1 procs for 376 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.072973806 -327.07297381 -327.07297381 Force two-norm initial, final = 0.000502285 1.37833e-10 Force max component initial, final = 0.000371598 1.29787e-10 Final line search alpha, max atom move = 1 1.29787e-10 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6985 | 2.6985 | 2.6985 | 0.0 | 86.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07848 | 0.07848 | 0.07848 | 0.0 | 2.50 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.02 Other | | 0.3571 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7484 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7484 -327.07297 -327.07297 -0.014001752 -0.15465885 0.031753274 0.080900318 -327.07297 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7484 -327.07297 -327.07297 -0.014001752 -0.15465885 0.031753274 0.080900318 -327.07297 0 7500 -327.07297 -327.07297 -0.0063505648 -0.0081160339 -0.006473382 -0.0044622784 -327.07297 0 7600 -327.07297 -327.07297 0.0053637604 0.0061604234 0.0091842015 0.00074665639 -327.07297 0 7700 -327.07297 -327.07297 -0.00028980783 -0.00016602016 -0.00056796269 -0.00013544065 -327.07297 0 7800 -327.07297 -327.07297 5.2208147e-06 4.4247529e-06 4.6165057e-06 6.6211855e-06 -327.07297 0 7900 -327.07297 -327.07297 1.1093625e-08 -2.9614484e-08 -1.4639004e-08 7.7534362e-08 -327.07297 0 7940 -327.07297 -327.07297 -5.3606641e-09 5.6934122e-09 2.9648148e-08 -5.1423552e-08 -327.07297 0 Loop time of 3.79357 on 1 procs for 456 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.072970106 -327.072970107 -327.072970107 Force two-norm initial, final = 0.000260193 7.56994e-11 Force max component initial, final = 0.000192751 6.40892e-11 Final line search alpha, max atom move = 1 6.40892e-11 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3427 | 3.3427 | 3.3427 | 0.0 | 88.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074021 | 0.074021 | 0.074021 | 0.0 | 1.95 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.02 Other | | 0.3757 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7940 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7940 -327.07297 -327.07297 -0.016824749 -0.14352945 0.024033084 0.069022117 -327.07297 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7940 -327.07297 -327.07297 -0.016824749 -0.14352945 0.024033084 0.069022117 -327.07297 0 7989 -327.07297 -327.07297 -0.00049555248 -4.7031624e-05 0.00052476065 -0.0019643865 -327.07297 0 Loop time of 0.425862 on 1 procs for 49 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.07296812 -327.072968121 -327.072968121 Force two-norm initial, final = 0.000242346 8.25136e-06 Force max component initial, final = 0.000178881 2.44822e-06 Final line search alpha, max atom move = 1 2.44822e-06 Iterations, force evaluations = 49 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40041 | 0.40041 | 0.40041 | 0.0 | 94.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022817 | 0.0022817 | 0.0022817 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Other | | 0.02308 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7989 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7989 -327.07297 -327.07297 -0.020143388 -0.13244701 0.016837883 0.055178961 -327.07297 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7989 -327.07297 -327.07297 -0.020143388 -0.13244701 0.016837883 0.055178961 -327.07297 0 8000 -327.07297 -327.07297 0.0013317328 -0.029293715 -0.021057853 0.054346766 -327.07297 0 8100 -327.07297 -327.07297 0.0001702755 0.0011392936 -0.0014484491 0.00081998196 -327.07297 0 Loop time of 0.921501 on 1 procs for 111 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 = -327.07296785 -327.072967851 -327.072967851 Force two-norm initial, final = 0.000225145 3.31982e-06 Force max component initial, final = 0.000165069 1.8052e-06 Final line search alpha, max atom move = 1 1.8052e-06 Iterations, force evaluations = 111 222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80724 | 0.80724 | 0.80724 | 0.0 | 87.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041851 | 0.041851 | 0.041851 | 0.0 | 4.54 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Other | | 0.07216 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8100 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8100 -327.07297 -327.07297 -0.022301308 -0.12012977 0.0071436882 0.046082152 -327.07297 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8100 -327.07297 -327.07297 -0.022301308 -0.12012977 0.0071436882 0.046082152 -327.07297 0 8200 -327.07297 -327.07297 -0.00052020912 -0.00054808105 -0.00036713992 -0.0006454064 -327.07297 0 8263 -327.07297 -327.07297 -0.00014234131 7.3682265e-05 -0.00041528954 -8.5416662e-05 -327.07297 0 Loop time of 1.36682 on 1 procs for 163 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.072969297 -327.072969298 -327.072969298 Force two-norm initial, final = 0.000208725 5.43736e-07 Force max component initial, final = 0.000149718 5.17576e-07 Final line search alpha, max atom move = 1 5.17576e-07 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2591 | 1.2591 | 1.2591 | 0.0 | 92.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075529 | 0.0075529 | 0.0075529 | 0.0 | 0.55 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.02 Other | | 0.09985 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8263 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8263 -327.07297 -327.07297 0.011447536 0.059313264 -0.003743266 -0.021227389 -327.07297 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8263 -327.07297 -327.07297 0.011447536 0.059313264 -0.003743266 -0.021227389 -327.07297 0 8300 -327.07297 -327.07297 -0.0020659795 -0.00069181546 -0.0012492918 -0.0042568313 -327.07297 0 8400 -327.07297 -327.07297 -4.0672269e-05 1.1233483e-05 -6.7950383e-06 -0.00012645525 -327.07297 0 8419 -327.07297 -327.07297 6.0429993e-07 1.3294444e-05 -8.3354464e-06 -3.1460974e-06 -327.07297 0 Loop time of 1.29933 on 1 procs for 156 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 = -327.07296836 -327.07296836 -327.07296836 Force two-norm initial, final = 0.000103014 2.01636e-08 Force max component initial, final = 7.39222e-05 1.65689e-08 Final line search alpha, max atom move = 1 1.65689e-08 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1361 | 1.1361 | 1.1361 | 0.0 | 87.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027526 | 0.027526 | 0.027526 | 0.0 | 2.12 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.020648 | 0.020648 | 0.020648 | 0.0 | 1.59 Other | | 0.115 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8419 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8419 -327.07297 -327.07297 0.01088456 0.062035495 -0.0052664426 -0.024115371 -327.07297 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8419 -327.07297 -327.07297 0.01088456 0.062035495 -0.0052664426 -0.024115371 -327.07297 0 8500 -327.07297 -327.07297 -1.816944e-05 0.00031503085 3.6352848e-05 -0.00040589202 -327.07297 0 8600 -327.07297 -327.07297 -1.7829169e-08 3.0972101e-09 -1.8155451e-08 -3.8429265e-08 -327.07297 0 8669 -327.07297 -327.07297 -1.0428253e-07 -3.7444691e-08 -8.929371e-08 -1.8610919e-07 -327.07297 0 Loop time of 2.09832 on 1 procs for 250 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.072967851 -327.072967851 -327.072967851 Force two-norm initial, final = 0.000106725 2.63809e-10 Force max component initial, final = 7.73149e-05 2.31948e-10 Final line search alpha, max atom move = 1 2.31948e-10 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8198 | 1.8198 | 1.8198 | 0.0 | 86.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089031 | 0.089031 | 0.089031 | 0.0 | 4.24 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.02 Other | | 0.189 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8669 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8669 -327.07297 -327.07297 0.010177964 0.064804731 -0.0071883095 -0.027082528 -327.07297 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8669 -327.07297 -327.07297 0.010177964 0.064804731 -0.0071883095 -0.027082528 -327.07297 0 8694 -327.07297 -327.07297 -0.00015674045 -0.00085573252 0.00044501389 -5.9502722e-05 -327.07297 0 Loop time of 0.211795 on 1 procs for 25 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.072967771 -327.072967771 -327.072967771 Force two-norm initial, final = 0.000110664 5.23943e-06 Force max component initial, final = 8.07662e-05 1.79879e-06 Final line search alpha, max atom move = 1 1.79879e-06 Iterations, force evaluations = 25 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17032 | 0.17032 | 0.17032 | 0.0 | 80.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011835 | 0.0011835 | 0.0011835 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Other | | 0.04025 | | | 19.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8694 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8694 -327.07297 -327.07297 0.0093155452 0.066731359 -0.0086731295 -0.030111594 -327.07297 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8694 -327.07297 -327.07297 0.0093155452 0.066731359 -0.0086731295 -0.030111594 -327.07297 0 8700 -327.07297 -327.07297 0.014055796 -0.0027996638 -0.010114275 0.055081327 -327.07297 0 8722 -327.07297 -327.07297 0.003583593 0.015301661 0.0094689049 -0.014019786 -327.07297 0 Loop time of 0.236526 on 1 procs for 28 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.072968121 -327.072968121 -327.072968121 Force two-norm initial, final = 0.000114422 2.92471e-05 Force max component initial, final = 8.31674e-05 1.90705e-05 Final line search alpha, max atom move = 1 1.90705e-05 Iterations, force evaluations = 28 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21077 | 0.21077 | 0.21077 | 0.0 | 89.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013461 | 0.0013461 | 0.0013461 | 0.0 | 0.57 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.02 Other | | 0.02432 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8722 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8722 -327.07297 -327.07297 -0.0010640419 -0.018840618 0.014269995 0.001378497 -327.07297 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8722 -327.07297 -327.07297 -0.0010640419 -0.018840618 0.014269995 0.001378497 -327.07297 0 8800 -327.07297 -327.07297 -1.7996667e-05 1.8367586e-05 9.7157528e-05 -0.00016951512 -327.07297 0 8900 -327.07297 -327.07297 5.7189316e-09 3.6679063e-08 -1.7821075e-08 -1.7011935e-09 -327.07297 0 8968 -327.07297 -327.07297 7.7592808e-10 -6.03898e-09 1.4361711e-09 6.9305932e-09 -327.07297 0 Loop time of 2.0704 on 1 procs for 246 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.072967892 -327.072967892 -327.072967892 Force two-norm initial, final = 4.59167e-05 1.54216e-11 Force max component initial, final = 2.34811e-05 8.63761e-12 Final line search alpha, max atom move = 1 8.63761e-12 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8333 | 1.8333 | 1.8333 | 0.0 | 88.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052157 | 0.052157 | 0.052157 | 0.0 | 2.52 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.02 Other | | 0.1844 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8968 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8968 -327.07297 -327.07297 -0.0048240527 -0.033446767 0.0043186669 0.014655942 -327.07297 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8968 -327.07297 -327.07297 -0.0048240527 -0.033446767 0.0043186669 0.014655942 -327.07297 0 8988 -327.07297 -327.07297 0.0010446911 0.000326695 0.00047488778 0.0023324905 -327.07297 0 Loop time of 0.163999 on 1 procs for 20 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.072967771 -327.072967771 -327.072967771 Force two-norm initial, final = 5.68656e-05 4.19511e-06 Force max component initial, final = 4.16847e-05 2.90699e-06 Final line search alpha, max atom move = 1 2.90699e-06 Iterations, force evaluations = 20 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1603 | 0.1603 | 0.1603 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Other | | 0.002714 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8988 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8988 -327.07297 -327.07297 -0.0039558074 -0.032424485 0.0043110736 0.016245989 -327.07297 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8988 -327.07297 -327.07297 -0.0039558074 -0.032424485 0.0043110736 0.016245989 -327.07297 0 9000 -327.07297 -327.07297 0.00017514072 -0.0006837995 0.00064761572 0.00056160592 -327.07297 0 9008 -327.07297 -327.07297 0.0016353223 0.00079327305 0.00094428136 0.0031684126 -327.07297 0 Loop time of 0.167805 on 1 procs for 20 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.072967757 -327.072967758 -327.072967758 Force two-norm initial, final = 5.67743e-05 6.23327e-06 Force max component initial, final = 4.04107e-05 3.9488e-06 Final line search alpha, max atom move = 1 3.9488e-06 Iterations, force evaluations = 20 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14367 | 0.14367 | 0.14367 | 0.0 | 85.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.56 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Other | | 0.02312 | | | 13.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9008 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9008 -327.07297 -327.07297 -0.0035416381 -0.031262283 0.0042979532 0.016339415 -327.07297 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9008 -327.07297 -327.07297 -0.0035416381 -0.031262283 0.0042979532 0.016339415 -327.07297 0 9100 -327.07297 -327.07297 6.4139874e-06 -3.5076978e-05 5.3790272e-05 5.2866853e-07 -327.07297 0 9200 -327.07297 -327.07297 5.645003e-07 -1.1462884e-06 1.731518e-07 2.6666375e-06 -327.07297 0 9262 -327.07297 -327.07297 -1.2729066e-09 -7.1981597e-09 -3.0548089e-09 6.4342487e-09 -327.07297 0 Loop time of 2.12428 on 1 procs for 254 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.072967851 -327.072967851 -327.072967851 Force two-norm initial, final = 5.55988e-05 1.81224e-11 Force max component initial, final = 3.89622e-05 8.97107e-12 Final line search alpha, max atom move = 1 8.97107e-12 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8856 | 1.8856 | 1.8856 | 0.0 | 88.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14639 | 0.14639 | 0.14639 | 0.0 | 6.89 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.00 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.03 Other | | 0.09172 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9262 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9262 -327.07297 -327.07297 0.0026106207 0.015940551 -0.0016163016 -0.0064923878 -327.07297 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9262 -327.07297 -327.07297 0.0026106207 0.015940551 -0.0016163016 -0.0064923878 -327.07297 0 9300 -327.07297 -327.07297 2.2375775e-05 -0.00020187806 0.00081547251 -0.00054646713 -327.07297 0 9400 -327.07297 -327.07297 7.9106715e-07 8.6272334e-07 8.6686004e-07 6.4361808e-07 -327.07297 0 9500 -327.07297 -327.07297 -1.1392945e-08 -1.805025e-08 -1.1281038e-08 -4.847547e-09 -327.07297 0 9538 -327.07297 -327.07297 -1.7531053e-09 -2.8040425e-09 -4.8047638e-09 2.3494905e-09 -327.07297 0 Loop time of 2.31146 on 1 procs for 276 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.072967791 -327.072967791 -327.072967791 Force two-norm initial, final = 2.72912e-05 1.2852e-11 Force max component initial, final = 1.98667e-05 5.98818e-12 Final line search alpha, max atom move = 1 5.98818e-12 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.979 | 1.979 | 1.979 | 0.0 | 85.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069915 | 0.069915 | 0.069915 | 0.0 | 3.02 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.02 Other | | 0.2619 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9538 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9538 -327.07297 -327.07297 0.0025665027 0.016114466 -0.0017369355 -0.0066780225 -327.07297 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9538 -327.07297 -327.07297 0.0025665027 0.016114466 -0.0017369355 -0.0066780225 -327.07297 0 9600 -327.07297 -327.07297 0.00072881418 -2.608409e-05 0.0014844294 0.00072809723 -327.07297 0 9700 -327.07297 -327.07297 1.5679768e-08 3.1757486e-07 1.1133851e-07 -3.8187406e-07 -327.07297 0 9702 -327.07297 -327.07297 -2.3654837e-07 -1.963734e-07 -3.0584839e-07 -2.0742332e-07 -327.07297 0 Loop time of 1.38015 on 1 procs for 164 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.072967758 -327.072967758 -327.072967758 Force two-norm initial, final = 2.75408e-05 5.25409e-10 Force max component initial, final = 2.00835e-05 3.81179e-10 Final line search alpha, max atom move = 1 3.81179e-10 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2154 | 1.2154 | 1.2154 | 0.0 | 88.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0279 | 0.0279 | 0.0279 | 0.0 | 2.02 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.02 Other | | 0.1365 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9702 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9702 -327.07297 -327.07297 0.002522151 0.016288182 -0.0018578682 -0.0068638606 -327.07297 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9702 -327.07297 -327.07297 0.002522151 0.016288182 -0.0018578682 -0.0068638606 -327.07297 0 9800 -327.07297 -327.07297 1.1371067e-07 -1.1851806e-06 1.4945419e-07 1.3768584e-06 -327.07297 0 9900 -327.07297 -327.07297 1.231372e-07 3.6043263e-08 1.9255813e-07 1.4081021e-07 -327.07297 0 9940 -327.07297 -327.07297 -1.0855826e-08 -9.0712931e-09 -1.0139175e-08 -1.3357011e-08 -327.07297 0 Loop time of 1.98521 on 1 procs for 238 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 = -327.072967751 -327.072967751 -327.072967751 Force two-norm initial, final = 2.77926e-05 3.61182e-11 Force max component initial, final = 2.03e-05 1.66469e-11 Final line search alpha, max atom move = 1 1.66469e-11 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7295 | 1.7295 | 1.7295 | 0.0 | 87.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031314 | 0.031314 | 0.031314 | 0.0 | 1.58 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.00 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.02 Other | | 0.2238 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9940 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9940 -327.07297 -327.07297 0.0024782604 0.016462278 -0.001978204 -0.0070492926 -327.07297 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9940 -327.07297 -327.07297 0.0024782604 0.016462278 -0.001978204 -0.0070492926 -327.07297 0 9953 -327.07297 -327.07297 -0.011214594 -0.0068336714 -0.01670803 -0.010102081 -327.07297 0 Loop time of 0.121186 on 1 procs for 13 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 = -327.072967771 -327.072967771 -327.072967771 Force two-norm initial, final = 2.80469e-05 2.58297e-05 Force max component initial, final = 2.0517e-05 2.08232e-05 Final line search alpha, max atom move = 1 2.08232e-05 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11872 | 0.11872 | 0.11872 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.02 Other | | 0.001802 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9953 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9953 -327.07297 -327.07297 -0.012448201 -0.015086601 -0.015703814 -0.0065541866 -327.07297 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9953 -327.07297 -327.07297 -0.012448201 -0.015086601 -0.015703814 -0.0065541866 -327.07297 0 10000 -327.07297 -327.07297 9.9245823e-06 6.0473067e-06 1.4214983e-05 9.5114574e-06 -327.07297 0 10020 -327.07297 -327.07297 8.8201519e-05 0.00040003565 -0.00032409767 0.00018866657 -327.07297 0 Loop time of 0.569507 on 1 procs for 67 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 = -327.072967758 -327.072967758 -327.072967758 Force two-norm initial, final = 2.95897e-05 6.87308e-07 Force max component initial, final = 1.95717e-05 4.98565e-07 Final line search alpha, max atom move = 1 4.98565e-07 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55701 | 0.55701 | 0.55701 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031314 | 0.0031314 | 0.0031314 | 0.0 | 0.55 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.01 Modify | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Other | | 0.009176 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10020 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10020 -327.07297 -327.07297 -0.0011564309 -0.0078094271 0.0006499682 0.0036901663 -327.07297 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10020 -327.07297 -327.07297 -0.0011564309 -0.0078094271 0.0006499682 0.0036901663 -327.07297 0 10100 -327.07297 -327.07297 -3.3636643e-07 -3.6487732e-07 -2.7005085e-07 -3.7417114e-07 -327.07297 0 10200 -327.07297 -327.07297 -2.9202272e-09 3.7484359e-09 -1.7868207e-09 -1.0722297e-08 -327.07297 0 10300 -327.07297 -327.07297 4.4044839e-09 8.7223589e-09 3.8075499e-09 6.83543e-10 -327.07297 0 10307 -327.07297 -327.07297 3.3883916e-09 -2.5611293e-09 1.0083207e-08 2.6430971e-09 -327.07297 0 Loop time of 2.40399 on 1 procs for 287 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.072967751 -327.072967751 -327.072967751 Force two-norm initial, final = 1.36777e-05 1.44347e-11 Force max component initial, final = 9.7329e-06 1.25667e-11 Final line search alpha, max atom move = 1 1.25667e-11 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1225 | 2.1225 | 2.1225 | 0.0 | 88.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013275 | 0.013275 | 0.013275 | 0.0 | 0.55 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.02 Other | | 0.2675 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10307 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10307 -327.07297 -327.07297 -0.0012556581 -0.0081659882 0.00094391816 0.0034550958 -327.07297 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10307 -327.07297 -327.07297 -0.0012556581 -0.0081659882 0.00094391816 0.0034550958 -327.07297 0 10400 -327.07297 -327.07297 -1.1574158e-06 -9.5499037e-07 -1.2745715e-06 -1.2426855e-06 -327.07297 0 10423 -327.07297 -327.07297 1.5096969e-06 -4.4570074e-06 6.2406203e-06 2.7454779e-06 -327.07297 0 Loop time of 0.965848 on 1 procs for 116 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 = -327.072967751 -327.072967751 -327.072967751 Force two-norm initial, final = 1.39281e-05 1.02444e-08 Force max component initial, final = 1.01773e-05 7.77769e-09 Final line search alpha, max atom move = 1 7.77769e-09 Iterations, force evaluations = 116 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86673 | 0.86673 | 0.86673 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025776 | 0.025776 | 0.025776 | 0.0 | 2.67 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.020637 | 0.020637 | 0.020637 | 0.0 | 2.14 Other | | 0.05267 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:01:36 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.09774 4.09774 4.09774 Created orthogonal box = (0 0 0) to (5.01869 2.89754 137.218) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.69159 5.79508 7.0975 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 2 1 31 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -325.72964 -325.72964 2640.9944 -1824.6627 -1824.6627 11572.309 -325.72964 0 100 -326.53285 -326.53285 -5.0847738 6.6520571 -39.46619 17.559811 -326.53285 0 200 -326.54239 -326.54239 15.02703 -34.891742 42.329971 37.642862 -326.54239 0 300 -326.54461 -326.54461 12.521207 20.012335 16.910307 0.64097969 -326.54461 0 400 -326.60054 -326.60054 789.61336 5367.6133 -805.29591 -2193.4773 -326.60054 0 500 -327.23109 -327.23109 -591.01428 -362.07986 -856.38739 -554.57559 -327.23109 0 600 -327.3226 -327.3226 253.8961 218.41563 906.17007 -362.89741 -327.3226 0 700 -327.35601 -327.35601 29.058645 73.590008 48.561953 -34.976025 -327.35601 0 800 -327.38226 -327.38226 23.968777 59.568753 -179.33172 191.66929 -327.38226 0 900 -327.38845 -327.38845 2.4252007 5.2751914 14.186714 -12.186303 -327.38845 0 1000 -327.39348 -327.39348 -92.119914 -114.66497 -62.19873 -99.496042 -327.39348 0 1100 -327.39799 -327.39799 -121.08792 -129.73364 -83.95045 -149.57968 -327.39799 0 1200 -327.40194 -327.40194 -12.739497 2.487833 -60.629081 19.922757 -327.40194 0 1300 -327.40303 -327.40303 -6.0241023 -6.9537394 -46.918872 35.800304 -327.40303 0 1400 -327.40556 -327.40556 -10.972157 -10.774451 21.009891 -43.15191 -327.40556 0 1500 -327.40574 -327.40574 7.9811879 14.054668 0.1231144 9.7657812 -327.40574 0 1600 -327.40581 -327.40581 3.0672765 10.649136 -6.4278091 4.9805029 -327.40581 0 1700 -327.40583 -327.40583 1.5374648 -1.5062174 0.3607828 5.7578288 -327.40583 0 1800 -327.40583 -327.40583 5.2045981 0.29135097 7.6905576 7.6318857 -327.40583 0 1900 -327.40584 -327.40584 -0.22268434 0.4795582 -0.81384191 -0.33376931 -327.40584 0 2000 -327.40584 -327.40584 1.0622794 0.019839823 1.5069859 1.6600126 -327.40584 0 2100 -327.40584 -327.40584 -0.059061604 0.011967697 0.79673856 -0.98589107 -327.40584 0 2200 -327.40584 -327.40584 0.057691259 0.066545854 0.054392861 0.052135061 -327.40584 0 2300 -327.40584 -327.40584 0.1178425 0.36029672 -0.25696142 0.25019219 -327.40584 0 2332 -327.40584 -327.40584 0.023378724 0.046741003 0.027646386 -0.004251216 -327.40584 0 Loop time of 24.2546 on 1 procs for 2332 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.729642399 -327.405840583 -327.405840583 Force two-norm initial, final = 15.9738 0.000112012 Force max component initial, final = 14.4126 5.83843e-05 Final line search alpha, max atom move = 1 5.83843e-05 Iterations, force evaluations = 2332 4663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.399 | 16.399 | 16.399 | 0.0 | 67.61 Neigh | 4.9374 | 4.9374 | 4.9374 | 0.0 | 20.36 Comm | 1.1723 | 1.1723 | 1.1723 | 0.0 | 4.83 Output | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.745 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19627 ave 19627 max 19627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19627 Ave neighs/atom = 169.198 Neighbor list builds = 1172 Dangerous builds = 709 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2332 -325.69249 -325.69249 2656.7684 2373.1744 -5961.0132 11558.144 -325.69249 0 2400 -326.99106 -326.99106 -1791.1155 -1337.701 -1748.4159 -2287.2296 -326.99106 0 2500 -327.26305 -327.26305 192.93564 411.33862 37.447324 130.02097 -327.26305 0 2600 -327.37512 -327.37512 128.1945 194.4161 102.96701 87.2004 -327.37512 0 2700 -327.38752 -327.38752 -9.893682 -28.763193 -42.799711 41.881857 -327.38752 0 2800 -327.38922 -327.38922 14.667834 8.1727404 30.030005 5.8007579 -327.38922 0 2900 -327.38983 -327.38983 -0.41033349 -8.1111523 11.598366 -4.7182136 -327.38983 0 3000 -327.39139 -327.39139 -0.50434051 -19.431218 -30.531014 48.44921 -327.39139 0 3100 -327.39146 -327.39146 -2.3299547 4.215838 -1.9889822 -9.2167199 -327.39146 0 3200 -327.39156 -327.39156 6.7681658 6.476269 8.3610014 5.4672271 -327.39156 0 3300 -327.39161 -327.39161 5.3796795 3.544191 13.535695 -0.94084758 -327.39161 0 3400 -327.39163 -327.39163 1.9436539 3.0482652 -0.34369311 3.1263895 -327.39163 0 3500 -327.39163 -327.39163 0.94111823 -2.7648815 -0.57188333 6.1601195 -327.39163 0 3600 -327.39164 -327.39164 -0.55237935 -1.4875599 -2.7931674 2.6235892 -327.39164 0 3700 -327.39164 -327.39164 1.5095799 1.2490967 1.1779235 2.1017197 -327.39164 0 3800 -327.39164 -327.39164 -0.12616897 0.14328497 0.59401917 -1.1158111 -327.39164 0 3900 -327.39164 -327.39164 0.49122872 0.50141016 0.33906004 0.63321598 -327.39164 0 4000 -327.39164 -327.39164 -0.54859125 -0.5524805 -0.11159977 -0.9816935 -327.39164 0 4100 -327.39164 -327.39164 0.213612 0.66955204 -0.18796501 0.15924896 -327.39164 0 4200 -327.39164 -327.39164 -0.030845614 -0.28774819 -0.1623799 0.35759125 -327.39164 0 4300 -327.39164 -327.39164 -0.0044407448 -0.024059394 0.022964472 -0.012227312 -327.39164 0 4377 -327.39164 -327.39164 0.0025749883 -0.00057059281 -0.00066705403 0.0089626119 -327.39164 0 Loop time of 19.3605 on 1 procs for 2045 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -325.692494169 -327.391642675 -327.391642675 Force two-norm initial, final = 17.5156 1.60775e-05 Force max component initial, final = 14.3956 1.11622e-05 Final line search alpha, max atom move = 1 1.11622e-05 Iterations, force evaluations = 2045 4089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.622 | 14.622 | 14.622 | 0.0 | 75.53 Neigh | 2.5612 | 2.5612 | 2.5612 | 0.0 | 13.23 Comm | 0.77061 | 0.77061 | 0.77061 | 0.0 | 3.98 Output | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.406 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 610 Dangerous builds = 371 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4377 -327.36111 -327.36111 11.337258 10.309617 2.1853195 21.516836 -327.36111 0 4400 -327.36111 -327.36111 -0.35272417 -0.56689865 0.62468672 -1.1159606 -327.36111 0 4500 -327.36111 -327.36111 0.059345051 -0.0021258823 0.024511303 0.15564973 -327.36111 0 4600 -327.36111 -327.36111 -0.0029340154 -0.025281773 -0.02952527 0.046004997 -327.36111 0 4700 -327.36111 -327.36111 -0.0039802074 -0.0069880606 -0.0038813251 -0.0010712365 -327.36111 0 4731 -327.36111 -327.36111 -2.5508576e-06 6.4487889e-07 -3.4023184e-06 -4.8951332e-06 -327.36111 0 Loop time of 2.94511 on 1 procs for 354 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.361113187 -327.361114564 -327.361114564 Force two-norm initial, final = 0.0299759 4.77843e-07 Force max component initial, final = 0.0267998 1.0153e-07 Final line search alpha, max atom move = 1 1.0153e-07 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5343 | 2.5343 | 2.5343 | 0.0 | 86.05 Neigh | 0.019254 | 0.019254 | 0.019254 | 0.0 | 0.65 Comm | 0.11439 | 0.11439 | 0.11439 | 0.0 | 3.88 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.02 Other | | 0.2764 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 4731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4731 -327.0222 -327.0222 629.69087 -2801.1961 2459.9993 2230.2694 -327.0222 0 4800 -327.05748 -327.05748 -17.235646 -7.0083637 -6.2757183 -38.422856 -327.05748 0 4900 -327.05798 -327.05798 -0.028166446 0.61162413 0.90692716 -1.6030506 -327.05798 0 5000 -327.05798 -327.05798 0.0091144042 0.0425699 -0.023530147 0.0083034596 -327.05798 0 5091 -327.05798 -327.05798 -0.0012171801 0.0022067719 -0.0049714206 -0.00088689149 -327.05798 0 Loop time of 3.37461 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 = energy tolerance Energy initial, next-to-last, final = -327.02219838 -327.05797691 -327.05797691 Force two-norm initial, final = 5.47024 2.05698e-05 Force max component initial, final = 3.489 6.18677e-06 Final line search alpha, max atom move = 1 6.18677e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4559 | 2.4559 | 2.4559 | 0.0 | 72.78 Neigh | 0.49449 | 0.49449 | 0.49449 | 0.0 | 14.65 Comm | 0.059275 | 0.059275 | 0.059275 | 0.0 | 1.76 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.021164 | 0.021164 | 0.021164 | 0.0 | 0.63 Other | | 0.3437 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 85 Dangerous builds = 50 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5091 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5091 -327.05782 -327.05782 0.26030352 -1.0259528 0.70878626 1.0980771 -327.05782 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5091 -327.05782 -327.05782 0.26030352 -1.0259528 0.70878626 1.0980771 -327.05782 0 5100 -327.05782 -327.05782 -0.28211346 -1.5846692 0.82249626 -0.084167438 -327.05782 0 5200 -327.05782 -327.05782 0.016160588 -0.027239571 0.050476012 0.025245323 -327.05782 0 5300 -327.05782 -327.05782 3.3839796e-05 0.00012721227 1.2080627e-06 -2.6900941e-05 -327.05782 0 5400 -327.05782 -327.05782 5.7972026e-05 5.3288358e-05 5.5706954e-05 6.4920765e-05 -327.05782 0 5500 -327.05782 -327.05782 -4.655136e-09 -1.2243015e-06 1.7911732e-06 -5.8083717e-07 -327.05782 0 5527 -327.05782 -327.05782 -1.0800284e-08 1.749637e-09 -5.6390161e-09 -2.8511474e-08 -327.05782 0 Loop time of 3.58268 on 1 procs for 436 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.057817991 -327.057818066 -327.057818066 Force two-norm initial, final = 0.0023521 4.56766e-11 Force max component initial, final = 0.00136854 3.5534e-11 Final line search alpha, max atom move = 1 3.5534e-11 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1026 | 3.1026 | 3.1026 | 0.0 | 86.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060934 | 0.060934 | 0.060934 | 0.0 | 1.70 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.02 Other | | 0.4181 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5527 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5527 -327.05777 -327.05777 0.080772839 -0.31572303 0.21960177 0.33843977 -327.05777 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5527 -327.05777 -327.05777 0.080772839 -0.31572303 0.21960177 0.33843977 -327.05777 0 5600 -327.05777 -327.05777 -0.030376197 -0.043236494 -0.029112768 -0.018779328 -327.05777 0 5700 -327.05777 -327.05777 -0.012599981 0.034969104 -0.032827036 -0.039942012 -327.05777 0 5800 -327.05777 -327.05777 -0.00099186307 9.752453e-05 0.00053711425 -0.003610228 -327.05777 0 5900 -327.05777 -327.05777 0.00019704268 -0.0012390468 0.0021540525 -0.0003238777 -327.05777 0 5914 -327.05777 -327.05777 0.00037802684 -0.0016077819 0.00098464312 0.0017572193 -327.05777 0 Loop time of 3.18772 on 1 procs for 387 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.057769047 -327.05776911 -327.05776911 Force two-norm initial, final = 0.00122374 3.32784e-06 Force max component initial, final = 0.000424958 2.19004e-06 Final line search alpha, max atom move = 1 2.19004e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8228 | 2.8228 | 2.8228 | 0.0 | 88.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058795 | 0.058795 | 0.058795 | 0.0 | 1.84 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.02 Other | | 0.3052 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5914 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5914 -327.05783 -327.05783 -0.099632699 0.39511731 -0.27354735 -0.42046805 -327.05783 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5914 -327.05783 -327.05783 -0.099632699 0.39511731 -0.27354735 -0.42046805 -327.05783 0 6000 -327.05783 -327.05783 0.010967326 0.19287206 -0.080722807 -0.079247277 -327.05783 0 6100 -327.05783 -327.05783 0.0089877254 0.004514065 -0.0065943984 0.029043509 -327.05783 0 6197 -327.05783 -327.05783 0.002078924 -0.0020200076 0.0043286296 0.00392815 -327.05783 0 Loop time of 2.33353 on 1 procs for 283 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 = -327.057830008 -327.057830072 -327.057830072 Force two-norm initial, final = 0.00131615 8.75389e-06 Force max component initial, final = 0.000524032 5.3948e-06 Final line search alpha, max atom move = 1 5.3948e-06 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.045 | 2.045 | 2.045 | 0.0 | 87.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10688 | 0.10688 | 0.10688 | 0.0 | 4.58 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.02 Other | | 0.181 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6197 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6197 -327.05779 -327.05779 0.07475371 -0.2896629 0.20355361 0.31037042 -327.05779 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6197 -327.05779 -327.05779 0.07475371 -0.2896629 0.20355361 0.31037042 -327.05779 0 6200 -327.05779 -327.05779 -0.36737721 -0.062721657 -2.1254903 1.0860803 -327.05779 0 6300 -327.05779 -327.05779 -0.026815105 -0.033258036 -0.025560394 -0.021626886 -327.05779 0 6347 -327.05779 -327.05779 6.0733725e-06 2.6198853e-05 1.5302935e-06 -9.5090292e-06 -327.05779 0 Loop time of 1.23127 on 1 procs for 150 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.057785835 -327.057785852 -327.057785852 Force two-norm initial, final = 0.000791672 4.09309e-07 Force max component initial, final = 0.000386817 1.07994e-07 Final line search alpha, max atom move = 1 1.07994e-07 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0529 | 1.0529 | 1.0529 | 0.0 | 85.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047647 | 0.047647 | 0.047647 | 0.0 | 3.87 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.02 Other | | 0.1303 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6347 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6347 -327.05777 -327.05777 0.027486455 -0.10950389 0.075690912 0.11627234 -327.05777 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6347 -327.05777 -327.05777 0.027486455 -0.10950389 0.075690912 0.11627234 -327.05777 0 6400 -327.05777 -327.05777 -0.025955466 -0.040108416 -0.023636692 -0.01412129 -327.05777 0 6500 -327.05777 -327.05777 -0.00069785149 -0.0024466019 0.00066263794 -0.00030959052 -327.05777 0 6600 -327.05777 -327.05777 -0.00077367551 -0.00085917045 -0.0012019476 -0.00025990848 -327.05777 0 6700 -327.05777 -327.05777 -1.3494835e-06 1.1135015e-05 -1.9508328e-05 4.3248625e-06 -327.05777 0 6763 -327.05777 -327.05777 -2.7843114e-07 -2.6470616e-07 -2.776824e-07 -2.9290484e-07 -327.05777 0 Loop time of 3.41927 on 1 procs for 416 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.057769094 -327.05776911 -327.05776911 Force two-norm initial, final = 0.000564721 9.02875e-10 Force max component initial, final = 0.000205634 3.65049e-10 Final line search alpha, max atom move = 1 3.65049e-10 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8941 | 2.8941 | 2.8941 | 0.0 | 84.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13329 | 0.13329 | 0.13329 | 0.0 | 3.90 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.03 Other | | 0.3909 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6763 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6763 -327.05778 -327.05778 -0.017717885 0.068584994 -0.047845867 -0.073892782 -327.05778 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6763 -327.05778 -327.05778 -0.017717885 0.068584994 -0.047845867 -0.073892782 -327.05778 0 6800 -327.05778 -327.05778 -0.013918531 -0.047951829 -0.050326831 0.056523067 -327.05778 0 6900 -327.05778 -327.05778 0.00013062739 -0.00022842324 0.0015635638 -0.00094325841 -327.05778 0 7000 -327.05778 -327.05778 -1.0531773e-06 -3.6452025e-06 -1.4223251e-06 1.9079958e-06 -327.05778 0 7100 -327.05778 -327.05778 1.9971123e-07 1.8419882e-07 1.8794125e-07 2.2699361e-07 -327.05778 0 7107 -327.05778 -327.05778 -4.1945221e-08 -5.4705608e-08 -6.5399541e-08 -5.730513e-09 -327.05778 0 Loop time of 2.83339 on 1 procs for 344 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 = -327.057779833 -327.057779848 -327.057779848 Force two-norm initial, final = 0.000537268 1.12136e-10 Force max component initial, final = 0.000199988 8.15079e-11 Final line search alpha, max atom move = 1 8.15079e-11 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4681 | 2.4681 | 2.4681 | 0.0 | 87.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077066 | 0.077066 | 0.077066 | 0.0 | 2.72 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.021059 | 0.021059 | 0.021059 | 0.0 | 0.74 Other | | 0.267 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7107 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7107 -327.05777 -327.05777 0.014526216 -0.056611838 0.039411426 0.06077906 -327.05777 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7107 -327.05777 -327.05777 0.014526216 -0.056611838 0.039411426 0.06077906 -327.05777 0 7138 -327.05777 -327.05777 -0.016747757 0.020253224 -0.020680711 -0.049815785 -327.05777 0 Loop time of 0.260293 on 1 procs for 31 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.05777104 -327.057771044 -327.057771044 Force two-norm initial, final = 0.00028421 7.43491e-05 Force max component initial, final = 0.000103118 6.20858e-05 Final line search alpha, max atom move = 1 6.20858e-05 Iterations, force evaluations = 31 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23423 | 0.23423 | 0.23423 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014353 | 0.0014353 | 0.0014353 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.02 Other | | 0.02457 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7138 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7138 -327.05777 -327.05777 -0.013519847 0.0081671409 -0.012150132 -0.036576549 -327.05777 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7138 -327.05777 -327.05777 -0.013519847 0.0081671409 -0.012150132 -0.036576549 -327.05777 0 7200 -327.05777 -327.05777 0.00088058568 0.00070533927 0.00016867721 0.0017677406 -327.05777 0 7300 -327.05777 -327.05777 1.4798723e-05 0.00014620857 8.8641322e-05 -0.00019045372 -327.05777 0 7400 -327.05777 -327.05777 -1.6455106e-07 -3.1285856e-06 2.2881034e-07 2.4061221e-06 -327.05777 0 7500 -327.05777 -327.05777 1.0498761e-07 6.4033825e-08 1.4168891e-07 1.0924011e-07 -327.05777 0 7555 -327.05777 -327.05777 -7.9953738e-09 -1.1944132e-08 -6.4962976e-09 -5.5456922e-09 -327.05777 0 Loop time of 3.41236 on 1 procs for 417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.057769105 -327.05776911 -327.05776911 Force two-norm initial, final = 0.000268527 2.27101e-11 Force max component initial, final = 9.84749e-05 1.48861e-11 Final line search alpha, max atom move = 1 1.48861e-11 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9402 | 2.9402 | 2.9402 | 0.0 | 86.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076219 | 0.076219 | 0.076219 | 0.0 | 2.23 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.02 Other | | 0.395 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7555 -327.05777 -327.05777 -0.0080728129 0.0324459 -0.022355952 -0.034308387 -327.05777 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using '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) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7555 -327.05777 -327.05777 -0.0080728129 0.0324459 -0.022355952 -0.034308387 -327.05777 0 7600 -327.05777 -327.05777 -0.00023216616 0.032404925 -0.0532975 0.020196076 -327.05777 0 7700 -327.05777 -327.05777 -0.00058805331 -0.00033785972 -0.00062612339 -0.00080017682 -327.05777 0 7744 -327.05777 -327.05777 -4.5715489e-06 -2.8167487e-05 -1.1576934e-05 2.6029774e-05 -327.05777 0 Loop time of 1.55103 on 1 procs for 189 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.057774042 -327.057774046 -327.057774046 Force two-norm initial, final = 0.000267483 5.07567e-08 Force max component initial, final = 9.96977e-05 3.51054e-08 Final line search alpha, max atom move = 1 3.51054e-08 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3775 | 1.3775 | 1.3775 | 0.0 | 88.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065845 | 0.065845 | 0.065845 | 0.0 | 4.25 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.02 Other | | 0.1072 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7744 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7744 -327.05777 -327.05777 0.0054486947 -0.021830901 0.015038558 0.023138427 -327.05777 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7744 -327.05777 -327.05777 0.0054486947 -0.021830901 0.015038558 0.023138427 -327.05777 0 7779 -327.05777 -327.05777 -0.012871393 -0.047510208 6.8736952e-05 0.0088272925 -327.05777 0 Loop time of 0.282164 on 1 procs for 35 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.057770718 -327.057770719 -327.057770719 Force two-norm initial, final = 0.000137051 6.05891e-05 Force max component initial, final = 5.06304e-05 5.92123e-05 Final line search alpha, max atom move = 1 5.92123e-05 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25525 | 0.25525 | 0.25525 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016577 | 0.0016577 | 0.0016577 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Other | | 0.02518 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7779 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7779 -327.05777 -327.05777 -0.010242798 -0.058181289 0.0073984497 0.020054444 -327.05777 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7779 -327.05777 -327.05777 -0.010242798 -0.058181289 0.0073984497 0.020054444 -327.05777 0 7800 -327.05777 -327.05777 -0.041953421 -0.059475431 -0.055736408 -0.010648425 -327.05777 0 7900 -327.05777 -327.05777 0.0011307242 0.0012733552 0.0014506983 0.00066811904 -327.05777 0 8000 -327.05777 -327.05777 3.1896693e-08 1.9118389e-07 -8.5931571e-08 -9.5622368e-09 -327.05777 0 8100 -327.05777 -327.05777 2.280777e-08 6.6515457e-08 -7.8447722e-09 9.7526252e-09 -327.05777 0 8200 -327.05777 -327.05777 1.4778758e-09 -2.4667861e-09 -1.3317607e-09 8.2321742e-09 -327.05777 0 8275 -327.05777 -327.05777 2.0552496e-09 2.0816695e-09 1.9703712e-09 2.113708e-09 -327.05777 0 Loop time of 4.05769 on 1 procs for 496 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 = -327.057769109 -327.05776911 -327.05776911 Force two-norm initial, final = 0.000151211 4.8724e-12 Force max component initial, final = 7.25118e-05 2.63433e-12 Final line search alpha, max atom move = 1 2.63433e-12 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5793 | 3.5793 | 3.5793 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05944 | 0.05944 | 0.05944 | 0.0 | 1.46 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.00 Modify | 0.021395 | 0.021395 | 0.021395 | 0.0 | 0.53 Other | | 0.3973 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8275 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8275 -327.05777 -327.05777 -0.00019651423 0.00046171206 -0.00039172692 -0.00065952784 -327.05777 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8275 -327.05777 -327.05777 -0.00019651423 0.00046171206 -0.00039172692 -0.00065952784 -327.05777 0 8300 -327.05777 -327.05777 -0.00017641027 -0.00067922758 -0.00054629091 0.00069628769 -327.05777 0 8400 -327.05777 -327.05777 2.2364811e-06 2.4041328e-06 2.0307192e-06 2.2745912e-06 -327.05777 0 8412 -327.05777 -327.05777 1.6120081e-06 7.8467947e-07 3.9333348e-06 1.1801012e-07 -327.05777 0 Loop time of 1.1286 on 1 procs for 137 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.057769217 -327.057769218 -327.057769218 Force two-norm initial, final = 0.000129568 1.32402e-08 Force max component initial, final = 4.76638e-05 4.90214e-09 Final line search alpha, max atom move = 1 4.90214e-09 Iterations, force evaluations = 137 274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93233 | 0.93233 | 0.93233 | 0.0 | 82.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04301 | 0.04301 | 0.04301 | 0.0 | 3.81 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.03 Other | | 0.1529 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8412 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8412 -327.05777 -327.05777 0.00045408711 -0.0016250088 0.0011678315 0.0018194386 -327.05777 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8412 -327.05777 -327.05777 0.00045408711 -0.0016250088 0.0011678315 0.0018194386 -327.05777 0 8500 -327.05777 -327.05777 8.0938125e-06 3.3528064e-05 8.0987384e-05 -9.0234011e-05 -327.05777 0 8600 -327.05777 -327.05777 -1.8726772e-08 -7.5713748e-08 -3.8359274e-08 5.7892707e-08 -327.05777 0 8700 -327.05777 -327.05777 9.6854228e-10 -3.6091662e-09 -6.5387336e-09 1.3053527e-08 -327.05777 0 8708 -327.05777 -327.05777 -1.2844875e-09 1.7834431e-09 -6.182766e-09 5.4586044e-10 -327.05777 0 Loop time of 2.44671 on 1 procs for 296 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.057768949 -327.057768949 -327.057768949 Force two-norm initial, final = 6.4872e-05 8.74701e-12 Force max component initial, final = 2.40266e-05 7.70563e-12 Final line search alpha, max atom move = 1 7.70563e-12 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1594 | 2.1594 | 2.1594 | 0.0 | 88.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054591 | 0.054591 | 0.054591 | 0.0 | 2.23 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.03 Other | | 0.2319 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8708 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8708 -327.05777 -327.05777 -0.00025375287 0.001157267 -0.00076634092 -0.0011521847 -327.05777 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8708 -327.05777 -327.05777 -0.00025375287 0.001157267 -0.00076634092 -0.0011521847 -327.05777 0 8752 -327.05777 -327.05777 8.3415512e-06 -0.0009905728 -0.00040136878 0.0014169662 -327.05777 0 Loop time of 0.352273 on 1 procs for 44 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -327.05776911 -327.05776911 -327.05776911 Force two-norm initial, final = 6.48219e-05 3.00061e-06 Force max component initial, final = 2.39518e-05 1.76598e-06 Final line search alpha, max atom move = 0.5 8.82988e-07 Iterations, force evaluations = 44 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30333 | 0.30333 | 0.30333 | 0.0 | 86.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002094 | 0.002094 | 0.002094 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Other | | 0.04676 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8752 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8752 -327.05777 -327.05777 0.00022375254 -0.0019178889 0.00022376036 0.0023653861 -327.05777 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8752 -327.05777 -327.05777 0.00022375254 -0.0019178889 0.00022376036 0.0023653861 -327.05777 0 8800 -327.05777 -327.05777 4.2354989e-05 -0.0010424393 0.0011584997 1.1004612e-05 -327.05777 0 8877 -327.05777 -327.05777 -1.0466069e-07 -1.5960991e-07 -8.8414659e-08 -6.5957515e-08 -327.05777 0 Loop time of 1.03634 on 1 procs for 125 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.057768976 -327.057768976 -327.057768976 Force two-norm initial, final = 3.27005e-05 7.07767e-10 Force max component initial, final = 1.20344e-05 1.98923e-10 Final line search alpha, max atom move = 1 1.98923e-10 Iterations, force evaluations = 125 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90302 | 0.90302 | 0.90302 | 0.0 | 87.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042574 | 0.042574 | 0.042574 | 0.0 | 4.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.03 Other | | 0.09045 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8877 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8877 -327.05777 -327.05777 3.8768705e-05 -0.00023176217 0.0001425292 0.00020553908 -327.05777 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8877 -327.05777 -327.05777 3.8768705e-05 -0.00023176217 0.0001425292 0.00020553908 -327.05777 0 8900 -327.05777 -327.05777 -0.0023203805 0.0044977062 -0.0099159973 -0.0015428504 -327.05777 0 9000 -327.05777 -327.05777 -4.4548314e-06 -4.8119229e-06 -4.2441015e-06 -4.3084699e-06 -327.05777 0 9060 -327.05777 -327.05777 -1.6268857e-08 -2.4868146e-08 -4.5976032e-09 -1.9340824e-08 -327.05777 0 Loop time of 1.50527 on 1 procs for 183 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 = -327.057768949 -327.057768949 -327.057768949 Force two-norm initial, final = 3.23936e-05 4.2923e-11 Force max component initial, final = 1.19274e-05 3.09934e-11 Final line search alpha, max atom move = 1 3.09934e-11 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3004 | 1.3004 | 1.3004 | 0.0 | 86.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02879 | 0.02879 | 0.02879 | 0.0 | 1.91 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.03 Other | | 0.1756 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9060 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9060 -327.05777 -327.05777 -0.00013769964 0.0004641373 -0.00033994537 -0.00053729086 -327.05777 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9060 -327.05777 -327.05777 -0.00013769964 0.0004641373 -0.00033994537 -0.00053729086 -327.05777 0 9100 -327.05777 -327.05777 -0.00033189643 0.007288759 -0.0048769619 -0.0034074864 -327.05777 0 9185 -327.05777 -327.05777 -4.6705853e-06 -3.3212238e-06 -6.224422e-06 -4.46611e-06 -327.05777 0 Loop time of 1.01549 on 1 procs for 125 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.05776903 -327.05776903 -327.05776903 Force two-norm initial, final = 3.24061e-05 1.0837e-08 Force max component initial, final = 1.19648e-05 7.75754e-09 Final line search alpha, max atom move = 1 7.75754e-09 Iterations, force evaluations = 125 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89093 | 0.89093 | 0.89093 | 0.0 | 87.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026062 | 0.026062 | 0.026062 | 0.0 | 2.57 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.02 Other | | 0.09822 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9185 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9185 -327.05777 -327.05777 8.630967e-05 -0.00032258594 0.00022424803 0.00035726692 -327.05777 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9185 -327.05777 -327.05777 8.630967e-05 -0.00032258594 0.00022424803 0.00035726692 -327.05777 0 9200 -327.05777 -327.05777 -0.00016480576 -0.00024613159 -0.00012749747 -0.00012078824 -327.05777 0 9227 -327.05777 -327.05777 0.0001241358 0.00012525236 0.00014485552 0.00010229953 -327.05777 0 Loop time of 0.353654 on 1 procs for 42 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.057768976 -327.057768976 -327.057768976 Force two-norm initial, final = 1.62097e-05 5.72848e-07 Force max component initial, final = 5.99461e-06 1.8439e-07 Final line search alpha, max atom move = 1 1.8439e-07 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30505 | 0.30505 | 0.30505 | 0.0 | 86.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042791 | 0.042791 | 0.042791 | 0.0 | 12.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Other | | 0.005699 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9227 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9227 -327.05777 -327.05777 0.00017097925 -2.007748e-05 0.0002546942 0.00027832104 -327.05777 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9227 -327.05777 -327.05777 0.00017097925 -2.007748e-05 0.0002546942 0.00027832104 -327.05777 0 9285 -327.05777 -327.05777 4.2989632e-06 1.8501582e-05 -1.4180586e-05 8.5758944e-06 -327.05777 0 Loop time of 0.473965 on 1 procs for 58 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.057768949 -327.057768949 -327.057768949 Force two-norm initial, final = 1.62078e-05 3.51497e-08 Force max component initial, final = 5.96922e-06 2.30587e-08 Final line search alpha, max atom move = 1 2.30587e-08 Iterations, force evaluations = 58 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40211 | 0.40211 | 0.40211 | 0.0 | 84.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023101 | 0.023101 | 0.023101 | 0.0 | 4.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Other | | 0.04865 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9285 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9285 -327.05777 -327.05777 7.0007821e-06 4.7119201e-05 -2.4987352e-05 -1.1295031e-06 -327.05777 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9285 -327.05777 -327.05777 7.0007821e-06 4.7119201e-05 -2.4987352e-05 -1.1295031e-06 -327.05777 0 9300 -327.05777 -327.05777 -1.2143948e-06 -2.0147506e-05 4.561591e-05 -2.9111588e-05 -327.05777 0 9400 -327.05777 -327.05777 5.3602556e-07 -2.9005795e-06 4.4300417e-06 7.8614548e-08 -327.05777 0 9423 -327.05777 -327.05777 -1.943823e-08 -1.398408e-07 4.9857625e-08 3.1668485e-08 -327.05777 0 Loop time of 1.13166 on 1 procs for 138 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -327.057768949 -327.057768949 -327.057768949 Force two-norm initial, final = 1.6192e-05 1.9087e-10 Force max component initial, final = 5.9501e-06 1.74285e-10 Final line search alpha, max atom move = 1 1.74285e-10 Iterations, force evaluations = 138 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97995 | 0.97995 | 0.97995 | 0.0 | 86.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043037 | 0.043037 | 0.043037 | 0.0 | 3.80 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.01 Modify | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.03 Other | | 0.1083 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:01:26 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 ***********************************************************